# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
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data_mo_fs243_0m
#TrackingRef 'CCDC_fs243_cif.txt'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H33 N5 O4, C2 H3 N'
_chemical_formula_sum            'C35 H36 N6 O4'
_chemical_formula_weight         604.70

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7783(6)
_cell_length_b                   11.5330(7)
_cell_length_c                   15.7730(14)
_cell_angle_alpha                102.191(2)
_cell_angle_beta                 95.289(2)
_cell_angle_gamma                112.7240(10)
_cell_volume                     1573.63(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    6964
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.37
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9765
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX Duo CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33726
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         30.17
_reflns_number_total             9237
_reflns_number_gt                5662
_reflns_threshold_expression     'I > 2\s(I)'

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
SHELXTL and PLATON (Spek, 2009)
;

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_iucr_refine_instructions_details 
;
TITL mo_fs243_0m in P-1 (100K)
CELL 0.71073 9.7783 11.5330 15.7730 102.191 95.289 112.724
ZERR 2.00 0.0006 0.0007 0.0014 0.002 0.002 0.001
LATT 1
SFAC C H N O
UNIT 70 72 12 8
TEMP 24.000
SIZE 0.187 0.274 0.279
L.S. 10
BOND $H
FMAP 2 1 60
PLAN 20
OMIT -4 -5 1
OMIT -4 -5 2
ACTA
CONF
WGHT 0.0759 0.1765
FVAR 0.46568 0.44429
O1 4 0.786003 0.202170 0.405915 11.00000 0.06184 0.05308 =
0.03824 0.00689 -0.00525 0.03366
O2 4 0.561547 0.186109 0.011596 11.00000 0.05445 0.08256 =
0.04169 0.03115 0.00633 0.01951
O3 4 0.746003 0.463507 0.151851 11.00000 0.04504 0.06449 =
0.09873 0.04222 0.03086 0.03497
PART 1
O4 4 1.450055 0.465408 0.149428 21.00000 0.05559 0.10355 =
0.09881 0.02900 0.00863 0.05183
AFIX 3
H1O4 2 1.537471 0.461261 0.150283 21.00000 -1.50000
AFIX 0
PART 2
O4A 4 1.444801 0.446613 0.091102 -21.00000 0.04453 0.09119 =
0.15097 0.05063 0.03420 0.03758
AFIX 3
H2O4 2 1.497326 0.401553 0.095462 -21.00000 -1.50000
AFIX 0
PART 0
N1 3 0.869384 -0.178011 0.301886 11.00000 0.04453 0.05116 =
0.04768 0.01696 0.00135 0.02656
N2 3 0.750069 0.597173 0.533865 11.00000 0.06599 0.05236 =
0.05497 0.00428 0.00791 0.02849
N3 3 0.650544 0.208409 0.156537 11.00000 0.02821 0.04874 =
0.03912 0.02076 0.00458 0.01206
N4 3 0.797992 0.288674 0.158120 11.00000 0.02916 0.04592 =
0.05157 0.02128 0.01021 0.01686
N5 3 1.073127 0.406905 0.126734 11.00000 0.03255 0.04579 =
0.05040 0.01583 0.00989 0.01854
C1 1 0.757385 0.096491 0.336110 11.00000 0.03722 0.04486 =
0.03338 0.01216 0.00355 0.01826
C2 1 0.822505 0.013637 0.353380 11.00000 0.03877 0.05054 =
0.03607 0.01657 0.00092 0.02075
AFIX 43
H2A 2 0.879109 0.031781 0.409067 11.00000 -1.20000
AFIX 0
C3 1 0.803413 -0.095525 0.288113 11.00000 0.03051 0.04621 =
0.04125 0.01929 0.00704 0.01699
C4 1 0.716508 -0.121800 0.203214 11.00000 0.03145 0.04423 =
0.03926 0.01270 0.00514 0.01617
C5 1 0.652467 -0.038220 0.189794 11.00000 0.03406 0.04914 =
0.03421 0.01396 0.00295 0.01958
AFIX 43
H5A 2 0.594091 -0.056516 0.134645 11.00000 -1.20000
AFIX 0
C6 1 0.670487 0.072590 0.254584 11.00000 0.03164 0.04379 =
0.03517 0.01599 0.00565 0.01739
C7 1 0.600575 0.162916 0.235255 11.00000 0.03135 0.04280 =
0.03414 0.01614 0.00624 0.01599
C8 1 0.639495 0.275593 0.315098 11.00000 0.03409 0.04165 =
0.03997 0.01431 0.00624 0.01624
C9 1 0.587133 0.372202 0.313411 11.00000 0.03690 0.04770 =
0.04780 0.01740 0.00677 0.01917
AFIX 43
H9A 2 0.526329 0.364105 0.261619 11.00000 -1.20000
AFIX 0
C10 1 0.620048 0.478133 0.383518 11.00000 0.04018 0.04379 =
0.05519 0.01605 0.01249 0.01868
C11 1 0.713366 0.491348 0.462660 11.00000 0.04342 0.04293 =
0.04954 0.01046 0.01214 0.01503
C12 1 0.767035 0.396664 0.465933 11.00000 0.04776 0.04958 =
0.04228 0.01020 0.00420 0.02138
AFIX 43
H12A 2 0.828926 0.404410 0.517169 11.00000 -1.20000
AFIX 0
C13 1 0.728822 0.290611 0.393195 11.00000 0.04063 0.04498 =
0.04192 0.01506 0.00684 0.02046
C14 1 0.430882 0.090327 0.197054 11.00000 0.03139 0.03790 =
0.04252 0.01467 0.00721 0.01636
C15 1 0.315402 0.031768 0.238517 11.00000 0.04144 0.04695 =
0.05143 0.01913 0.01510 0.01887
AFIX 43
H15A 2 0.335210 0.031944 0.297367 11.00000 -1.20000
AFIX 0
C16 1 0.168304 -0.027705 0.190259 11.00000 0.03639 0.05149 =
0.07531 0.02170 0.01958 0.01445
AFIX 43
H16A 2 0.088836 -0.066627 0.217576 11.00000 -1.20000
AFIX 0
C17 1 0.138007 -0.030001 0.102105 11.00000 0.03118 0.05591 =
0.07711 0.01828 -0.00115 0.01141
AFIX 43
H17A 2 0.038920 -0.071348 0.070850 11.00000 -1.20000
AFIX 0
C18 1 0.253558 0.028486 0.060528 11.00000 0.03748 0.05707 =
0.05583 0.01799 -0.00384 0.01579
AFIX 43
H18A 2 0.234164 0.027085 0.001392 11.00000 -1.20000
AFIX 0
C19 1 0.399771 0.089567 0.109474 11.00000 0.03342 0.04352 =
0.04373 0.01561 0.00217 0.01701
C20 1 0.540824 0.163625 0.082344 11.00000 0.03783 0.05012 =
0.03942 0.01884 0.00386 0.01919
C21 1 0.832827 0.410833 0.148240 11.00000 0.03498 0.04813 =
0.04923 0.02056 0.01040 0.02082
C23 1 1.038080 0.599137 0.119300 11.00000 0.04476 0.05098 =
0.08319 0.03047 0.02156 0.02603
AFIX 43
H23A 2 0.976769 0.644041 0.123879 11.00000 -1.20000
AFIX 0
C24 1 1.180585 0.654576 0.100156 11.00000 0.05085 0.05462 =
0.10244 0.04172 0.02950 0.02239
AFIX 43
H24A 2 1.216601 0.737311 0.090867 11.00000 -1.20000
AFIX 0
C25 1 1.268038 0.585431 0.095091 11.00000 0.03724 0.06314 =
0.08348 0.03132 0.02346 0.01932
AFIX 43
H25A 2 1.364123 0.620890 0.082192 11.00000 -1.20000
AFIX 0
C26 1 1.212018 0.462443 0.109343 11.00000 0.03427 0.05275 =
0.05365 0.01517 0.01137 0.02035
C27 1 0.699386 -0.236121 0.130437 11.00000 0.04826 0.05527 =
0.04974 0.00855 0.00030 0.02852
AFIX 137
H27A 2 0.640112 -0.238380 0.077587 11.00000 -1.50000
H27B 2 0.649747 -0.315208 0.147242 11.00000 -1.50000
H27C 2 0.797315 -0.228120 0.119790 11.00000 -1.50000
AFIX 0
C22 1 0.989386 0.476013 0.131382 11.00000 0.03343 0.04468 =
0.04796 0.01784 0.01107 0.01822
C28 1 0.561158 0.578922 0.376397 11.00000 0.05551 0.05056 =
0.07395 0.01852 0.01499 0.02797
AFIX 137
H28A 2 0.498317 0.553234 0.319279 11.00000 -1.50000
H28B 2 0.644486 0.661617 0.383917 11.00000 -1.50000
H28C 2 0.503031 0.586338 0.421445 11.00000 -1.50000
AFIX 0
C29 1 0.959272 -0.160680 0.384996 11.00000 0.04844 0.06526 =
0.05006 0.02318 0.00200 0.03005
AFIX 23
H29A 2 0.899238 -0.163231 0.430786 11.00000 -1.20000
H29B 2 1.044990 -0.076241 0.401289 11.00000 -1.20000
AFIX 0
C30 1 1.014324 -0.267151 0.377557 11.00000 0.07904 0.08822 =
0.07142 0.02955 0.00007 0.05532
AFIX 137
H30A 2 1.073589 -0.255363 0.433281 11.00000 -1.50000
H30B 2 1.075206 -0.263349 0.332943 11.00000 -1.50000
H30C 2 0.929233 -0.350540 0.361709 11.00000 -1.50000
AFIX 0
C31 1 0.838628 0.615212 0.617815 11.00000 0.05106 0.06191 =
0.05918 -0.00146 0.00484 0.02080
AFIX 23
H31A 2 0.939870 0.625924 0.610544 11.00000 -1.20000
H31B 2 0.793341 0.538600 0.639156 11.00000 -1.20000
AFIX 0
C32 1 0.846577 0.734136 0.684496 11.00000 0.06623 0.06923 =
0.06676 -0.00700 0.01005 0.02099
AFIX 137
H32A 2 0.910242 0.747760 0.739065 11.00000 -1.50000
H32B 2 0.746941 0.720892 0.694571 11.00000 -1.50000
H32C 2 0.887594 0.809254 0.662184 11.00000 -1.50000
AFIX 0
C33 1 1.302983 0.382874 0.105420 11.00000 0.04827 0.07066 =
0.08962 0.02213 0.02243 0.03553
AFIX 23
PART 1
H33A 2 1.260048 0.313172 0.133420 21.00000 -1.20000
H33B 2 1.302400 0.344254 0.044393 21.00000 -1.20000
PART 2
H33C 2 1.310612 0.359944 0.160190 -21.00000 -1.20000
H33D 2 1.250283 0.303484 0.059070 -21.00000 -1.20000
AFIX 0
PART 0
N6 3 0.635278 0.894505 0.527530 11.00000 0.14746 0.12390 =
0.08265 0.02201 0.03227 0.04161
C34 1 0.443874 0.829646 0.384283 11.00000 0.07802 0.08850 =
0.15622 0.05576 0.03306 0.04327
AFIX 137
H34A 2 0.373681 0.740042 0.372714 11.00000 -1.50000
H34B 2 0.497795 0.840356 0.336575 11.00000 -1.50000
H34C 2 0.389875 0.884060 0.389402 11.00000 -1.50000
AFIX 0
C35 1 0.549246 0.866356 0.465494 11.00000 0.09270 0.06970 =
0.09567 0.02596 0.04259 0.03885
H1N4 2 0.859527 0.250879 0.144976 11.00000 0.06279
H1N1 2 0.831976 -0.250237 0.266897 11.00000 0.05941
H1N2 2 0.700169 0.641114 0.531030 11.00000 0.06481

HKLF 4 1 -1 0 0 0 -1 0 1 1 1

REM mo_fs243_0m in P-1 (100K)
REM R1 = 0.0488 for 5662 Fo > 4sig(Fo) and 0.0865 for all 9237 data
REM 433 parameters refined using 0 restraints

END

WGHT 0.0759 0.1765
REM Highest difference peak 0.211, deepest hole -0.195, 1-sigma level 0.038
Q1 1 0.7377 0.0955 0.2855 11.00000 0.05 0.21
Q2 1 0.7201 -0.1226 0.2562 11.00000 0.05 0.21
Q3 1 0.7119 0.3079 0.3540 11.00000 0.05 0.20
Q4 1 0.6228 0.2167 0.2792 11.00000 0.05 0.20
Q5 1 0.5112 0.1194 0.2075 11.00000 0.05 0.19
Q6 1 0.5984 0.1984 0.1201 11.00000 0.05 0.19
Q7 1 0.4387 0.7546 0.3259 11.00000 0.05 0.19
Q8 1 0.7812 -0.0864 0.2400 11.00000 0.05 0.18
Q9 1 1.2272 0.2782 0.0820 11.00000 0.05 0.17
Q10 1 0.6449 0.4771 0.4247 11.00000 0.05 0.17
Q11 1 0.4004 0.1231 0.1468 11.00000 0.05 0.17
Q12 1 0.4525 0.1356 0.0986 11.00000 0.05 0.17
Q13 1 1.0442 0.3301 0.1172 11.00000 0.05 0.16
Q14 1 0.7722 0.3625 0.4214 11.00000 0.05 0.16
Q15 1 0.6076 0.4168 0.3589 11.00000 0.05 0.16
Q16 1 0.8049 0.0589 0.3413 11.00000 0.05 0.16
Q17 1 1.2025 0.6755 0.1657 11.00000 0.05 0.16
Q18 1 0.4205 0.0812 0.1580 11.00000 0.05 0.15
Q19 1 0.9856 -0.3672 0.3200 11.00000 0.05 0.15
Q20 1 0.6712 0.0292 0.2185 11.00000 0.05 0.15
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.1765P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9237
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.78600(13) 0.20217(11) 0.40592(7) 0.0499(3) Uani 1 1 d . . .
O2 O 0.56155(14) 0.18611(13) 0.01160(7) 0.0603(3) Uani 1 1 d . . .
O3 O 0.74600(13) 0.46351(12) 0.15185(9) 0.0610(3) Uani 1 1 d . . .
O4 O 1.4501(5) 0.4654(5) 0.1494(8) 0.080(2) Uani 0.444(16) 1 d P A 1
H1O4 H 1.5375 0.4613 0.1503 0.120 Uiso 0.444(16) 1 d PR A 1
O4A O 1.4448(5) 0.4466(5) 0.0911(9) 0.089(3) Uani 0.556(16) 1 d P A 2
H2O4 H 1.4973 0.4016 0.0955 0.133 Uiso 0.556(16) 1 d PR A 2
N1 N 0.86938(15) -0.17801(14) 0.30189(9) 0.0456(3) Uani 1 1 d . . .
N2 N 0.75007(19) 0.59717(15) 0.53387(10) 0.0585(4) Uani 1 1 d . . .
N3 N 0.65054(12) 0.20841(12) 0.15654(8) 0.0386(3) Uani 1 1 d . . .
N4 N 0.79799(13) 0.28867(12) 0.15812(8) 0.0403(3) Uani 1 1 d . . .
N5 N 1.07313(13) 0.40690(12) 0.12673(8) 0.0416(3) Uani 1 1 d . . .
C1 C 0.75738(16) 0.09649(14) 0.33611(9) 0.0381(3) Uani 1 1 d . . .
C2 C 0.82250(16) 0.01364(14) 0.35338(9) 0.0407(3) Uani 1 1 d . . .
H2A H 0.8791 0.0318 0.4091 0.049 Uiso 1 1 calc R . .
C3 C 0.80341(15) -0.09552(14) 0.28811(9) 0.0378(3) Uani 1 1 d . . .
C4 C 0.71651(15) -0.12180(14) 0.20321(9) 0.0381(3) Uani 1 1 d . . .
C5 C 0.65247(15) -0.03822(14) 0.18979(9) 0.0382(3) Uani 1 1 d . . .
H5A H 0.5941 -0.0565 0.1346 0.046 Uiso 1 1 calc R . .
C6 C 0.67049(15) 0.07259(13) 0.25458(9) 0.0355(3) Uani 1 1 d . . .
C7 C 0.60058(14) 0.16292(13) 0.23526(8) 0.0350(3) Uani 1 1 d . . .
C8 C 0.63950(15) 0.27559(13) 0.31510(9) 0.0379(3) Uani 1 1 d . . .
C9 C 0.58713(16) 0.37220(14) 0.31341(10) 0.0430(3) Uani 1 1 d . . .
H9A H 0.5263 0.3641 0.2616 0.052 Uiso 1 1 calc R . .
C10 C 0.62005(17) 0.47813(15) 0.38352(11) 0.0453(3) Uani 1 1 d . . .
C11 C 0.71337(18) 0.49135(15) 0.46266(10) 0.0463(3) Uani 1 1 d . . .
C12 C 0.76704(18) 0.39666(15) 0.46593(10) 0.0469(4) Uani 1 1 d . . .
H12A H 0.8289 0.4044 0.5172 0.056 Uiso 1 1 calc R . .
C13 C 0.72882(17) 0.29061(14) 0.39320(10) 0.0412(3) Uani 1 1 d . . .
C14 C 0.43088(15) 0.09033(13) 0.19705(9) 0.0360(3) Uani 1 1 d . . .
C15 C 0.31540(17) 0.03177(15) 0.23852(11) 0.0450(3) Uani 1 1 d . . .
H15A H 0.3352 0.0319 0.2974 0.054 Uiso 1 1 calc R . .
C16 C 0.16830(18) -0.02770(16) 0.19026(13) 0.0542(4) Uani 1 1 d . . .
H16A H 0.0888 -0.0666 0.2176 0.065 Uiso 1 1 calc R . .
C17 C 0.13801(18) -0.03000(17) 0.10211(13) 0.0576(4) Uani 1 1 d . . .
H17A H 0.0389 -0.0713 0.0709 0.069 Uiso 1 1 calc R . .
C18 C 0.25356(17) 0.02849(16) 0.06053(12) 0.0518(4) Uani 1 1 d . . .
H18A H 0.2342 0.0271 0.0014 0.062 Uiso 1 1 calc R . .
C19 C 0.39977(16) 0.08957(14) 0.10947(9) 0.0396(3) Uani 1 1 d . . .
C20 C 0.54082(16) 0.16362(14) 0.08234(9) 0.0413(3) Uani 1 1 d . . .
C21 C 0.83283(16) 0.41083(15) 0.14824(10) 0.0416(3) Uani 1 1 d . . .
C23 C 1.03808(19) 0.59914(16) 0.11930(12) 0.0550(4) Uani 1 1 d . . .
H23A H 0.9768 0.6440 0.1239 0.066 Uiso 1 1 calc R . .
C24 C 1.1806(2) 0.65458(18) 0.10016(14) 0.0647(5) Uani 1 1 d . . .
H24A H 1.2166 0.7373 0.0909 0.078 Uiso 1 1 calc R . .
C25 C 1.26804(18) 0.58543(18) 0.09509(13) 0.0590(4) Uani 1 1 d . . .
H25A H 1.3641 0.6209 0.0822 0.071 Uiso 1 1 calc R . .
C26 C 1.21202(16) 0.46244(15) 0.10934(10) 0.0458(3) Uani 1 1 d . A .
C27 C 0.69939(19) -0.23612(16) 0.13044(11) 0.0504(4) Uani 1 1 d . . .
H27A H 0.6401 -0.2384 0.0776 0.076 Uiso 1 1 calc R . .
H27B H 0.6497 -0.3152 0.1472 0.076 Uiso 1 1 calc R . .
H27C H 0.7973 -0.2281 0.1198 0.076 Uiso 1 1 calc R . .
C22 C 0.98939(15) 0.47601(14) 0.13138(10) 0.0403(3) Uani 1 1 d . . .
C28 C 0.5612(2) 0.57892(17) 0.37640(13) 0.0577(4) Uani 1 1 d . . .
H28A H 0.4983 0.5532 0.3193 0.086 Uiso 1 1 calc R . .
H28B H 0.6445 0.6616 0.3839 0.086 Uiso 1 1 calc R . .
H28C H 0.5030 0.5863 0.4214 0.086 Uiso 1 1 calc R . .
C29 C 0.95927(19) -0.16068(17) 0.38500(11) 0.0518(4) Uani 1 1 d . . .
H29A H 0.8992 -0.1632 0.4308 0.062 Uiso 1 1 calc R . .
H29B H 1.0450 -0.0762 0.4013 0.062 Uiso 1 1 calc R . .
C30 C 1.0143(3) -0.2672(2) 0.37756(14) 0.0727(6) Uani 1 1 d . . .
H30A H 1.0736 -0.2554 0.4333 0.109 Uiso 1 1 calc R . .
H30B H 1.0752 -0.2633 0.3329 0.109 Uiso 1 1 calc R . .
H30C H 0.9292 -0.3505 0.3617 0.109 Uiso 1 1 calc R . .
C31 C 0.8386(2) 0.61521(18) 0.61782(12) 0.0616(5) Uani 1 1 d . . .
H31A H 0.9399 0.6259 0.6105 0.074 Uiso 1 1 calc R . .
H31B H 0.7933 0.5386 0.6392 0.074 Uiso 1 1 calc R . .
C32 C 0.8466(2) 0.7341(2) 0.68450(14) 0.0741(6) Uani 1 1 d . . .
H32A H 0.9102 0.7478 0.7391 0.111 Uiso 1 1 calc R . .
H32B H 0.7469 0.7209 0.6946 0.111 Uiso 1 1 calc R . .
H32C H 0.8876 0.8093 0.6622 0.111 Uiso 1 1 calc R . .
C33 C 1.3030(2) 0.38287(19) 0.10542(15) 0.0653(5) Uani 1 1 d . . .
H33A H 1.2600 0.3132 0.1334 0.078 Uiso 0.444(16) 1 calc PR A 1
H33B H 1.3024 0.3443 0.0444 0.078 Uiso 0.444(16) 1 calc PR A 1
H33C H 1.3106 0.3599 0.1602 0.078 Uiso 0.556(16) 1 d PR A 2
H33D H 1.2503 0.3035 0.0591 0.078 Uiso 0.556(16) 1 d PR A 2
N6 N 0.6353(4) 0.8945(3) 0.52753(18) 0.1230(9) Uani 1 1 d . . .
C34 C 0.4439(3) 0.8296(3) 0.3843(2) 0.1003(9) Uani 1 1 d . . .
H34A H 0.3737 0.7400 0.3727 0.150 Uiso 1 1 calc R . .
H34B H 0.4978 0.8404 0.3366 0.150 Uiso 1 1 calc R . .
H34C H 0.3899 0.8841 0.3894 0.150 Uiso 1 1 calc R . .
C35 C 0.5492(3) 0.8664(2) 0.4655(2) 0.0821(7) Uani 1 1 d . . .
H1N4 H 0.860(2) 0.2509(18) 0.1450(12) 0.063(5) Uiso 1 1 d . . .
H1N1 H 0.832(2) -0.2502(19) 0.2669(13) 0.059(6) Uiso 1 1 d . . .
H1N2 H 0.700(2) 0.641(2) 0.5310(13) 0.065(6) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0618(7) 0.0531(6) 0.0382(5) 0.0069(5) -0.0053(5) 0.0337(6)
O2 0.0545(7) 0.0826(8) 0.0417(6) 0.0311(6) 0.0063(5) 0.0195(6)
O3 0.0450(6) 0.0645(7) 0.0987(9) 0.0422(7) 0.0309(6) 0.0350(6)
O4 0.056(2) 0.104(3) 0.099(5) 0.029(3) 0.009(2) 0.052(2)
O4A 0.0445(16) 0.091(2) 0.151(7) 0.051(3) 0.034(3) 0.0376(17)
N1 0.0445(7) 0.0512(8) 0.0477(7) 0.0170(6) 0.0013(6) 0.0266(6)
N2 0.0660(10) 0.0524(8) 0.0550(9) 0.0043(7) 0.0079(7) 0.0285(8)
N3 0.0282(5) 0.0487(7) 0.0391(6) 0.0208(5) 0.0046(5) 0.0121(5)
N4 0.0292(6) 0.0459(7) 0.0516(7) 0.0213(5) 0.0102(5) 0.0169(5)
N5 0.0326(6) 0.0458(7) 0.0504(7) 0.0158(5) 0.0099(5) 0.0185(5)
C1 0.0372(7) 0.0449(7) 0.0334(7) 0.0122(6) 0.0035(5) 0.0183(6)
C2 0.0388(7) 0.0505(8) 0.0361(7) 0.0166(6) 0.0009(6) 0.0208(6)
C3 0.0305(6) 0.0462(7) 0.0413(7) 0.0193(6) 0.0070(5) 0.0170(6)
C4 0.0314(6) 0.0442(7) 0.0393(7) 0.0127(6) 0.0051(5) 0.0162(6)
C5 0.0341(7) 0.0491(8) 0.0342(7) 0.0140(6) 0.0029(5) 0.0196(6)
C6 0.0316(6) 0.0438(7) 0.0352(7) 0.0160(6) 0.0056(5) 0.0174(6)
C7 0.0314(6) 0.0428(7) 0.0341(7) 0.0161(5) 0.0062(5) 0.0160(6)
C8 0.0341(7) 0.0416(7) 0.0400(7) 0.0143(6) 0.0062(6) 0.0162(6)
C9 0.0369(7) 0.0477(8) 0.0478(8) 0.0174(6) 0.0068(6) 0.0192(6)
C10 0.0402(8) 0.0438(8) 0.0552(9) 0.0160(7) 0.0125(7) 0.0187(6)
C11 0.0434(8) 0.0429(8) 0.0495(9) 0.0105(7) 0.0121(7) 0.0150(7)
C12 0.0478(8) 0.0496(8) 0.0423(8) 0.0102(7) 0.0042(7) 0.0214(7)
C13 0.0406(7) 0.0450(8) 0.0419(7) 0.0151(6) 0.0068(6) 0.0205(6)
C14 0.0314(6) 0.0379(7) 0.0425(7) 0.0147(6) 0.0072(5) 0.0164(5)
C15 0.0414(8) 0.0470(8) 0.0514(9) 0.0191(7) 0.0151(7) 0.0189(7)
C16 0.0364(8) 0.0515(9) 0.0753(12) 0.0217(8) 0.0196(8) 0.0144(7)
C17 0.0312(7) 0.0559(10) 0.0771(12) 0.0183(9) -0.0011(7) 0.0114(7)
C18 0.0375(8) 0.0571(9) 0.0558(9) 0.0180(8) -0.0038(7) 0.0158(7)
C19 0.0334(7) 0.0435(7) 0.0437(8) 0.0156(6) 0.0022(6) 0.0170(6)
C20 0.0378(7) 0.0501(8) 0.0394(7) 0.0188(6) 0.0039(6) 0.0192(6)
C21 0.0350(7) 0.0481(8) 0.0492(8) 0.0206(6) 0.0104(6) 0.0208(6)
C23 0.0448(8) 0.0510(9) 0.0832(12) 0.0305(9) 0.0216(8) 0.0260(7)
C24 0.0508(10) 0.0546(10) 0.1024(15) 0.0417(10) 0.0295(10) 0.0224(8)
C25 0.0372(8) 0.0631(10) 0.0835(13) 0.0313(9) 0.0235(8) 0.0193(8)
C26 0.0343(7) 0.0527(9) 0.0537(9) 0.0152(7) 0.0114(6) 0.0203(7)
C27 0.0483(9) 0.0553(9) 0.0497(9) 0.0086(7) 0.0003(7) 0.0285(8)
C22 0.0334(7) 0.0447(8) 0.0480(8) 0.0178(6) 0.0111(6) 0.0182(6)
C28 0.0555(10) 0.0506(9) 0.0740(12) 0.0185(8) 0.0150(9) 0.0280(8)
C29 0.0484(9) 0.0653(10) 0.0501(9) 0.0232(8) 0.0020(7) 0.0300(8)
C30 0.0790(14) 0.0882(14) 0.0714(12) 0.0295(11) 0.0001(10) 0.0553(12)
C31 0.0511(10) 0.0619(11) 0.0592(11) -0.0015(8) 0.0048(8) 0.0208(9)
C32 0.0662(12) 0.0692(12) 0.0668(12) -0.0070(10) 0.0101(10) 0.0210(10)
C33 0.0483(10) 0.0707(12) 0.0896(14) 0.0221(10) 0.0224(10) 0.0355(9)
N6 0.147(2) 0.124(2) 0.0827(16) 0.0220(15) 0.0323(17) 0.0416(19)
C34 0.0780(16) 0.0885(17) 0.156(3) 0.0558(18) 0.0331(17) 0.0433(14)
C35 0.0927(18) 0.0697(14) 0.0957(18) 0.0260(13) 0.0426(16) 0.0389(14)

_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 C1 1.3744(17) . ?
O1 C13 1.3783(17) . ?
O2 C20 1.2153(17) . ?
O3 C21 1.2190(17) . ?
O4 C33 1.391(5) . ?
O4 H1O4 0.8734 . ?
O4 H2O4 1.2455 . ?
O4A C33 1.362(4) . ?
O4A H1O4 1.1748 . ?
O4A H2O4 0.8680 . ?
N1 C3 1.3798(18) . ?
N1 C29 1.4395(19) . ?
N1 H1N1 0.816(19) . ?
N2 C11 1.374(2) . ?
N2 C31 1.442(2) . ?
N2 H1N2 0.83(2) . ?
N3 C20 1.3684(17) . ?
N3 N4 1.3743(16) . ?
N3 C7 1.4982(16) . ?
N4 C21 1.3627(19) . ?
N4 H1N4 0.885(19) . ?
N5 C26 1.3419(18) . ?
N5 C22 1.3423(17) . ?
C1 C6 1.3854(18) . ?
C1 C2 1.3931(19) . ?
C2 C3 1.384(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.4237(19) . ?
C4 C5 1.3763(19) . ?
C4 C27 1.496(2) . ?
C5 C6 1.396(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.5137(18) . ?
C7 C8 1.5026(19) . ?
C7 C14 1.5319(18) . ?
C8 C13 1.3802(19) . ?
C8 C9 1.3982(19) . ?
C9 C10 1.371(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.420(2) . ?
C10 C28 1.502(2) . ?
C11 C12 1.390(2) . ?
C12 C13 1.388(2) . ?
C12 H12A 0.9300 . ?
C14 C15 1.3757(19) . ?
C14 C19 1.3843(19) . ?
C15 C16 1.391(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.387(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.377(2) . ?
C17 H17A 0.9300 . ?
C18 C19 1.3875(19) . ?
C18 H18A 0.9300 . ?
C19 C20 1.472(2) . ?
C21 C22 1.4999(19) . ?
C23 C22 1.374(2) . ?
C23 C24 1.383(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.373(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(2) . ?
C25 H25A 0.9300 . ?
C26 C33 1.501(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.508(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.512(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9600 . ?
C33 H33D 0.9600 . ?
N6 C35 1.129(4) . ?
C34 C35 1.440(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
C1 O1 C13 118.20(11) . . ?
C33 O4 H1O4 134.6 . . ?
C33 O4 H2O4 89.2 . . ?
H1O4 O4 H2O4 47.8 . . ?
C33 O4A H1O4 111.4 . . ?
C33 O4A H2O4 110.5 . . ?
H1O4 O4A H2O4 51.1 . . ?
C3 N1 C29 123.40(14) . . ?
C3 N1 H1N1 115.1(13) . . ?
C29 N1 H1N1 118.3(13) . . ?
C11 N2 C31 123.40(15) . . ?
C11 N2 H1N2 115.7(14) . . ?
C31 N2 H1N2 119.1(14) . . ?
C20 N3 N4 121.89(11) . . ?
C20 N3 C7 115.94(11) . . ?
N4 N3 C7 122.16(10) . . ?
C21 N4 N3 119.70(12) . . ?
C21 N4 H1N4 119.0(12) . . ?
N3 N4 H1N4 117.2(12) . . ?
C26 N5 C22 117.47(12) . . ?
O1 C1 C6 123.29(12) . . ?
O1 C1 C2 114.78(12) . . ?
C6 C1 C2 121.92(13) . . ?
C3 C2 C1 120.35(12) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
N1 C3 C2 122.10(13) . . ?
N1 C3 C4 118.79(13) . . ?
C2 C3 C4 119.09(12) . . ?
C5 C4 C3 118.39(13) . . ?
C5 C4 C27 121.45(12) . . ?
C3 C4 C27 120.14(12) . . ?
C4 C5 C6 123.48(12) . . ?
C4 C5 H5A 118.3 . . ?
C6 C5 H5A 118.3 . . ?
C1 C6 C5 116.74(12) . . ?
C1 C6 C7 122.12(12) . . ?
C5 C6 C7 121.13(11) . . ?
N3 C7 C8 111.64(11) . . ?
N3 C7 C6 109.99(11) . . ?
C8 C7 C6 110.49(11) . . ?
N3 C7 C14 98.09(10) . . ?
C8 C7 C14 113.57(11) . . ?
C6 C7 C14 112.48(11) . . ?
C13 C8 C9 116.37(13) . . ?
C13 C8 C7 122.56(12) . . ?
C9 C8 C7 121.06(12) . . ?
C10 C9 C8 123.93(14) . . ?
C10 C9 H9A 118.0 . . ?
C8 C9 H9A 118.0 . . ?
C9 C10 C11 118.31(13) . . ?
C9 C10 C28 120.90(14) . . ?
C11 C10 C28 120.78(14) . . ?
N2 C11 C12 121.32(15) . . ?
N2 C11 C10 119.83(14) . . ?
C12 C11 C10 118.85(14) . . ?
C13 C12 C11 120.41(14) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
O1 C13 C8 123.28(13) . . ?
O1 C13 C12 114.59(13) . . ?
C8 C13 C12 122.12(13) . . ?
C15 C14 C19 120.22(13) . . ?
C15 C14 C7 128.57(13) . . ?
C19 C14 C7 111.20(12) . . ?
C14 C15 C16 118.36(15) . . ?
C14 C15 H15A 120.8 . . ?
C16 C15 H15A 120.8 . . ?
C17 C16 C15 121.17(15) . . ?
C17 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
C18 C17 C16 120.49(15) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 118.03(15) . . ?
C17 C18 H18A 121.0 . . ?
C19 C18 H18A 121.0 . . ?
C14 C19 C18 121.70(14) . . ?
C14 C19 C20 109.52(12) . . ?
C18 C19 C20 128.76(14) . . ?
O2 C20 N3 125.11(14) . . ?
O2 C20 C19 129.91(13) . . ?
N3 C20 C19 104.96(11) . . ?
O3 C21 N4 124.01(13) . . ?
O3 C21 C22 122.21(13) . . ?
N4 C21 C22 113.78(12) . . ?
C22 C23 C24 118.30(15) . . ?
C22 C23 H23A 120.8 . . ?
C24 C23 H23A 120.8 . . ?
C25 C24 C23 118.90(16) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 119.49(15) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
N5 C26 C25 122.14(14) . . ?
N5 C26 C33 116.03(14) . . ?
C25 C26 C33 121.83(14) . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C22 C23 123.69(13) . . ?
N5 C22 C21 116.70(12) . . ?
C23 C22 C21 119.59(13) . . ?
C10 C28 H28A 109.5 . . ?
C10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C30 109.90(14) . . ?
N1 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
N1 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 110.32(17) . . ?
N2 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N2 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4A C33 C26 113.2(2) . . ?
O4 C33 C26 108.0(3) . . ?
O4A C33 H33A 132.7 . . ?
O4 C33 H33A 110.1 . . ?
C26 C33 H33A 110.1 . . ?
O4A C33 H33B 73.6 . . ?
O4 C33 H33B 110.1 . . ?
C26 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
O4A C33 H33C 108.8 . . ?
O4 C33 H33C 76.1 . . ?
C26 C33 H33C 108.9 . . ?
H33B C33 H33C 135.8 . . ?
O4A C33 H33D 109.4 . . ?
O4 C33 H33D 139.2 . . ?
C26 C33 H33D 108.7 . . ?
H33A C33 H33D 72.8 . . ?
H33C C33 H33D 107.8 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C34 177.7(3) . . ?

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
C20 N3 N4 C21 64.98(19) . . . . ?
C7 N3 N4 C21 -116.01(14) . . . . ?
C13 O1 C1 C6 -1.9(2) . . . . ?
C13 O1 C1 C2 178.25(13) . . . . ?
O1 C1 C2 C3 -179.29(12) . . . . ?
C6 C1 C2 C3 0.9(2) . . . . ?
C29 N1 C3 C2 1.9(2) . . . . ?
C29 N1 C3 C4 -179.93(14) . . . . ?
C1 C2 C3 N1 178.24(13) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
N1 C3 C4 C5 -179.31(13) . . . . ?
C2 C3 C4 C5 -1.1(2) . . . . ?
N1 C3 C4 C27 -0.7(2) . . . . ?
C2 C3 C4 C27 177.51(13) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
C27 C4 C5 C6 -177.30(14) . . . . ?
O1 C1 C6 C5 179.46(13) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
O1 C1 C6 C7 0.7(2) . . . . ?
C2 C1 C6 C7 -179.48(13) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C4 C5 C6 C7 178.41(12) . . . . ?
C20 N3 C7 C8 -124.88(13) . . . . ?
N4 N3 C7 C8 56.05(16) . . . . ?
C20 N3 C7 C6 112.08(13) . . . . ?
N4 N3 C7 C6 -66.98(16) . . . . ?
C20 N3 C7 C14 -5.48(15) . . . . ?
N4 N3 C7 C14 175.46(12) . . . . ?
C1 C6 C7 N3 123.62(13) . . . . ?
C5 C6 C7 N3 -55.10(16) . . . . ?
C1 C6 C7 C8 -0.09(18) . . . . ?
C5 C6 C7 C8 -178.80(12) . . . . ?
C1 C6 C7 C14 -128.16(14) . . . . ?
C5 C6 C7 C14 53.12(17) . . . . ?
N3 C7 C8 C13 -121.97(14) . . . . ?
C6 C7 C8 C13 0.78(18) . . . . ?
C14 C7 C8 C13 128.26(14) . . . . ?
N3 C7 C8 C9 57.46(17) . . . . ?
C6 C7 C8 C9 -179.79(12) . . . . ?
C14 C7 C8 C9 -52.32(17) . . . . ?
C13 C8 C9 C10 0.3(2) . . . . ?
C7 C8 C9 C10 -179.17(13) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C8 C9 C10 C28 179.25(14) . . . . ?
C31 N2 C11 C12 -3.4(3) . . . . ?
C31 N2 C11 C10 177.23(16) . . . . ?
C9 C10 C11 N2 179.23(15) . . . . ?
C28 C10 C11 N2 0.2(2) . . . . ?
C9 C10 C11 C12 -0.2(2) . . . . ?
C28 C10 C11 C12 -179.13(14) . . . . ?
N2 C11 C12 C13 -179.89(15) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C1 O1 C13 C8 2.6(2) . . . . ?
C1 O1 C13 C12 -177.93(13) . . . . ?
C9 C8 C13 O1 178.40(13) . . . . ?
C7 C8 C13 O1 -2.1(2) . . . . ?
C9 C8 C13 C12 -1.0(2) . . . . ?
C7 C8 C13 C12 178.47(14) . . . . ?
C11 C12 C13 O1 -178.32(13) . . . . ?
C11 C12 C13 C8 1.1(2) . . . . ?
N3 C7 C14 C15 -174.97(14) . . . . ?
C8 C7 C14 C15 -57.03(18) . . . . ?
C6 C7 C14 C15 69.40(18) . . . . ?
N3 C7 C14 C19 4.25(14) . . . . ?
C8 C7 C14 C19 122.19(13) . . . . ?
C6 C7 C14 C19 -111.38(13) . . . . ?
C19 C14 C15 C16 0.1(2) . . . . ?
C7 C14 C15 C16 179.29(14) . . . . ?
C14 C15 C16 C17 0.9(2) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C15 C14 C19 C18 -1.3(2) . . . . ?
C7 C14 C19 C18 179.45(13) . . . . ?
C15 C14 C19 C20 177.25(13) . . . . ?
C7 C14 C19 C20 -2.04(16) . . . . ?
C17 C18 C19 C14 1.3(2) . . . . ?
C17 C18 C19 C20 -176.90(15) . . . . ?
N4 N3 C20 O2 2.0(2) . . . . ?
C7 N3 C20 O2 -177.03(14) . . . . ?
N4 N3 C20 C19 -176.33(12) . . . . ?
C7 N3 C20 C19 4.61(16) . . . . ?
C14 C19 C20 O2 -179.67(16) . . . . ?
C18 C19 C20 O2 -1.3(3) . . . . ?
C14 C19 C20 N3 -1.42(16) . . . . ?
C18 C19 C20 N3 176.94(15) . . . . ?
N3 N4 C21 O3 12.2(2) . . . . ?
N3 N4 C21 C22 -167.28(12) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C22 N5 C26 C25 -1.0(2) . . . . ?
C22 N5 C26 C33 179.48(14) . . . . ?
C24 C25 C26 N5 1.1(3) . . . . ?
C24 C25 C26 C33 -179.47(18) . . . . ?
C26 N5 C22 C23 0.1(2) . . . . ?
C26 N5 C22 C21 178.27(13) . . . . ?
C24 C23 C22 N5 0.9(3) . . . . ?
C24 C23 C22 C21 -177.30(16) . . . . ?
O3 C21 C22 N5 -178.41(15) . . . . ?
N4 C21 C22 N5 1.05(19) . . . . ?
O3 C21 C22 C23 -0.1(2) . . . . ?
N4 C21 C22 C23 179.33(15) . . . . ?
C3 N1 C29 C30 -179.91(15) . . . . ?
C11 N2 C31 C32 -174.73(17) . . . . ?
N5 C26 C33 O4A -177.5(6) . . . . ?
C25 C26 C33 O4A 3.0(7) . . . . ?
N5 C26 C33 O4 -137.4(6) . . . . ?
C25 C26 C33 O4 43.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.17
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.038
#===============================================================
#End of Cif

_database_code_depnum_ccdc_archive 'CCDC 935238'