# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1966801'
loop_
_audit_author_name
_audit_author_address
'Antonios HATZIDIMITRIOU'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   14.6494(8)
_cell_length_b                   17.8655(9)
_cell_length_c                   20.9791(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.5349(16)
_cell_angle_gamma                90
_cell_volume                     5398.1(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ga 0.2307 1.6083 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C30 H15 Ga1.50 N3 O9 
# Dc =      1.64 Fooo =   2688.00 Mu =     15.72 M =   1332.09
# Found Formula = C28 H21 Ga1 N4 O11 
# Dc =      1.62 FOOO =   2688.00 Mu =     10.92 M =   1318.43

_chemical_formula_sum            'C28 H21 Ga1 N4 O11'
_chemical_formula_moiety         'C28 H21 Ga1 N4 O11'
_chemical_compound_source        ?
_chemical_formula_weight         659.21


_cell_measurement_reflns_used    390
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.110
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_max          0.240

_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    1.092

# Sheldrick geometric approximatio 0.80 0.89 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            52579
_reflns_number_total             10296
_diffrn_reflns_av_R_equivalents  0.018
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10296 
# Theoretical number of reflections is about 20840 


_diffrn_reflns_theta_min         1.414
_diffrn_reflns_theta_max         25.856
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        25.080
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   3.13
_oxford_diffrn_Wilson_scale      349.65

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.28
_refine_diff_density_max         0.39


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         8450
_refine_ls_number_restraints     0
_refine_ls_number_parameters     793
_oxford_refine_ls_R_factor_ref   0.0356
_refine_ls_wR_factor_ref         0.0465
_refine_ls_goodness_of_fit_ref   0.9998
_refine_ls_shift/su_max          0.0021466
_refine_ls_shift/su_mean         0.0000726


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10255
_refine_ls_R_factor_all          0.0511
_refine_ls_wR_factor_all         0.0508

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8450
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_gt          0.0465

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.947 1.14 0.320 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ga1 Ga 0.502988(16) 0.330283(12) 0.647528(11) 0.0405 1.0000 Uani . . . . . .
Ga2 Ga 1.003077(17) 0.585431(13) 0.129891(12) 0.0476 1.0000 Uani . . . . . .
O1 O 0.56598(9) 0.28109(7) 0.72064(6) 0.0405 1.0000 Uani . . . . . .
O2 O 0.45068(9) 0.24098(7) 0.60292(6) 0.0433 1.0000 Uani . . . . . .
O3 O 0.52551(9) 0.02598(7) 0.64541(6) 0.0425 1.0000 Uani . . . . . .
O4 O 0.72573(10) 0.08767(8) 0.83955(7) 0.0512 1.0000 Uani . . . . . .
O5 O 0.61191(9) 0.32853(8) 0.60040(6) 0.0475 1.0000 Uani . . . . . .
O6 O 0.73185(12) 0.38377(10) 0.65441(9) 0.0749 1.0000 Uani . . . . . .
O7 O 0.73168(12) 0.26555(10) 0.64246(9) 0.0702 1.0000 Uani . . . . . .
O8 O 0.38827(10) 0.33884(8) 0.69002(7) 0.0516 1.0000 Uani . . . . . .
O9 O 1.07050(10) 0.54181(7) 0.20449(7) 0.0462 1.0000 Uani . . . . . .
O10 O 0.95277(10) 0.49258(8) 0.09127(7) 0.0503 1.0000 Uani . . . . . .
O11 O 1.01524(9) 0.28105(7) 0.15203(6) 0.0429 1.0000 Uani . . . . . .
O12 O 1.22498(10) 0.35675(8) 0.33816(7) 0.0509 1.0000 Uani . . . . . .
O13 O 1.10787(11) 0.58420(10) 0.07989(7) 0.0620 1.0000 Uani . . . . . .
O14 O 1.23644(14) 0.61918(12) 0.13611(10) 0.0852 1.0000 Uani . . . . . .
O15 O 1.21803(13) 0.50636(11) 0.10907(9) 0.0771 1.0000 Uani . . . . . .
O16 O 0.89012(10) 0.59492(9) 0.17398(7) 0.0574 1.0000 Uani . . . . . .
O17 O 0.77044(15) 0.79172(11) 0.64314(11) 0.0952 1.0000 Uani . . . . . .
O18 O 0.64529(17) 0.76287(14) 0.58353(13) 0.1231 1.0000 Uani . . . . . .
O19 O 0.69585(19) 0.87378(14) 0.58842(15) 0.1368 1.0000 Uani . . . . . .
O20 O 0.74397(16) 0.56148(10) 0.35536(12) 0.0905 1.0000 Uani . . . . . .
O21 O 0.88242(17) 0.53535(13) 0.36733(14) 0.1206 1.0000 Uani . . . . . .
O22 O 0.83443(15) 0.64603(12) 0.33550(13) 0.1112 1.0000 Uani . . . . . .
N1 N 0.54416(11) 0.43394(8) 0.68610(7) 0.0378 1.0000 Uani . . . . . .
N2 N 0.43255(11) 0.39641(9) 0.57545(8) 0.0390 1.0000 Uani . . . . . .
N3 N 0.69392(13) 0.32625(12) 0.63396(9) 0.0513 1.0000 Uani . . . . . .
N4 N 1.03751(12) 0.69322(10) 0.16127(8) 0.0461 1.0000 Uani . . . . . .
N5 N 0.92836(12) 0.64396(10) 0.05331(8) 0.0467 1.0000 Uani . . . . . .
N6 N 1.18957(15) 0.56928(13) 0.10944(10) 0.0622 1.0000 Uani . . . . . .
N7 N 0.7042(2) 0.80835(16) 0.60600(16) 0.1016 1.0000 Uani . . . . . .
N8 N 0.8199(2) 0.58142(14) 0.35264(15) 0.0969 1.0000 Uani . . . . . .
C1 C 0.58337(13) 0.20808(11) 0.72473(9) 0.0371 1.0000 Uani . . . . . .
C2 C 0.64479(13) 0.18199(11) 0.77744(9) 0.0403 1.0000 Uani . . . . . .
C3 C 0.66582(14) 0.10683(11) 0.78564(9) 0.0417 1.0000 Uani . . . . . .
C4 C 0.62753(14) 0.05528(11) 0.73965(9) 0.0412 1.0000 Uani . . . . . .
C5 C 0.56617(13) 0.07982(11) 0.68687(9) 0.0387 1.0000 Uani . . . . . .
C6 C 0.54133(13) 0.15630(10) 0.67592(9) 0.0369 1.0000 Uani . . . . . .
C7 C 0.47746(13) 0.17390(11) 0.61962(9) 0.0391 1.0000 Uani . . . . . .
C8 C 0.43684(14) 0.11419(11) 0.57831(10) 0.0418 1.0000 Uani . . . . . .
C9 C 0.46136(14) 0.04348(12) 0.59253(10) 0.0426 1.0000 Uani . . . . . .
C10 C 0.42457(15) -0.02382(12) 0.55614(10) 0.0489 1.0000 Uani . . . . . .
C11 C 0.45598(17) -0.09492(13) 0.57513(12) 0.0616 1.0000 Uani . . . . . .
C12 C 0.42043(18) -0.15708(15) 0.53929(13) 0.0698 1.0000 Uani . . . . . .
C13 C 0.35555(18) -0.14878(15) 0.48569(13) 0.0660 1.0000 Uani . . . . . .
C14 C 0.32412(17) -0.08051(15) 0.46435(12) 0.0634 1.0000 Uani . . . . . .
C15 C 0.35884(17) -0.01685(14) 0.50026(11) 0.0577 1.0000 Uani . . . . . .
C16 C 0.60078(14) 0.44925(11) 0.73998(9) 0.0407 1.0000 Uani . . . . . .
C17 C 0.62938(14) 0.52238(11) 0.75741(10) 0.0436 1.0000 Uani . . . . . .
C18 C 0.59610(14) 0.57984(12) 0.71583(10) 0.0440 1.0000 Uani . . . . . .
C19 C 0.53567(14) 0.56531(11) 0.65782(10) 0.0408 1.0000 Uani . . . . . .
C20 C 0.49677(15) 0.62092(12) 0.61209(10) 0.0455 1.0000 Uani . . . . . .
C21 C 0.43755(14) 0.60291(12) 0.55687(10) 0.0455 1.0000 Uani . . . . . .
C22 C 0.41253(14) 0.52638(12) 0.54245(10) 0.0427 1.0000 Uani . . . . . .
C23 C 0.35358(14) 0.50207(12) 0.48585(10) 0.0451 1.0000 Uani . . . . . .
C24 C 0.33565(14) 0.42872(12) 0.47613(10) 0.0458 1.0000 Uani . . . . . .
C25 C 0.37671(13) 0.37521(12) 0.52181(9) 0.0426 1.0000 Uani . . . . . .
C26 C 0.51116(14) 0.49026(11) 0.64584(10) 0.0381 1.0000 Uani . . . . . .
C27 C 0.45020(13) 0.47093(11) 0.58648(10) 0.0388 1.0000 Uani . . . . . .
C28 C 0.37036(18) 0.30470(14) 0.74634(12) 0.0656 1.0000 Uani . . . . . .
C29 C 1.08459(13) 0.46927(11) 0.21454(10) 0.0409 1.0000 Uani . . . . . .
C30 C 1.14456(14) 0.44778(11) 0.27093(10) 0.0423 1.0000 Uani . . . . . .
C31 C 1.16298(14) 0.37304(11) 0.28352(10) 0.0434 1.0000 Uani . . . . . .
C32 C 1.12102(13) 0.31694(11) 0.24314(9) 0.0419 1.0000 Uani . . . . . .
C33 C 1.05854(13) 0.33830(11) 0.18897(9) 0.0399 1.0000 Uani . . . . . .
C34 C 1.03837(13) 0.41411(11) 0.17183(9) 0.0396 1.0000 Uani . . . . . .
C35 C 0.97556(14) 0.42830(11) 0.11368(10) 0.0429 1.0000 Uani . . . . . .
C36 C 0.93314(14) 0.36564(11) 0.07774(10) 0.0454 1.0000 Uani . . . . . .
C37 C 0.95217(14) 0.29521(12) 0.09774(10) 0.0441 1.0000 Uani . . . . . .
C38 C 0.91425(15) 0.22705(12) 0.06402(10) 0.0477 1.0000 Uani . . . . . .
C39 C 0.93359(16) 0.15727(13) 0.09161(12) 0.0566 1.0000 Uani . . . . . .
C40 C 0.89611(17) 0.09281(14) 0.05835(12) 0.0625 1.0000 Uani . . . . . .
C41 C 0.84204(17) 0.10056(15) -0.00021(12) 0.0628 1.0000 Uani . . . . . .
C42 C 0.82075(17) 0.16812(15) -0.02744(12) 0.0622 1.0000 Uani . . . . . .
C43 C 0.85604(16) 0.23152(14) 0.00452(11) 0.0549 1.0000 Uani . . . . . .
C44 C 1.09415(15) 0.71314(12) 0.21393(11) 0.0493 1.0000 Uani . . . . . .
C45 C 1.11569(16) 0.78897(12) 0.22705(11) 0.0529 1.0000 Uani . . . . . .
C46 C 1.07466(15) 0.84189(13) 0.18424(11) 0.0538 1.0000 Uani . . . . . .
C47 C 1.01431(15) 0.82131(12) 0.12805(11) 0.0518 1.0000 Uani . . . . . .
C48 C 0.96760(16) 0.87163(13) 0.07859(12) 0.0567 1.0000 Uani . . . . . .
C49 C 0.91143(16) 0.84770(13) 0.02721(12) 0.0575 1.0000 Uani . . . . . .
C50 C 0.89251(15) 0.76991(13) 0.01451(11) 0.0512 1.0000 Uani . . . . . .
C51 C 0.83534(16) 0.73716(14) -0.03930(12) 0.0569 1.0000 Uani . . . . . .
C52 C 0.82603(15) 0.66303(14) -0.04771(11) 0.0558 1.0000 Uani . . . . . .
C53 C 0.87552(14) 0.61668(13) 0.00175(10) 0.0504 1.0000 Uani . . . . . .
C54 C 0.99608(15) 0.74416(12) 0.11777(11) 0.0458 1.0000 Uani . . . . . .
C55 C 0.93750(14) 0.71820(12) 0.06020(10) 0.0464 1.0000 Uani . . . . . .
C56 C 0.84918(17) 0.53842(14) 0.20373(12) 0.0655 1.0000 Uani . . . . . .
H151 H 0.3380 0.0302 0.4858 0.0656 1.0000 Uiso R . . . . .
H141 H 0.2790 -0.0752 0.4275 0.0763 1.0000 Uiso R . . . . .
H131 H 0.3324 -0.1915 0.4631 0.0820 1.0000 Uiso R . . . . .
H121 H 0.4427 -0.2042 0.5527 0.1014 1.0000 Uiso R . . . . .
H111 H 0.5008 -0.1010 0.6123 0.0792 1.0000 Uiso R . . . . .
H81 H 0.3924 0.1257 0.5422 0.0440 1.0000 Uiso R . . . . .
H41 H 0.6423 0.0045 0.7443 0.0439 1.0000 Uiso R . . . . .
H21 H 0.6723 0.2159 0.8081 0.0433 1.0000 Uiso R . . . . .
H566 H 0.7414 0.0445 0.8466 0.0791 1.0000 Uiso R . . . . .
H565 H 0.3396 0.3613 0.6744 0.0801 1.0000 Uiso R . . . . .
H282 H 0.4266 0.2828 0.7703 0.1700 1.0000 Uiso R . . . . .
H281 H 0.3447 0.3390 0.7742 0.1701 1.0000 Uiso R . . . . .
H283 H 0.3263 0.2650 0.7338 0.1701 1.0000 Uiso R . . . . .
H201 H 0.5131 0.6699 0.6195 0.0557 1.0000 Uiso R . . . . .
H211 H 0.4125 0.6399 0.5285 0.0553 1.0000 Uiso R . . . . .
H251 H 0.3649 0.3243 0.5136 0.0492 1.0000 Uiso R . . . . .
H241 H 0.2952 0.4131 0.4391 0.0551 1.0000 Uiso R . . . . .
H231 H 0.3286 0.5373 0.4546 0.0520 1.0000 Uiso R . . . . .
H181 H 0.6161 0.6283 0.7267 0.0538 1.0000 Uiso R . . . . .
H171 H 0.6692 0.5324 0.7958 0.0538 1.0000 Uiso R . . . . .
H161 H 0.6225 0.4095 0.7677 0.0450 1.0000 Uiso R . . . . .
H301 H 1.1729 0.4841 0.2999 0.0440 1.0000 Uiso R . . . . .
H564 H 1.2277 0.3112 0.3459 0.0789 1.0000 Uiso R . . . . .
H321 H 1.1324 0.2671 0.2525 0.0430 1.0000 Uiso R . . . . .
H361 H 0.8900 0.3748 0.0399 0.0472 1.0000 Uiso R . . . . .
H431 H 0.8410 0.2775 -0.0148 0.0594 1.0000 Uiso R . . . . .
H421 H 0.7819 0.1720 -0.0682 0.0753 1.0000 Uiso R . . . . .
H411 H 0.8191 0.0577 -0.0224 0.0810 1.0000 Uiso R . . . . .
H401 H 0.9092 0.0467 0.0773 0.0821 1.0000 Uiso R . . . . .
H391 H 0.9730 0.1523 0.1317 0.0628 1.0000 Uiso R . . . . .
H567 H 0.8572 0.6298 0.1584 0.0880 1.0000 Uiso R . . . . .
H563 H 0.8914 0.4960 0.2129 0.1600 1.0000 Uiso R . . . . .
H562 H 0.8353 0.5580 0.2444 0.1604 1.0000 Uiso R . . . . .
H561 H 0.7919 0.5223 0.1765 0.1603 1.0000 Uiso R . . . . .
H491 H 0.8833 0.8819 -0.0029 0.0759 1.0000 Uiso R . . . . .
H481 H 0.9784 0.9231 0.0852 0.0761 1.0000 Uiso R . . . . .
H441 H 1.1213 0.6764 0.2428 0.0532 1.0000 Uiso R . . . . .
H451 H 1.1568 0.8018 0.2646 0.0623 1.0000 Uiso R . . . . .
H461 H 1.0881 0.8924 0.1920 0.0671 1.0000 Uiso R . . . . .
H511 H 0.8045 0.7683 -0.0711 0.0722 1.0000 Uiso R . . . . .
H521 H 0.7885 0.6426 -0.0841 0.0671 1.0000 Uiso R . . . . .
H531 H 0.8704 0.5646 -0.0025 0.0577 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.065546(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 . O1 . 1.8598(13) yes
Ga1 . O2 . 1.9355(13) yes
Ga1 . O5 . 2.0251(14) yes
Ga1 . O8 . 2.0470(14) yes
Ga1 . N1 . 2.0662(15) yes
Ga1 . N2 . 2.0437(15) yes
Ga2 . O9 . 1.8619(13) yes
Ga2 . O10 . 1.9320(14) yes
Ga2 . O13 . 2.0115(17) yes
Ga2 . O16 . 2.0451(16) yes
Ga2 . N4 . 2.0675(17) yes
Ga2 . N5 . 2.0566(17) yes
O1 . C1 . 1.329(2) yes
O2 . C7 . 1.289(2) yes
O3 . C5 . 1.359(2) yes
O3 . C9 . 1.353(2) yes
O4 . C3 . 1.343(2) yes
O4 . H566 . 0.810 no
O5 . N3 . 1.277(2) yes
O6 . N3 . 1.209(2) yes
O7 . N3 . 1.216(2) yes
O8 . C28 . 1.396(3) yes
O8 . H565 . 0.831 no
O9 . C29 . 1.323(2) yes
O10 . C35 . 1.263(2) yes
O11 . C33 . 1.367(2) yes
O11 . C37 . 1.353(2) yes
O12 . C31 . 1.358(2) yes
O12 . H564 . 0.829 no
O13 . N6 . 1.271(2) yes
O14 . N6 . 1.199(3) yes
O15 . N6 . 1.199(3) yes
O16 . C56 . 1.380(3) yes
O16 . H567 . 0.819 no
O17 . N7 . 1.166(3) yes
O18 . N7 . 1.216(3) yes
O19 . N7 . 1.225(3) yes
O20 . N8 . 1.180(3) yes
O21 . N8 . 1.228(3) yes
O22 . N8 . 1.239(3) yes
N1 . C16 . 1.303(2) yes
N1 . C26 . 1.346(2) yes
N2 . C25 . 1.320(2) yes
N2 . C27 . 1.368(2) yes
N4 . C44 . 1.304(3) yes
N4 . C54 . 1.352(3) yes
N5 . C53 . 1.304(3) yes
N5 . C55 . 1.338(3) yes
C1 . C2 . 1.373(3) yes
C1 . C6 . 1.433(3) yes
C2 . C3 . 1.381(3) yes
C2 . H21 . 0.921 no
C3 . C4 . 1.377(3) yes
C4 . C5 . 1.365(3) yes
C4 . H41 . 0.934 no
C5 . C6 . 1.422(3) yes
C6 . C7 . 1.402(2) yes
C7 . C8 . 1.433(3) yes
C8 . C9 . 1.332(3) yes
C8 . H81 . 0.926 no
C9 . C10 . 1.473(3) yes
C10 . C11 . 1.385(3) yes
C10 . C15 . 1.380(3) yes
C11 . C12 . 1.388(3) yes
C11 . H111 . 0.930 no
C12 . C13 . 1.341(3) yes
C12 . H121 . 0.928 no
C13 . C14 . 1.351(3) yes
C13 . H131 . 0.929 no
C14 . C15 . 1.407(3) yes
C14 . H141 . 0.926 no
C15 . H151 . 0.926 no
C16 . C17 . 1.400(3) yes
C16 . H161 . 0.936 no
C17 . C18 . 1.377(3) yes
C17 . H171 . 0.921 no
C18 . C19 . 1.392(3) yes
C18 . H181 . 0.928 no
C19 . C20 . 1.426(3) yes
C19 . C26 . 1.399(3) yes
C20 . C21 . 1.353(3) yes
C20 . H201 . 0.914 no
C21 . C22 . 1.433(3) yes
C21 . H211 . 0.920 no
C22 . C23 . 1.403(3) yes
C22 . C27 . 1.397(3) yes
C23 . C24 . 1.345(3) yes
C23 . H231 . 0.934 no
C24 . C25 . 1.408(3) yes
C24 . H241 . 0.930 no
C25 . H251 . 0.937 no
C26 . C27 . 1.436(3) yes
C28 . H282 . 0.966 no
C28 . H281 . 0.969 no
C28 . H283 . 0.963 no
C29 . C30 . 1.392(3) yes
C29 . C34 . 1.418(3) yes
C30 . C31 . 1.378(3) yes
C30 . H301 . 0.933 no
C31 . C32 . 1.382(3) yes
C32 . C33 . 1.376(3) yes
C32 . H321 . 0.921 no
C33 . C34 . 1.418(3) yes
C34 . C35 . 1.410(3) yes
C35 . C36 . 1.427(3) yes
C36 . C37 . 1.340(3) yes
C36 . H361 . 0.934 no
C37 . C38 . 1.466(3) yes
C38 . C39 . 1.382(3) yes
C38 . C43 . 1.379(3) yes
C39 . C40 . 1.405(3) yes
C39 . H391 . 0.933 no
C40 . C41 . 1.342(3) yes
C40 . H401 . 0.919 no
C41 . C42 . 1.347(3) yes
C41 . H411 . 0.926 no
C42 . C43 . 1.369(3) yes
C42 . H421 . 0.939 no
C43 . H431 . 0.925 no
C44 . C45 . 1.407(3) yes
C44 . H441 . 0.930 no
C45 . C46 . 1.365(3) yes
C45 . H451 . 0.929 no
C46 . C47 . 1.387(3) yes
C46 . H461 . 0.932 no
C47 . C48 . 1.447(3) yes
C47 . C54 . 1.413(3) yes
C48 . C49 . 1.303(3) yes
C48 . H481 . 0.939 no
C49 . C50 . 1.432(3) yes
C49 . H491 . 0.920 no
C50 . C51 . 1.404(3) yes
C50 . C55 . 1.406(3) yes
C51 . C52 . 1.340(3) yes
C51 . H511 . 0.922 no
C52 . C53 . 1.419(3) yes
C52 . H521 . 0.929 no
C53 . H531 . 0.936 no
C54 . C55 . 1.425(3) yes
C56 . H563 . 0.975 no
C56 . H562 . 0.977 no
C56 . H561 . 0.969 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ga1 . O2 . 95.85(5) yes
O1 . Ga1 . O5 . 94.53(6) yes
O2 . Ga1 . O5 . 91.65(6) yes
O1 . Ga1 . O8 . 89.95(6) yes
O2 . Ga1 . O8 . 89.32(6) yes
O5 . Ga1 . O8 . 175.30(6) yes
O1 . Ga1 . N1 . 92.02(6) yes
O2 . Ga1 . N1 . 171.71(6) yes
O5 . Ga1 . N1 . 90.31(6) yes
O8 . Ga1 . N1 . 88.09(6) yes
O1 . Ga1 . N2 . 172.17(6) yes
O2 . Ga1 . N2 . 90.98(6) yes
O5 . Ga1 . N2 . 89.08(6) yes
O8 . Ga1 . N2 . 86.30(6) yes
N1 . Ga1 . N2 . 80.99(6) yes
O9 . Ga2 . O10 . 95.52(6) yes
O9 . Ga2 . O13 . 95.48(6) yes
O10 . Ga2 . O13 . 92.35(7) yes
O9 . Ga2 . O16 . 90.19(6) yes
O10 . Ga2 . O16 . 89.01(7) yes
O13 . Ga2 . O16 . 174.01(6) yes
O9 . Ga2 . N4 . 93.51(6) yes
O10 . Ga2 . N4 . 170.18(6) yes
O13 . Ga2 . N4 . 90.64(7) yes
O16 . Ga2 . N4 . 87.09(7) yes
O9 . Ga2 . N5 . 173.82(7) yes
O10 . Ga2 . N5 . 90.07(6) yes
O13 . Ga2 . N5 . 86.91(7) yes
O16 . Ga2 . N5 . 87.26(6) yes
N4 . Ga2 . N5 . 80.74(7) yes
Ga1 . O1 . C1 . 125.28(12) yes
Ga1 . O2 . C7 . 124.12(12) yes
C5 . O3 . C9 . 121.25(15) yes
C3 . O4 . H566 . 121.0 no
Ga1 . O5 . N3 . 118.50(12) yes
Ga1 . O8 . C28 . 129.20(13) yes
Ga1 . O8 . H565 . 125.3 no
C28 . O8 . H565 . 105.3 no
Ga2 . O9 . C29 . 125.96(12) yes
Ga2 . O10 . C35 . 124.77(13) yes
C33 . O11 . C37 . 120.79(16) yes
C31 . O12 . H564 . 112.1 no
Ga2 . O13 . N6 . 119.23(14) yes
Ga2 . O16 . C56 . 126.75(14) yes
Ga2 . O16 . H567 . 110.4 no
C56 . O16 . H567 . 117.7 no
Ga1 . N1 . C16 . 128.46(13) yes
Ga1 . N1 . C26 . 112.26(12) yes
C16 . N1 . C26 . 119.09(17) yes
Ga1 . N2 . C25 . 127.97(14) yes
Ga1 . N2 . C27 . 112.53(12) yes
C25 . N2 . C27 . 119.48(17) yes
O5 . N3 . O7 . 117.78(19) yes
O5 . N3 . O6 . 119.6(2) yes
O7 . N3 . O6 . 122.61(19) yes
Ga2 . N4 . C44 . 127.17(15) yes
Ga2 . N4 . C54 . 111.03(14) yes
C44 . N4 . C54 . 121.73(19) yes
Ga2 . N5 . C53 . 127.48(15) yes
Ga2 . N5 . C55 . 113.02(14) yes
C53 . N5 . C55 . 119.50(19) yes
O13 . N6 . O14 . 118.6(2) yes
O13 . N6 . O15 . 119.4(2) yes
O14 . N6 . O15 . 122.0(2) yes
O19 . N7 . O18 . 119.7(3) yes
O19 . N7 . O17 . 118.0(3) yes
O18 . N7 . O17 . 122.2(3) yes
O22 . N8 . O21 . 122.5(3) yes
O22 . N8 . O20 . 120.6(3) yes
O21 . N8 . O20 . 116.9(3) yes
O1 . C1 . C2 . 118.35(17) yes
O1 . C1 . C6 . 122.36(17) yes
C2 . C1 . C6 . 119.29(18) yes
C1 . C2 . C3 . 121.90(18) yes
C1 . C2 . H21 . 118.6 no
C3 . C2 . H21 . 119.5 no
C2 . C3 . O4 . 116.69(17) yes
C2 . C3 . C4 . 120.67(18) yes
O4 . C3 . C4 . 122.63(18) yes
C3 . C4 . C5 . 118.50(18) yes
C3 . C4 . H41 . 121.3 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . O3 . 116.01(17) yes
C4 . C5 . C6 . 123.43(17) yes
O3 . C5 . C6 . 120.50(16) yes
C1 . C6 . C5 . 116.17(16) yes
C1 . C6 . C7 . 126.22(17) yes
C5 . C6 . C7 . 117.60(17) yes
C6 . C7 . O2 . 124.08(17) yes
C6 . C7 . C8 . 118.81(18) yes
O2 . C7 . C8 . 117.09(17) yes
C7 . C8 . C9 . 120.34(18) yes
C7 . C8 . H81 . 118.7 no
C9 . C8 . H81 . 120.9 no
O3 . C9 . C8 . 121.42(17) yes
O3 . C9 . C10 . 111.72(18) yes
C8 . C9 . C10 . 126.86(19) yes
C9 . C10 . C11 . 121.9(2) yes
C9 . C10 . C15 . 119.9(2) yes
C11 . C10 . C15 . 118.1(2) yes
C10 . C11 . C12 . 120.4(2) yes
C10 . C11 . H111 . 119.7 no
C12 . C11 . H111 . 119.9 no
C11 . C12 . C13 . 120.3(3) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 120.7 no
C12 . C13 . C14 . 121.6(2) yes
C12 . C13 . H131 . 118.2 no
C14 . C13 . H131 . 120.2 no
C13 . C14 . C15 . 119.0(2) yes
C13 . C14 . H141 . 121.1 no
C15 . C14 . H141 . 119.8 no
C14 . C15 . C10 . 120.6(2) yes
C14 . C15 . H151 . 119.6 no
C10 . C15 . H151 . 119.8 no
N1 . C16 . C17 . 122.36(18) yes
N1 . C16 . H161 . 118.0 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C18 . 118.41(19) yes
C16 . C17 . H171 . 121.4 no
C18 . C17 . H171 . 120.2 no
C17 . C18 . C19 . 120.63(19) yes
C17 . C18 . H181 . 118.7 no
C19 . C18 . H181 . 120.7 no
C18 . C19 . C20 . 124.78(19) yes
C18 . C19 . C26 . 115.92(18) yes
C20 . C19 . C26 . 119.28(19) yes
C19 . C20 . C21 . 121.7(2) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 118.7 no
C20 . C21 . C22 . 120.45(19) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 119.5 no
C21 . C22 . C23 . 124.60(19) yes
C21 . C22 . C27 . 118.81(18) yes
C23 . C22 . C27 . 116.58(19) yes
C22 . C23 . C24 . 120.19(19) yes
C22 . C23 . H231 . 119.1 no
C24 . C23 . H231 . 120.7 no
C23 . C24 . C25 . 120.73(19) yes
C23 . C24 . H241 . 119.8 no
C25 . C24 . H241 . 119.5 no
C24 . C25 . N2 . 120.42(19) yes
C24 . C25 . H251 . 119.5 no
N2 . C25 . H251 . 120.1 no
C19 . C26 . N1 . 123.57(18) yes
C19 . C26 . C27 . 119.01(17) yes
N1 . C26 . C27 . 117.38(17) yes
C26 . C27 . C22 . 120.71(18) yes
C26 . C27 . N2 . 116.69(17) yes
C22 . C27 . N2 . 122.59(18) yes
O8 . C28 . H282 . 110.0 no
O8 . C28 . H281 . 112.8 no
H282 . C28 . H281 . 109.3 no
O8 . C28 . H283 . 108.1 no
H282 . C28 . H283 . 108.0 no
H281 . C28 . H283 . 108.5 no
O9 . C29 . C30 . 117.47(18) yes
O9 . C29 . C34 . 122.51(17) yes
C30 . C29 . C34 . 119.97(18) yes
C29 . C30 . C31 . 120.06(18) yes
C29 . C30 . H301 . 119.9 no
C31 . C30 . H301 . 120.0 no
C30 . C31 . O12 . 116.54(18) yes
C30 . C31 . C32 . 122.39(18) yes
O12 . C31 . C32 . 121.07(18) yes
C31 . C32 . C33 . 117.34(18) yes
C31 . C32 . H321 . 121.8 no
C33 . C32 . H321 . 120.8 no
C32 . C33 . O11 . 115.48(17) yes
C32 . C33 . C34 . 123.39(18) yes
O11 . C33 . C34 . 121.13(16) yes
C33 . C34 . C29 . 116.75(17) yes
C33 . C34 . C35 . 117.62(17) yes
C29 . C34 . C35 . 125.62(19) yes
C34 . C35 . O10 . 124.88(19) yes
C34 . C35 . C36 . 117.93(18) yes
O10 . C35 . C36 . 117.18(18) yes
C35 . C36 . C37 . 121.71(18) yes
C35 . C36 . H361 . 118.3 no
C37 . C36 . H361 . 120.0 no
O11 . C37 . C36 . 120.69(18) yes
O11 . C37 . C38 . 113.03(18) yes
C36 . C37 . C38 . 126.19(19) yes
C37 . C38 . C39 . 121.11(19) yes
C37 . C38 . C43 . 120.4(2) yes
C39 . C38 . C43 . 118.5(2) yes
C38 . C39 . C40 . 120.0(2) yes
C38 . C39 . H391 . 120.6 no
C40 . C39 . H391 . 119.4 no
C39 . C40 . C41 . 118.8(2) yes
C39 . C40 . H401 . 119.2 no
C41 . C40 . H401 . 122.0 no
C40 . C41 . C42 . 122.2(2) yes
C40 . C41 . H411 . 118.3 no
C42 . C41 . H411 . 119.5 no
C41 . C42 . C43 . 119.8(2) yes
C41 . C42 . H421 . 120.4 no
C43 . C42 . H421 . 119.8 no
C38 . C43 . C42 . 120.7(2) yes
C38 . C43 . H431 . 120.4 no
C42 . C43 . H431 . 118.9 no
N4 . C44 . C45 . 120.9(2) yes
N4 . C44 . H441 . 119.2 no
C45 . C44 . H441 . 119.8 no
C44 . C45 . C46 . 118.8(2) yes
C44 . C45 . H451 . 119.5 no
C46 . C45 . H451 . 121.7 no
C45 . C46 . C47 . 120.7(2) yes
C45 . C46 . H461 . 120.1 no
C47 . C46 . H461 . 119.1 no
C46 . C47 . C48 . 126.1(2) yes
C46 . C47 . C54 . 117.5(2) yes
C48 . C47 . C54 . 116.4(2) yes
C47 . C48 . C49 . 122.3(2) yes
C47 . C48 . H481 . 117.2 no
C49 . C48 . H481 . 120.5 no
C48 . C49 . C50 . 122.9(2) yes
C48 . C49 . H491 . 119.0 no
C50 . C49 . H491 . 118.0 no
C49 . C50 . C51 . 128.3(2) yes
C49 . C50 . C55 . 117.4(2) yes
C51 . C50 . C55 . 114.2(2) yes
C50 . C51 . C52 . 123.3(2) yes
C50 . C51 . H511 . 118.2 no
C52 . C51 . H511 . 118.5 no
C51 . C52 . C53 . 117.0(2) yes
C51 . C52 . H521 . 121.8 no
C53 . C52 . H521 . 121.2 no
C52 . C53 . N5 . 122.3(2) yes
C52 . C53 . H531 . 119.3 no
N5 . C53 . H531 . 118.4 no
C47 . C54 . N4 . 120.3(2) yes
C47 . C54 . C55 . 120.97(19) yes
N4 . C54 . C55 . 118.65(19) yes
C54 . C55 . C50 . 119.9(2) yes
C54 . C55 . N5 . 116.54(19) yes
C50 . C55 . N5 . 123.5(2) yes
O16 . C56 . H563 . 110.2 no
O16 . C56 . H562 . 108.1 no
H563 . C56 . H562 . 109.4 no
O16 . C56 . H561 . 110.6 no
H563 . C56 . H561 . 109.6 no
H562 . C56 . H561 . 108.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H151 . O19 2_666 155.80(10) 0.926 2.309 3.177(3) yes
O4 . H566 . O20 4_555 164.81(8) 0.810 1.902 2.692(3) yes
O4 . H566 . O21 4_555 141.00(6) 0.810 2.483 3.154(3) yes
O4 . H566 . N8 4_555 165.99(8) 0.810 2.519 3.312(3) yes
O8 . H565 . O20 2_666 161.37(8) 0.831 1.874 2.675(3) yes
O8 . H565 . O22 2_666 142.03(6) 0.831 2.523 3.219(3) yes
O8 . H565 . N8 2_666 168.06(8) 0.831 2.519 3.337(3) yes
C25 . H251 . O18 2_666 136.35(7) 0.937 2.546 3.288(3) yes
C24 . H241 . O12 1_455 165.52(6) 0.930 2.399 3.308(3) yes
C17 . H171 . O15 2_766 151.99(7) 0.921 2.447 3.289(3) yes
O12 . H564 . O17 2_766 175.71(8) 0.829 1.853 2.680(3) yes
O12 . H564 . O18 2_766 129.18(6) 0.829 2.529 3.120(3) yes
O12 . H564 . N7 2_766 157.19(7) 0.829 2.492 3.272(3) yes
C42 . H421 . O4 1_554 136.69(7) 0.939 2.472 3.220(3) yes
O16 . H567 . O17 4_564 165.00(9) 0.819 1.880 2.679(3) yes
O16 . H567 . O19 4_564 128.88(7) 0.819 2.545 3.125(3) yes
O16 . H567 . N7 4_564 154.86(7) 0.819 2.559 3.319(3) yes
C56 . H562 . O21 . 139.18(8) 0.977 2.577 3.378(3) yes
C56 . H562 . O22 . 158.74(8) 0.977 2.477 3.406(3) yes
C56 . H562 . N8 . 167.19(9) 0.977 2.360 3.320(3) yes
C45 . H451 . O7 2_766 137.98(6) 0.929 2.599 3.347(3) yes
C51 . H511 . O22 4_564 141.03(7) 0.922 2.586 3.353(3) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 21/09/17 at 12:24:34
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE O   (   4,X'S) H   ( 566,X'S) 
RIDE O   (   8,X'S) H   ( 565,X'S) 
RIDE O   (  12,X'S) H   ( 564,X'S) 
RIDE O   (  16,X'S) H   ( 567,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  28,X'S) H   ( 282,X'S) H   ( 281,X'S) H   ( 283,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  56,X'S) H   ( 563,X'S) H   ( 562,X'S) H   ( 561,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 21/09/17 at 12:24:34
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1966802'
loop_
_audit_author_name
_audit_author_address
'Antonios HATZIDIMITRIOU'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.7573(14)
_cell_length_b                   14.3437(16)
_cell_length_c                   14.3865(17)
_cell_angle_alpha                64.532(5)
_cell_angle_beta                 85.398(6)
_cell_angle_gamma                76.280(5)
_cell_volume                     2308.2(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ga 0.2307 1.6083 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C40 H40 Ga4 N8 O8 
# Dc =      1.50 Fooo =   1076.00 Mu =     23.66 M =   1039.69
# Found Formula = C51 H39 Ga1 N6 O15 
# Dc =      1.50 FOOO =   1076.00 Mu =      6.77 M =   1045.62

_chemical_formula_sum            'C51 H39 Ga1 N6 O15'
_chemical_formula_moiety         'C51 H39 Ga1 N6 O15'
_chemical_compound_source        ?
_chemical_formula_weight         1045.62


_cell_measurement_reflns_used    279
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.110
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1076
_exptl_absorpt_coefficient_mu    0.677

# Sheldrick geometric approximatio 0.92 0.93 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            66664
_reflns_number_total             8671
_diffrn_reflns_av_R_equivalents  0.056
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8671 
# Theoretical number of reflections is about 17766 


_diffrn_reflns_theta_min         1.568
_diffrn_reflns_theta_max         25.802
_diffrn_measured_fraction_theta_max 0.974

_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_full 0.981


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -15
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   2.50
_oxford_diffrn_Wilson_scale      445.39

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.78
_refine_diff_density_max         0.80


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     12
_refine_ls_number_parameters     658
_oxford_refine_ls_R_factor_ref   0.0657
_refine_ls_wR_factor_ref         0.0912
_refine_ls_goodness_of_fit_ref   0.9992
_refine_ls_shift/su_max          0.0007225
_refine_ls_shift/su_mean         0.0000196


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8262
_refine_ls_R_factor_all          0.0832
_refine_ls_wR_factor_all         0.0959

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7023
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_gt          0.0912

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.10 1.26 0.367 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ga1 Ga 0.70089(4) 0.70860(4) 0.32549(3) 0.0336 1.0000 Uani . . . . . .
O1 O 0.7557(2) 0.7819(2) 0.19512(19) 0.0382 1.0000 Uani . U . . . .
O2 O 0.5534(2) 0.7497(2) 0.2709(2) 0.0401 1.0000 Uani . . . . . .
N1 N 0.8560(3) 0.6867(3) 0.3802(2) 0.0370 1.0000 Uani . . . . . .
N2 N 0.6799(3) 0.8320(2) 0.3652(2) 0.0388 1.0000 Uani . . . . . .
N3 N 0.6460(2) 0.6097(2) 0.4651(2) 0.0282 1.0000 Uani . . . . . .
N4 N 0.7369(2) 0.5665(2) 0.3144(2) 0.0328 1.0000 Uani . . . . . .
O3 O 0.4453(2) 0.8885(2) -0.0267(2) 0.0405 1.0000 Uani . . . . . .
O4 O 0.7867(2) 0.9411(3) -0.1593(2) 0.0634 1.0000 Uani . . . . . .
O5 O 0.6953(2) 0.6132(3) 1.0152(2) 0.0596 1.0000 Uani . . . . . .
O6 O 0.5413(2) 0.5602(3) 1.1394(2) 0.0600 1.0000 Uani . . . . . .
O7 O 0.3358(2) 0.6801(2) 0.8920(2) 0.0445 1.0000 Uani . . . . . .
O8 O 0.6088(2) 0.7814(2) 0.6579(2) 0.0552 1.0000 Uani . . . . . .
O9 O 0.7373(3) 0.1684(3) 0.6399(3) 0.0867 1.0000 Uani . . . . . .
O10 O 0.6761(3) 0.0345(3) 0.6616(3) 0.0773 1.0000 Uani . . . . . .
O11 O 0.6355(4) 0.1782(3) 0.5239(3) 0.0971 1.0000 Uani . . . . . .
O12 O 0.1907(4) 0.4031(4) 0.3508(4) 0.1199 1.0000 Uani . . . . . .
O13 O 0.0328(4) 0.3820(4) 0.3469(4) 0.1234 1.0000 Uani . . . . . .
O14 O 0.1697(3) 0.2614(4) 0.3498(3) 0.0885 1.0000 Uani . . . . . .
O15 O 1.0118(5) 0.8478(5) 0.6133(5) 0.1699 1.0000 Uani . . . . . .
N5 N 0.6833(3) 0.1278(3) 0.6077(3) 0.0593 1.0000 Uani . . . . . .
N6 N 0.1299(4) 0.3506(5) 0.3486(3) 0.0721 1.0000 Uani . . . . . .
C1 C 0.7076(3) 0.8224(3) 0.1052(3) 0.0353 1.0000 Uani . U . . . .
C2 C 0.7673(3) 0.8609(3) 0.0172(3) 0.0390 1.0000 Uani . . . . . .
C3 C 0.7208(3) 0.9070(3) -0.0802(3) 0.0411 1.0000 Uani . . . . . .
C4 C 0.6119(3) 0.9149(3) -0.0941(3) 0.0396 1.0000 Uani . . . . . .
C5 C 0.5519(3) 0.8780(3) -0.0084(3) 0.0317 1.0000 Uani . U . . . .
C6 C 0.5949(3) 0.8307(3) 0.0924(3) 0.0319 1.0000 Uani . U . . . .
C7 C 0.5247(3) 0.7950(3) 0.1758(3) 0.0332 1.0000 Uani . . . . . .
C8 C 0.4131(3) 0.8129(3) 0.1495(3) 0.0386 1.0000 Uani . . . . . .
C9 C 0.3772(3) 0.8570(3) 0.0512(3) 0.0344 1.0000 Uani . . . . . .
C10 C 0.2669(3) 0.8765(3) 0.0147(3) 0.0408 1.0000 Uani . . . . . .
C11 C 0.1871(4) 0.8423(4) 0.0827(4) 0.0581 1.0000 Uani . . . . . .
C12 C 0.0837(4) 0.8601(4) 0.0469(4) 0.0652 1.0000 Uani . . . . . .
C13 C 0.0576(4) 0.9143(4) -0.0560(4) 0.0637 1.0000 Uani . . . . . .
C14 C 0.1362(4) 0.9490(4) -0.1232(4) 0.0678 1.0000 Uani . . . . . .
C15 C 0.2405(3) 0.9305(4) -0.0892(4) 0.0526 1.0000 Uani . . . . . .
C16 C 0.9427(3) 0.6158(4) 0.3761(3) 0.0505 1.0000 Uani . . . . . .
C17 C 1.0463(4) 0.6224(5) 0.3855(4) 0.0689 1.0000 Uani . . . . . .
C18 C 1.0601(4) 0.7064(5) 0.4016(5) 0.0810 1.0000 Uani . . . . . .
C19 C 0.9728(4) 0.7809(4) 0.4074(4) 0.0676 1.0000 Uani . . . . . .
C20 C 0.8704(3) 0.7696(3) 0.3951(3) 0.0465 1.0000 Uani . . . . . .
C21 C 0.7699(4) 0.8464(3) 0.3948(3) 0.0470 1.0000 Uani . . . . . .
C22 C 0.7661(5) 0.9270(4) 0.4244(4) 0.0714 1.0000 Uani . . . . . .
C23 C 0.6678(6) 0.9948(4) 0.4210(4) 0.0811 1.0000 Uani . . . . . .
C24 C 0.5758(5) 0.9817(4) 0.3877(4) 0.0703 1.0000 Uani . . . . . .
C25 C 0.5859(4) 0.8996(4) 0.3602(3) 0.0549 1.0000 Uani . . . . . .
C26 C 0.5973(3) 0.6380(3) 0.5370(3) 0.0410 1.0000 Uani . . . . . .
C27 C 0.5602(3) 0.5680(3) 0.6267(3) 0.0431 1.0000 Uani . . . . . .
C28 C 0.5751(3) 0.4647(3) 0.6418(3) 0.0440 1.0000 Uani . . . . . .
C29 C 0.6254(3) 0.4337(3) 0.5681(3) 0.0405 1.0000 Uani . . . . . .
C30 C 0.6595(3) 0.5076(3) 0.4803(3) 0.0329 1.0000 Uani . . . . . .
C31 C 0.7108(3) 0.4839(3) 0.3947(3) 0.0331 1.0000 Uani . . . . . .
C32 C 0.7304(3) 0.3850(3) 0.3950(3) 0.0473 1.0000 Uani . . . . . .
C33 C 0.7788(4) 0.3718(4) 0.3116(4) 0.0571 1.0000 Uani . . . . . .
C34 C 0.8060(3) 0.4558(4) 0.2298(3) 0.0480 1.0000 Uani . . . . . .
C35 C 0.7839(3) 0.5520(3) 0.2336(3) 0.0390 1.0000 Uani . . . . . .
C36 C 0.6228(3) 0.6518(3) 0.9373(3) 0.0408 1.0000 Uani . . . . . .
C37 C 0.6554(3) 0.6967(3) 0.8380(3) 0.0439 1.0000 Uani . . . . . .
C38 C 0.5799(3) 0.7363(3) 0.7576(3) 0.0413 1.0000 Uani . . . . . .
C39 C 0.4731(3) 0.7316(3) 0.7760(3) 0.0425 1.0000 Uani . . . . . .
C40 C 0.4422(3) 0.6858(3) 0.8768(3) 0.0377 1.0000 Uani . . . . . .
C41 C 0.5142(3) 0.6451(3) 0.9590(3) 0.0359 1.0000 Uani . . . . . .
C42 C 0.4787(3) 0.5969(3) 1.0628(3) 0.0430 1.0000 Uani . . . . . .
C43 C 0.3667(3) 0.5946(3) 1.0718(3) 0.0423 1.0000 Uani . . . . . .
C44 C 0.3001(3) 0.6342(3) 0.9901(3) 0.0407 1.0000 Uani . . . . . .
C45 C 0.1848(3) 0.6348(3) 0.9918(3) 0.0441 1.0000 Uani . . . . . .
C46 C 0.1411(4) 0.5727(4) 1.0824(4) 0.0637 1.0000 Uani . . . . . .
C47 C 0.0333(4) 0.5733(5) 1.0854(5) 0.0830 1.0000 Uani . . . . . .
C48 C -0.0323(4) 0.6338(5) 1.0008(5) 0.0726 1.0000 Uani . . . . . .
C49 C 0.0096(4) 0.6954(4) 0.9112(4) 0.0624 1.0000 Uani . . . . . .
C50 C 0.1185(3) 0.6957(4) 0.9066(4) 0.0502 1.0000 Uani . . . . . .
C51 C 0.9579(8) 0.9301(7) 0.6383(6) 0.1445 1.0000 Uani . . . . . .
H21 H 0.8396 0.8558 0.0247 0.0466 1.0000 Uiso R . . . . .
H41 H 0.5807 0.9448 -0.1584 0.0478 1.0000 Uiso R . . . . .
H51 H 0.6612 0.5878 1.0675 0.0890 1.0000 Uiso R . . . . .
H81 H 0.3652 0.7935 0.2020 0.0452 1.0000 Uiso R . . . . .
H111 H 0.2027 0.8069 0.1529 0.0697 1.0000 Uiso R . . . . .
H121 H 0.0305 0.8358 0.0936 0.0783 1.0000 Uiso R . . . . .
H131 H -0.0130 0.9270 -0.0801 0.0759 1.0000 Uiso R . . . . .
H141 H 0.1197 0.9859 -0.1940 0.0807 1.0000 Uiso R . . . . .
H151 H 0.2945 0.9532 -0.1368 0.0629 1.0000 Uiso R . . . . .
H161 H 0.9327 0.5581 0.3652 0.0612 1.0000 Uiso R . . . . .
H171 H 1.1051 0.5718 0.3804 0.0828 1.0000 Uiso R . . . . .
H181 H 1.1297 0.7138 0.4077 0.0974 1.0000 Uiso R . . . . .
H191 H 0.9817 0.8385 0.4188 0.0810 1.0000 Uiso R . . . . .
H221 H 0.8291 0.9361 0.4455 0.0863 1.0000 Uiso R . . . . .
H231 H 0.6635 1.0490 0.4416 0.0972 1.0000 Uiso R . . . . .
H241 H 0.5087 1.0269 0.3840 0.0842 1.0000 Uiso R . . . . .
H251 H 0.5249 0.8901 0.3362 0.0660 1.0000 Uiso R . . . . .
H261 H 0.5881 0.7085 0.5267 0.0487 1.0000 Uiso R . . . . .
H271 H 0.5257 0.5914 0.6749 0.0519 1.0000 Uiso R . . . . .
H281 H 0.5508 0.4165 0.7016 0.0528 1.0000 Uiso R . . . . .
H291 H 0.6352 0.3645 0.5766 0.0487 1.0000 Uiso R . . . . .
H321 H 0.7109 0.3293 0.4505 0.0572 1.0000 Uiso R . . . . .
H331 H 0.7936 0.3058 0.3107 0.0692 1.0000 Uiso R . . . . .
H341 H 0.8385 0.4483 0.1729 0.0578 1.0000 Uiso R . . . . .
H351 H 0.8020 0.6091 0.1794 0.0471 1.0000 Uiso R . . . . .
H371 H 0.7265 0.7010 0.8242 0.0527 1.0000 Uiso R . . . . .
H391 H 0.4245 0.7576 0.7223 0.0505 1.0000 Uiso R . . . . .
H431 H 0.3394 0.5652 1.1365 0.0510 1.0000 Uiso R . . . . .
H461 H 0.1844 0.5313 1.1406 0.0760 1.0000 Uiso R . . . . .
H471 H 0.0043 0.5310 1.1461 0.0998 1.0000 Uiso R . . . . .
H481 H -0.1061 0.6334 1.0038 0.0868 1.0000 Uiso R . . . . .
H491 H -0.0338 0.7370 0.8532 0.0749 1.0000 Uiso R . . . . .
H501 H 0.1462 0.7377 0.8455 0.0594 1.0000 Uiso R . . . . .
H511 H 0.9882 0.9247 0.7004 0.2172 1.0000 Uiso R . . . . .
H512 H 0.9634 0.9983 0.5833 0.2170 1.0000 Uiso R . . . . .
H513 H 0.8825 0.9284 0.6486 0.2172 1.0000 Uiso R . . . . .
H514 H 0.6745 0.7711 0.6518 0.0829 1.0000 Uiso R . . . . .
H515 H 0.9776 0.8010 0.6259 0.2553 1.0000 Uiso R . . . . .
H516 H 0.7537 0.9734 -0.2153 0.0947 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.077957(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 . O1 . 1.886(2) yes
Ga1 . O2 . 1.954(3) yes
Ga1 . N1 . 2.092(3) yes
Ga1 . N2 . 2.037(3) yes
Ga1 . N3 . 2.081(3) yes
Ga1 . N4 . 2.052(3) yes
O1 . C1 . 1.304(4) yes
O2 . C7 . 1.278(4) yes
N1 . C16 . 1.330(5) yes
N1 . C20 . 1.349(5) yes
N2 . C21 . 1.346(5) yes
N2 . C25 . 1.337(5) yes
N3 . C26 . 1.326(5) yes
N3 . C30 . 1.354(5) yes
N4 . C31 . 1.341(4) yes
N4 . C35 . 1.338(5) yes
O3 . C5 . 1.366(4) yes
O3 . C9 . 1.345(4) yes
O4 . C3 . 1.343(4) yes
O4 . H516 . 0.826 no
O5 . C36 . 1.344(5) yes
O5 . H51 . 0.822 no
O6 . C42 . 1.255(5) yes
O7 . C40 . 1.372(4) yes
O7 . C44 . 1.368(5) yes
O8 . C38 . 1.357(5) yes
O8 . H514 . 0.820 no
O9 . N5 . 1.225(5) yes
O10 . N5 . 1.247(5) yes
O11 . N5 . 1.228(5) yes
O12 . N6 . 1.212(6) yes
O13 . N6 . 1.212(5) yes
O14 . N6 . 1.253(6) yes
O15 . C51 . 1.391(8) yes
O15 . H515 . 0.834 no
C1 . C2 . 1.390(5) yes
C1 . C6 . 1.434(5) yes
C2 . C3 . 1.379(5) yes
C2 . H21 . 0.920 no
C3 . C4 . 1.390(5) yes
C4 . C5 . 1.366(5) yes
C4 . H41 . 0.913 no
C5 . C6 . 1.404(5) yes
C6 . C7 . 1.421(5) yes
C7 . C8 . 1.437(5) yes
C8 . C9 . 1.344(5) yes
C8 . H81 . 0.920 no
C9 . C10 . 1.463(5) yes
C10 . C11 . 1.378(6) yes
C10 . C15 . 1.381(6) yes
C11 . C12 . 1.380(6) yes
C11 . H111 . 0.928 no
C12 . C13 . 1.369(7) yes
C12 . H121 . 0.933 no
C13 . C14 . 1.362(7) yes
C13 . H131 . 0.939 no
C14 . C15 . 1.380(6) yes
C14 . H141 . 0.938 no
C15 . H151 . 0.943 no
C16 . C17 . 1.368(6) yes
C16 . H161 . 0.944 no
C17 . C18 . 1.373(7) yes
C17 . H171 . 0.935 no
C18 . C19 . 1.373(7) yes
C18 . H181 . 0.934 no
C19 . C20 . 1.388(6) yes
C19 . H191 . 0.941 no
C20 . C21 . 1.479(6) yes
C21 . C22 . 1.383(6) yes
C22 . C23 . 1.383(8) yes
C22 . H221 . 0.936 no
C23 . C24 . 1.383(8) yes
C23 . H231 . 0.932 no
C24 . C25 . 1.372(7) yes
C24 . H241 . 0.933 no
C25 . H251 . 0.936 no
C26 . C27 . 1.382(5) yes
C26 . H261 . 0.935 no
C27 . C28 . 1.370(6) yes
C27 . H271 . 0.932 no
C28 . C29 . 1.376(6) yes
C28 . H281 . 0.928 no
C29 . C30 . 1.373(5) yes
C29 . H291 . 0.926 no
C30 . C31 . 1.479(5) yes
C31 . C32 . 1.379(5) yes
C32 . C33 . 1.370(6) yes
C32 . H321 . 0.923 no
C33 . C34 . 1.368(6) yes
C33 . H331 . 0.926 no
C34 . C35 . 1.365(6) yes
C34 . H341 . 0.924 no
C35 . H351 . 0.919 no
C36 . C37 . 1.368(5) yes
C36 . C41 . 1.412(5) yes
C37 . C38 . 1.394(6) yes
C37 . H371 . 0.923 no
C38 . C39 . 1.379(5) yes
C39 . C40 . 1.380(5) yes
C39 . H391 . 0.916 no
C40 . C41 . 1.382(5) yes
C41 . C42 . 1.437(5) yes
C42 . C43 . 1.431(5) yes
C43 . C44 . 1.336(6) yes
C43 . H431 . 0.919 no
C44 . C45 . 1.468(6) yes
C45 . C46 . 1.387(6) yes
C45 . C50 . 1.369(6) yes
C46 . C47 . 1.371(6) yes
C46 . H461 . 0.921 no
C47 . C48 . 1.359(7) yes
C47 . H471 . 0.931 no
C48 . C49 . 1.365(7) yes
C48 . H481 . 0.940 no
C49 . C50 . 1.387(6) yes
C49 . H491 . 0.921 no
C50 . H501 . 0.925 no
C51 . H511 . 0.967 no
C51 . H512 . 0.972 no
C51 . H513 . 0.966 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ga1 . O2 . 92.91(11) yes
O1 . Ga1 . N1 . 84.53(12) yes
O2 . Ga1 . N1 . 172.02(13) yes
O1 . Ga1 . N2 . 94.00(12) yes
O2 . Ga1 . N2 . 93.62(13) yes
N1 . Ga1 . N2 . 79.05(14) yes
O1 . Ga1 . N3 . 172.24(13) yes
O2 . Ga1 . N3 . 87.63(11) yes
N1 . Ga1 . N3 . 95.92(12) yes
N2 . Ga1 . N3 . 93.69(12) yes
O1 . Ga1 . N4 . 93.74(12) yes
O2 . Ga1 . N4 . 94.62(12) yes
N1 . Ga1 . N4 . 93.09(13) yes
N2 . Ga1 . N4 . 168.38(12) yes
N3 . Ga1 . N4 . 78.50(12) yes
Ga1 . O1 . C1 . 128.1(2) yes
Ga1 . O2 . C7 . 126.0(2) yes
Ga1 . N1 . C16 . 125.8(3) yes
Ga1 . N1 . C20 . 113.4(3) yes
C16 . N1 . C20 . 118.5(4) yes
Ga1 . N2 . C21 . 115.7(3) yes
Ga1 . N2 . C25 . 125.0(3) yes
C21 . N2 . C25 . 119.2(4) yes
Ga1 . N3 . C26 . 126.4(3) yes
Ga1 . N3 . C30 . 115.2(2) yes
C26 . N3 . C30 . 118.3(3) yes
Ga1 . N4 . C31 . 116.5(2) yes
Ga1 . N4 . C35 . 124.5(3) yes
C31 . N4 . C35 . 119.0(3) yes
C5 . O3 . C9 . 121.2(3) yes
C3 . O4 . H516 . 112.3 no
C36 . O5 . H51 . 104.8 no
C40 . O7 . C44 . 119.7(3) yes
C38 . O8 . H514 . 112.4 no
C51 . O15 . H515 . 114.1 no
O10 . N5 . O11 . 119.8(4) yes
O10 . N5 . O9 . 119.3(4) yes
O11 . N5 . O9 . 120.8(4) yes
O14 . N6 . O12 . 118.5(5) yes
O14 . N6 . O13 . 120.1(6) yes
O12 . N6 . O13 . 121.5(6) yes
O1 . C1 . C2 . 118.9(3) yes
O1 . C1 . C6 . 123.1(3) yes
C2 . C1 . C6 . 118.0(3) yes
C1 . C2 . C3 . 121.8(4) yes
C1 . C2 . H21 . 118.6 no
C3 . C2 . H21 . 119.6 no
C2 . C3 . O4 . 116.4(4) yes
C2 . C3 . C4 . 120.9(4) yes
O4 . C3 . C4 . 122.7(4) yes
C3 . C4 . C5 . 118.0(4) yes
C3 . C4 . H41 . 121.4 no
C5 . C4 . H41 . 120.6 no
C4 . C5 . O3 . 115.5(3) yes
C4 . C5 . C6 . 123.4(4) yes
O3 . C5 . C6 . 121.1(3) yes
C1 . C6 . C5 . 117.8(3) yes
C1 . C6 . C7 . 123.8(3) yes
C5 . C6 . C7 . 118.5(3) yes
C6 . C7 . O2 . 124.9(3) yes
C6 . C7 . C8 . 116.6(3) yes
O2 . C7 . C8 . 118.4(3) yes
C7 . C8 . C9 . 121.9(4) yes
C7 . C8 . H81 . 118.5 no
C9 . C8 . H81 . 119.6 no
O3 . C9 . C8 . 120.5(3) yes
O3 . C9 . C10 . 112.3(3) yes
C8 . C9 . C10 . 127.1(4) yes
C9 . C10 . C11 . 121.1(4) yes
C9 . C10 . C15 . 120.4(4) yes
C11 . C10 . C15 . 118.5(4) yes
C10 . C11 . C12 . 120.3(5) yes
C10 . C11 . H111 . 120.0 no
C12 . C11 . H111 . 119.6 no
C11 . C12 . C13 . 121.0(5) yes
C11 . C12 . H121 . 119.6 no
C13 . C12 . H121 . 119.5 no
C12 . C13 . C14 . 118.8(4) yes
C12 . C13 . H131 . 120.8 no
C14 . C13 . H131 . 120.4 no
C13 . C14 . C15 . 121.2(5) yes
C13 . C14 . H141 . 119.8 no
C15 . C14 . H141 . 119.0 no
C10 . C15 . C14 . 120.2(5) yes
C10 . C15 . H151 . 119.6 no
C14 . C15 . H151 . 120.2 no
N1 . C16 . C17 . 123.7(5) yes
N1 . C16 . H161 . 118.5 no
C17 . C16 . H161 . 117.8 no
C16 . C17 . C18 . 117.4(5) yes
C16 . C17 . H171 . 120.9 no
C18 . C17 . H171 . 121.7 no
C17 . C18 . C19 . 120.8(5) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 119.4 no
C18 . C19 . C20 . 118.1(5) yes
C18 . C19 . H191 . 121.3 no
C20 . C19 . H191 . 120.6 no
C19 . C20 . N1 . 121.4(4) yes
C19 . C20 . C21 . 123.7(4) yes
N1 . C20 . C21 . 114.8(4) yes
C20 . C21 . N2 . 115.3(4) yes
C20 . C21 . C22 . 123.4(4) yes
N2 . C21 . C22 . 121.2(5) yes
C21 . C22 . C23 . 118.8(5) yes
C21 . C22 . H221 . 120.6 no
C23 . C22 . H221 . 120.6 no
C22 . C23 . C24 . 119.9(5) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 120.2 no
C23 . C24 . C25 . 118.0(5) yes
C23 . C24 . H241 . 121.4 no
C25 . C24 . H241 . 120.6 no
C24 . C25 . N2 . 122.8(5) yes
C24 . C25 . H251 . 119.4 no
N2 . C25 . H251 . 117.8 no
N3 . C26 . C27 . 123.0(4) yes
N3 . C26 . H261 . 118.5 no
C27 . C26 . H261 . 118.6 no
C26 . C27 . C28 . 118.3(4) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 121.6 no
C27 . C28 . C29 . 119.7(4) yes
C27 . C28 . H281 . 119.5 no
C29 . C28 . H281 . 120.8 no
C28 . C29 . C30 . 119.1(4) yes
C28 . C29 . H291 . 120.8 no
C30 . C29 . H291 . 120.0 no
C29 . C30 . N3 . 121.7(3) yes
C29 . C30 . C31 . 123.6(4) yes
N3 . C30 . C31 . 114.7(3) yes
C30 . C31 . N4 . 115.1(3) yes
C30 . C31 . C32 . 123.5(3) yes
N4 . C31 . C32 . 121.3(4) yes
C31 . C32 . C33 . 118.7(4) yes
C31 . C32 . H321 . 120.1 no
C33 . C32 . H321 . 121.2 no
C32 . C33 . C34 . 120.1(4) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 118.5(4) yes
C33 . C34 . H341 . 121.2 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . N4 . 122.3(4) yes
C34 . C35 . H351 . 119.5 no
N4 . C35 . H351 . 118.2 no
O5 . C36 . C37 . 119.5(4) yes
O5 . C36 . C41 . 119.7(4) yes
C37 . C36 . C41 . 120.9(4) yes
C36 . C37 . C38 . 119.1(4) yes
C36 . C37 . H371 . 120.5 no
C38 . C37 . H371 . 120.3 no
C37 . C38 . O8 . 121.1(4) yes
C37 . C38 . C39 . 121.6(4) yes
O8 . C38 . C39 . 117.4(4) yes
C38 . C39 . C40 . 118.3(4) yes
C38 . C39 . H391 . 120.5 no
C40 . C39 . H391 . 121.3 no
C39 . C40 . O7 . 116.6(4) yes
C39 . C40 . C41 . 122.3(4) yes
O7 . C40 . C41 . 121.1(3) yes
C36 . C41 . C40 . 117.9(4) yes
C36 . C41 . C42 . 121.7(4) yes
C40 . C41 . C42 . 120.4(4) yes
C41 . C42 . O6 . 122.3(4) yes
C41 . C42 . C43 . 115.0(4) yes
O6 . C42 . C43 . 122.7(4) yes
C42 . C43 . C44 . 122.6(4) yes
C42 . C43 . H431 . 118.7 no
C44 . C43 . H431 . 118.7 no
O7 . C44 . C43 . 121.3(4) yes
O7 . C44 . C45 . 112.2(4) yes
C43 . C44 . C45 . 126.5(4) yes
C44 . C45 . C46 . 119.2(4) yes
C44 . C45 . C50 . 121.9(4) yes
C46 . C45 . C50 . 118.9(4) yes
C45 . C46 . C47 . 119.8(5) yes
C45 . C46 . H461 . 120.1 no
C47 . C46 . H461 . 120.1 no
C46 . C47 . C48 . 121.2(5) yes
C46 . C47 . H471 . 119.7 no
C48 . C47 . H471 . 119.1 no
C47 . C48 . C49 . 119.5(5) yes
C47 . C48 . H481 . 120.4 no
C49 . C48 . H481 . 120.1 no
C48 . C49 . C50 . 120.1(5) yes
C48 . C49 . H491 . 120.6 no
C50 . C49 . H491 . 119.3 no
C49 . C50 . C45 . 120.4(4) yes
C49 . C50 . H501 . 119.5 no
C45 . C50 . H501 . 120.1 no
O15 . C51 . H511 . 111.3 no
O15 . C51 . H512 . 110.7 no
H511 . C51 . H512 . 107.5 no
O15 . C51 . H513 . 109.9 no
H511 . C51 . H513 . 108.8 no
H512 . C51 . H513 . 108.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O5 . H51 . O6 . 155.05(13) 0.822 1.802 2.571(7) yes
O5 . H51 . C42 . 122.44(13) 0.822 2.306 2.833(7) yes
C18 . H181 . O9 2_766 148.85(16) 0.934 2.526 3.360(7) yes
C23 . H231 . O11 1_565 170.31(16) 0.932 2.543 3.466(7) yes
C25 . H251 . O10 2_666 133.11(15) 0.936 2.539 3.252(7) yes
C26 . H261 . O8 . 128.86(11) 0.935 2.577 3.246(7) yes
C29 . H291 . O9 . 154.64(12) 0.926 2.585 3.444(7) yes
C32 . H321 . O11 . 152.39(14) 0.923 2.366 3.213(7) yes
O8 . H514 . O14 2_666 174.92(14) 0.820 1.932 2.750(7) yes
O15 . H515 . O13 2_666 151.78(17) 0.834 2.517 3.276(7) yes
O15 . H515 . O14 2_666 154.8(2) 0.834 2.208 2.984(7) yes
O4 . H516 . O10 1_564 174.81(15) 0.826 1.850 2.673(7) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 10/02/18 at 10:29:02
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE O   (   4,X'S) H   ( 516,X'S) 
RIDE O   (   5,X'S) H   (  51,X'S) 
RIDE O   (   8,X'S) H   ( 514,X'S) 
RIDE O   (  15,X'S) H   ( 515,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 10/02/18 at 10:29:02
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
U(IJ)'S  0.0, 0.002000 = O(1) TO C(1) 
U(IJ)'S  0.0, 0.002000 = C(5) TO C(6) 
END                                                                             
;
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1966803'
loop_
_audit_author_name
_audit_author_address
'Antonios HATZIDIMITRIOU'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2019-11-19 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.6736(10)
_cell_length_b                   12.6245(9)
_cell_length_c                   14.1720(9)
_cell_angle_alpha                79.674(3)
_cell_angle_beta                 67.102(3)
_cell_angle_gamma                87.197(4)
_cell_volume                     1892.3(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ga 0.2307 1.6083 15.2354 3.0669 6.7006 0.2412 4.3591 10.7805 2.9623 61.4135
1.7189 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C40 H40 Ga4 N8 O8 
# Dc =      1.82 Fooo =    866.00 Mu =     28.86 M =   1039.69
# Found Formula = C37.50 H34 Ga1 N5 O13.50 
# Dc =      1.47 FOOO =    866.00 Mu =      8.02 M =    840.43

_chemical_formula_sum            'C37.50 H34 Ga1 N5 O13.50'
_chemical_formula_moiety         'C37.50 H34 Ga1 N5 O13.50'
_chemical_compound_source        ?
_chemical_formula_weight         840.43


_cell_measurement_reflns_used    339
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             866
_exptl_absorpt_coefficient_mu    0.802

# Sheldrick geometric approximatio 0.94 0.95 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            58620
_reflns_number_total             7339
_diffrn_reflns_av_R_equivalents  0.037
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7339 
# Theoretical number of reflections is about 14746 


_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         25.916
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        25.398
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -13
_reflns_limit_h_max              14
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   3.06
_oxford_diffrn_Wilson_scale      192.37

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.51
_refine_diff_density_max         0.78


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     0
_refine_ls_number_parameters     523
_oxford_refine_ls_R_factor_ref   0.0566
_refine_ls_wR_factor_ref         0.1016
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0008920
_refine_ls_shift/su_mean         0.0000164


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7306
_refine_ls_R_factor_all          0.0729
_refine_ls_wR_factor_all         0.1135

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6292
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_gt          0.1016

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 6.03 8.93 3.87 0.800 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ga1 Ga 0.41839(3) 0.67459(3) 0.14176(3) 0.0395 1.0000 Uani . . . . . .
O1 O 0.3442(2) 0.80641(16) 0.10512(17) 0.0412 1.0000 Uani . . . . . .
O2 O 0.3353(2) 0.59104(16) 0.07961(16) 0.0399 1.0000 Uani . . . . . .
O3 O 0.14636(19) 0.69513(16) -0.10368(16) 0.0403 1.0000 Uani . . . . . .
O4 O 0.1617(2) 1.05825(17) -0.07355(18) 0.0478 1.0000 Uani . . . . . .
O5 O 0.4997(2) 0.75152(16) 0.20560(16) 0.0403 1.0000 Uani . . . . . .
O6 O 0.4858(2) 0.53527(16) 0.18378(16) 0.0391 1.0000 Uani . . . . . .
O7 O 0.6413(2) 0.45751(16) 0.39683(16) 0.0399 1.0000 Uani . . . . . .
O8 O 0.7011(2) 0.81939(18) 0.41287(18) 0.0481 1.0000 Uani . . . . . .
O9 O 0.3434(2) 0.96916(19) 0.22023(19) 0.0581 1.0000 Uani . . . . . .
O10 O 0.1003(4) 1.0040(4) 0.2639(4) 0.0506 0.5000 Uani . . . . . .
O11 O 0.0716(2) 0.09456(18) 0.77639(18) 0.0520 1.0000 Uani . . . . . .
O12 O 0.2819(2) 0.2673(2) 0.37401(19) 0.0590 1.0000 Uani . . . . . .
O13 O 0.1265(2) 0.2342(2) 0.50427(19) 0.0602 1.0000 Uani . . . . . .
O14 O 0.1134(2) 0.2996(2) 0.36247(19) 0.0558 1.0000 Uani . . . . . .
N1 N 0.2622(2) 0.6405(2) 0.2865(2) 0.0423 1.0000 Uani . . . . . .
N2 N 0.1076(3) 0.6724(2) 0.4199(2) 0.0528 1.0000 Uani . . . . . .
N3 N 0.5733(2) 0.6974(2) 0.0041(2) 0.0415 1.0000 Uani . . . . . .
N4 N 0.7083(3) 0.6960(2) -0.1471(2) 0.0528 1.0000 Uani . . . . . .
N5 N 0.1770(3) 0.2634(2) 0.4196(2) 0.0514 1.0000 Uani . . . . . .
C1 C 0.2851(3) 0.8258(2) 0.0422(2) 0.0396 1.0000 Uani . . . . . .
C2 C 0.2504(3) 0.9284(3) 0.0166(2) 0.0415 1.0000 Uani . . . . . .
C3 C 0.1891(3) 0.9540(3) -0.0493(3) 0.0430 1.0000 Uani . . . . . .
C4 C 0.1576(3) 0.8740(2) -0.0917(3) 0.0428 1.0000 Uani . . . . . .
C5 C 0.1866(3) 0.7702(2) -0.0640(2) 0.0388 1.0000 Uani . . . . . .
C6 C 0.2528(3) 0.7400(2) 0.0003(2) 0.0388 1.0000 Uani . . . . . .
C7 C 0.2775(3) 0.6312(2) 0.0242(2) 0.0380 1.0000 Uani . . . . . .
C8 C 0.2328(3) 0.5558(2) -0.0189(2) 0.0384 1.0000 Uani . . . . . .
C9 C 0.1709(3) 0.5903(2) -0.0820(2) 0.0383 1.0000 Uani . . . . . .
C10 C 0.1153(3) 0.5200(2) -0.1254(2) 0.0397 1.0000 Uani . . . . . .
C11 C 0.1219(3) 0.4094(2) -0.1052(2) 0.0413 1.0000 Uani . . . . . .
C12 C 0.0718(3) 0.3417(3) -0.1496(3) 0.0453 1.0000 Uani . . . . . .
C13 C 0.0217(3) 0.3902(3) -0.2173(3) 0.0452 1.0000 Uani . . . . . .
C14 C 0.0142(3) 0.4973(3) -0.2399(3) 0.0461 1.0000 Uani . . . . . .
C15 C 0.0656(3) 0.5674(3) -0.1995(2) 0.0427 1.0000 Uani . . . . . .
C16 C 0.5541(3) 0.7086(2) 0.2654(2) 0.0390 1.0000 Uani . . . . . .
C17 C 0.6013(3) 0.7820(3) 0.3076(2) 0.0421 1.0000 Uani . . . . . .
C18 C 0.6580(3) 0.7410(3) 0.3759(2) 0.0415 1.0000 Uani . . . . . .
C19 C 0.6644(3) 0.6351(2) 0.4107(2) 0.0397 1.0000 Uani . . . . . .
C20 C 0.6252(3) 0.5635(2) 0.3642(2) 0.0389 1.0000 Uani . . . . . .
C21 C 0.5697(3) 0.5975(2) 0.2930(2) 0.0379 1.0000 Uani . . . . . .
C22 C 0.5321(3) 0.5157(2) 0.2527(2) 0.0372 1.0000 Uani . . . . . .
C23 C 0.5550(3) 0.4075(2) 0.2862(2) 0.0393 1.0000 Uani . . . . . .
C24 C 0.6062(3) 0.3824(2) 0.3550(2) 0.0390 1.0000 Uani . . . . . .
C25 C 0.6337(3) 0.2746(3) 0.3966(2) 0.0404 1.0000 Uani . . . . . .
C26 C 0.6107(3) 0.1845(3) 0.3617(3) 0.0489 1.0000 Uani . . . . . .
C27 C 0.6422(3) 0.0813(3) 0.3937(3) 0.0502 1.0000 Uani . . . . . .
C28 C 0.6896(3) 0.0648(3) 0.4704(3) 0.0508 1.0000 Uani . . . . . .
C29 C 0.7005(3) 0.1506(3) 0.5154(3) 0.0526 1.0000 Uani . . . . . .
C30 C 0.6769(3) 0.2546(3) 0.4761(3) 0.0498 1.0000 Uani . . . . . .
C31 C 0.1852(3) 0.7104(3) 0.3272(3) 0.0492 1.0000 Uani . . . . . .
C32 C 0.1367(3) 0.5795(3) 0.4418(3) 0.0560 1.0000 Uani . . . . . .
C33 C 0.2319(3) 0.5486(3) 0.3630(3) 0.0497 1.0000 Uani . . . . . .
C34 C 0.6112(3) 0.6623(3) -0.0849(3) 0.0457 1.0000 Uani . . . . . .
C35 C 0.7569(3) 0.7629(3) -0.1058(3) 0.0529 1.0000 Uani . . . . . .
C36 C 0.6744(3) 0.7632(3) -0.0158(3) 0.0476 1.0000 Uani . . . . . .
C37 C 0.0609(6) 1.0135(6) 0.3576(6) 0.0571 0.5000 Uani . . . . . .
C38 C 0.4337(3) 1.0328(3) 0.2011(3) 0.0603 1.0000 Uani . . . . . .
H372 H 0.0085 1.0712 0.3571 0.0797 0.5000 Uiso R . . . . .
H371 H 0.0128 0.9538 0.4057 0.0798 0.5000 Uiso R . . . . .
H373 H 0.1264 1.0353 0.3734 0.0795 0.5000 Uiso R . . . . .
H171 H 0.5943 0.8555 0.2893 0.0502 1.0000 Uiso R . . . . .
H81 H 0.7223 0.7907 0.4604 0.0726 1.0000 Uiso R . . . . .
H191 H 0.6942 0.6099 0.4620 0.0483 1.0000 Uiso R . . . . .
H231 H 0.5338 0.3534 0.2596 0.0462 1.0000 Uiso R . . . . .
H261 H 0.5729 0.1939 0.3150 0.0595 1.0000 Uiso R . . . . .
H271 H 0.6293 0.0237 0.3658 0.0610 1.0000 Uiso R . . . . .
H281 H 0.7119 -0.0030 0.4923 0.0616 1.0000 Uiso R . . . . .
H291 H 0.7249 0.1386 0.5712 0.0645 1.0000 Uiso R . . . . .
H301 H 0.6917 0.3123 0.5031 0.0611 1.0000 Uiso R . . . . .
H21 H 0.2697 0.9820 0.0442 0.0503 1.0000 Uiso R . . . . .
H41 H 0.1338 1.0617 -0.1190 0.0725 1.0000 Uiso R . . . . .
H386 H 0.1173 0.8905 -0.1370 0.0513 1.0000 Uiso R . . . . .
H384 H 0.2464 0.4827 -0.0035 0.0459 1.0000 Uiso R . . . . .
H111 H 0.1591 0.3773 -0.0605 0.0503 1.0000 Uiso R . . . . .
H121 H 0.0762 0.2671 -0.1346 0.0542 1.0000 Uiso R . . . . .
H131 H -0.0090 0.3478 -0.2504 0.0546 1.0000 Uiso R . . . . .
H141 H -0.0257 0.5282 -0.2836 0.0556 1.0000 Uiso R . . . . .
H151 H 0.0634 0.6416 -0.2176 0.0517 1.0000 Uiso R . . . . .
H361 H 0.6789 0.8016 0.0327 0.0576 1.0000 Uiso R . . . . .
H351 H 0.8325 0.7986 -0.1371 0.0642 1.0000 Uiso R . . . . .
H387 H 0.7414 0.6857 -0.2111 0.0638 1.0000 Uiso R . . . . .
H341 H 0.5634 0.6145 -0.0960 0.0558 1.0000 Uiso R . . . . .
H331 H 0.2707 0.4827 0.3579 0.0594 1.0000 Uiso R . . . . .
H321 H 0.0999 0.5337 0.5048 0.0680 1.0000 Uiso R . . . . .
H385 H 0.0506 0.7081 0.4609 0.0652 1.0000 Uiso R . . . . .
H311 H 0.1864 0.7809 0.2936 0.0594 1.0000 Uiso R . . . . .
H91 H 0.3737 0.9233 0.1840 0.0883 1.0000 Uiso R . . . . .
H381 H 0.4016 1.0915 0.2403 0.0911 1.0000 Uiso R . . . . .
H383 H 0.4709 1.0623 0.1271 0.0908 1.0000 Uiso R . . . . .
H382 H 0.4973 0.9947 0.2207 0.0914 1.0000 Uiso R . . . . .
H112 H 0.1336 0.1123 0.7204 0.0782 1.0000 Uiso R . . . . .
H388 H 0.0278 0.0649 0.7550 0.0787 1.0000 Uiso R . . . . .
H101 H 0.1715 0.9827 0.2427 0.0766 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11585(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 . O1 . 1.921(2) yes
Ga1 . O2 . 1.982(2) yes
Ga1 . O5 . 1.933(2) yes
Ga1 . O6 . 1.980(2) yes
Ga1 . N1 . 2.137(2) yes
Ga1 . N3 . 2.065(3) yes
O1 . C1 . 1.310(4) yes
O2 . C7 . 1.251(4) yes
O3 . C5 . 1.369(4) yes
O3 . C9 . 1.347(3) yes
O4 . C3 . 1.354(4) yes
O4 . H41 . 0.822 no
O5 . C16 . 1.279(4) yes
O6 . C22 . 1.272(4) yes
O7 . C20 . 1.364(4) yes
O7 . C24 . 1.358(4) yes
O8 . C18 . 1.395(4) yes
O8 . H81 . 0.824 no
O9 . C38 . 1.270(4) yes
O9 . H91 . 0.818 no
O10 . C37 . 1.251(9) yes
O10 . H101 . 0.816 no
O11 . H112 . 0.841 no
O11 . H388 . 0.821 no
O12 . N5 . 1.140(3) yes
O13 . N5 . 1.112(3) yes
O14 . N5 . 1.309(4) yes
N1 . C31 . 1.273(4) yes
N1 . C33 . 1.392(4) yes
N2 . C31 . 1.291(4) yes
N2 . C32 . 1.224(5) yes
N2 . H385 . 0.865 no
N3 . C34 . 1.315(4) yes
N3 . C36 . 1.384(4) yes
N4 . C34 . 1.174(4) yes
N4 . C35 . 1.364(5) yes
N4 . H387 . 0.868 no
C1 . C2 . 1.366(4) yes
C1 . C6 . 1.453(5) yes
C2 . C3 . 1.370(5) yes
C2 . H21 . 0.918 no
C3 . C4 . 1.393(5) yes
C4 . C5 . 1.365(4) yes
C4 . H386 . 0.924 no
C5 . C6 . 1.403(5) yes
C6 . C7 . 1.398(4) yes
C7 . C8 . 1.435(5) yes
C8 . C9 . 1.358(4) yes
C8 . H384 . 0.930 no
C9 . C10 . 1.467(5) yes
C10 . C11 . 1.379(4) yes
C10 . C15 . 1.419(5) yes
C11 . C12 . 1.412(5) yes
C11 . H111 . 0.926 no
C12 . C13 . 1.353(5) yes
C12 . H121 . 0.932 no
C13 . C14 . 1.339(5) yes
C13 . H131 . 0.936 no
C14 . C15 . 1.404(5) yes
C14 . H141 . 0.935 no
C15 . H151 . 0.928 no
C16 . C17 . 1.423(5) yes
C16 . C21 . 1.410(4) yes
C17 . C18 . 1.389(5) yes
C17 . H171 . 0.926 no
C18 . C19 . 1.349(4) yes
C19 . C20 . 1.397(5) yes
C19 . H191 . 0.924 no
C20 . C21 . 1.395(5) yes
C21 . C22 . 1.428(4) yes
C22 . C23 . 1.411(4) yes
C23 . C24 . 1.317(5) yes
C23 . H231 . 0.922 no
C24 . C25 . 1.456(4) yes
C25 . C26 . 1.395(5) yes
C25 . C30 . 1.385(5) yes
C26 . C27 . 1.381(4) yes
C26 . H261 . 0.917 no
C27 . C28 . 1.381(5) yes
C27 . H271 . 0.932 no
C28 . C29 . 1.386(5) yes
C28 . H281 . 0.917 no
C29 . C30 . 1.389(5) yes
C29 . H291 . 0.926 no
C30 . H301 . 0.933 no
C31 . H311 . 0.929 no
C32 . C33 . 1.335(5) yes
C32 . H321 . 0.925 no
C33 . H331 . 0.928 no
C34 . H341 . 0.913 no
C35 . C36 . 1.265(5) yes
C35 . H351 . 0.917 no
C36 . H361 . 0.927 no
C37 . H372 . 0.929 no
C37 . H371 . 0.953 no
C37 . H373 . 0.942 no
C38 . H381 . 0.977 no
C38 . H383 . 0.974 no
C38 . H382 . 0.969 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Ga1 . O2 . 92.47(9) yes
O1 . Ga1 . O5 . 89.34(9) yes
O2 . Ga1 . O5 . 178.00(9) yes
O1 . Ga1 . O6 . 176.92(9) yes
O2 . Ga1 . O6 . 85.89(9) yes
O5 . Ga1 . O6 . 92.27(9) yes
O1 . Ga1 . N1 . 90.04(9) yes
O2 . Ga1 . N1 . 89.19(10) yes
O5 . Ga1 . N1 . 89.94(10) yes
O6 . Ga1 . N1 . 87.34(9) yes
O1 . Ga1 . N3 . 93.68(9) yes
O2 . Ga1 . N3 . 90.09(10) yes
O5 . Ga1 . N3 . 90.66(10) yes
O6 . Ga1 . N3 . 88.93(9) yes
N1 . Ga1 . N3 . 176.24(10) yes
Ga1 . O1 . C1 . 128.1(2) yes
Ga1 . O2 . C7 . 124.9(2) yes
C5 . O3 . C9 . 120.1(3) yes
C3 . O4 . H41 . 107.3 no
Ga1 . O5 . C16 . 125.8(2) yes
Ga1 . O6 . C22 . 125.8(2) yes
C20 . O7 . C24 . 118.4(3) yes
C18 . O8 . H81 . 109.8 no
C38 . O9 . H91 . 104.7 no
C37 . O10 . H101 . 112.5 no
H112 . O11 . H388 . 99.9 no
Ga1 . N1 . C31 . 124.4(2) yes
Ga1 . N1 . C33 . 130.1(2) yes
C31 . N1 . C33 . 104.8(3) yes
C31 . N2 . C32 . 107.3(3) yes
C31 . N2 . H385 . 126.0 no
C32 . N2 . H385 . 126.5 no
Ga1 . N3 . C34 . 136.4(2) yes
Ga1 . N3 . C36 . 124.4(2) yes
C34 . N3 . C36 . 99.2(3) yes
C34 . N4 . C35 . 109.0(3) yes
C34 . N4 . H387 . 126.1 no
C35 . N4 . H387 . 124.6 no
O14 . N5 . O12 . 113.6(3) yes
O14 . N5 . O13 . 119.3(3) yes
O12 . N5 . O13 . 127.1(4) yes
O1 . C1 . C2 . 119.7(3) yes
O1 . C1 . C6 . 121.4(3) yes
C2 . C1 . C6 . 118.8(3) yes
C1 . C2 . C3 . 122.5(3) yes
C1 . C2 . H21 . 118.4 no
C3 . C2 . H21 . 119.1 no
C2 . C3 . O4 . 118.8(3) yes
C2 . C3 . C4 . 120.3(3) yes
O4 . C3 . C4 . 120.9(3) yes
C3 . C4 . C5 . 118.4(3) yes
C3 . C4 . H386 . 121.0 no
C5 . C4 . H386 . 120.6 no
O3 . C5 . C4 . 115.2(3) yes
O3 . C5 . C6 . 121.2(3) yes
C4 . C5 . C6 . 123.6(3) yes
C1 . C6 . C5 . 116.3(3) yes
C1 . C6 . C7 . 124.6(3) yes
C5 . C6 . C7 . 119.1(3) yes
C6 . C7 . O2 . 127.2(3) yes
C6 . C7 . C8 . 117.6(3) yes
O2 . C7 . C8 . 115.2(3) yes
C7 . C8 . C9 . 120.5(3) yes
C7 . C8 . H384 . 119.7 no
C9 . C8 . H384 . 119.8 no
C8 . C9 . O3 . 121.5(3) yes
C8 . C9 . C10 . 125.0(3) yes
O3 . C9 . C10 . 113.2(3) yes
C9 . C10 . C11 . 122.0(3) yes
C9 . C10 . C15 . 118.8(3) yes
C11 . C10 . C15 . 118.8(3) yes
C10 . C11 . C12 . 122.0(3) yes
C10 . C11 . H111 . 119.9 no
C12 . C11 . H111 . 118.0 no
C11 . C12 . C13 . 117.1(3) yes
C11 . C12 . H121 . 121.0 no
C13 . C12 . H121 . 121.8 no
C12 . C13 . C14 . 122.9(4) yes
C12 . C13 . H131 . 119.2 no
C14 . C13 . H131 . 117.9 no
C13 . C14 . C15 . 121.8(3) yes
C13 . C14 . H141 . 120.8 no
C15 . C14 . H141 . 117.4 no
C10 . C15 . C14 . 117.1(3) yes
C10 . C15 . H151 . 121.2 no
C14 . C15 . H151 . 121.7 no
O5 . C16 . C17 . 115.4(3) yes
O5 . C16 . C21 . 126.2(3) yes
C17 . C16 . C21 . 118.4(3) yes
C16 . C17 . C18 . 118.6(3) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 121.2 no
O8 . C18 . C17 . 114.2(3) yes
O8 . C18 . C19 . 121.5(3) yes
C17 . C18 . C19 . 124.2(3) yes
C18 . C19 . C20 . 116.7(3) yes
C18 . C19 . H191 . 122.6 no
C20 . C19 . H191 . 120.7 no
C19 . C20 . O7 . 114.6(3) yes
C19 . C20 . C21 . 122.6(3) yes
O7 . C20 . C21 . 122.8(3) yes
C16 . C21 . C20 . 119.0(3) yes
C16 . C21 . C22 . 124.2(3) yes
C20 . C21 . C22 . 116.8(3) yes
C21 . C22 . O6 . 123.6(3) yes
C21 . C22 . C23 . 118.1(3) yes
O6 . C22 . C23 . 118.2(3) yes
C22 . C23 . C24 . 121.0(3) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 119.3 no
O7 . C24 . C23 . 122.8(3) yes
O7 . C24 . C25 . 110.8(3) yes
C23 . C24 . C25 . 126.4(3) yes
C24 . C25 . C26 . 121.2(3) yes
C24 . C25 . C30 . 122.6(3) yes
C26 . C25 . C30 . 116.2(3) yes
C25 . C26 . C27 . 123.4(4) yes
C25 . C26 . H261 . 118.6 no
C27 . C26 . H261 . 118.0 no
C26 . C27 . C28 . 118.6(4) yes
C26 . C27 . H271 . 120.8 no
C28 . C27 . H271 . 120.7 no
C27 . C28 . C29 . 119.5(3) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 120.5 no
C28 . C29 . C30 . 120.3(4) yes
C28 . C29 . H291 . 119.7 no
C30 . C29 . H291 . 119.9 no
C29 . C30 . C25 . 121.4(4) yes
C29 . C30 . H301 . 119.4 no
C25 . C30 . H301 . 119.2 no
N2 . C31 . N1 . 112.3(3) yes
N2 . C31 . H311 . 124.6 no
N1 . C31 . H311 . 123.1 no
N2 . C32 . C33 . 112.2(3) yes
N2 . C32 . H321 . 126.3 no
C33 . C32 . H321 . 121.5 no
N1 . C33 . C32 . 103.3(3) yes
N1 . C33 . H331 . 126.6 no
C32 . C33 . H331 . 130.1 no
N3 . C34 . N4 . 115.9(4) yes
N3 . C34 . H341 . 120.7 no
N4 . C34 . H341 . 123.4 no
N4 . C35 . C36 . 104.0(3) yes
N4 . C35 . H351 . 127.1 no
C36 . C35 . H351 . 128.9 no
N3 . C36 . C35 . 111.8(4) yes
N3 . C36 . H361 . 122.4 no
C35 . C36 . H361 . 125.7 no
O10 . C37 . H372 . 99.8 no
O10 . C37 . H371 . 115.4 no
H372 . C37 . H371 . 108.4 no
O10 . C37 . H373 . 109.9 no
H372 . C37 . H373 . 108.4 no
H371 . C37 . H373 . 113.8 no
O9 . C38 . H381 . 108.0 no
O9 . C38 . H383 . 110.4 no
H381 . C38 . H383 . 109.4 no
O9 . C38 . H382 . 110.2 no
H381 . C38 . H382 . 110.8 no
H383 . C38 . H382 . 108.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O8 . H81 . O12 2_666 160.67(8) 0.824 2.312 3.102(5) yes
O8 . H81 . O13 2_666 141.26(9) 0.824 2.011 2.703(5) yes
O8 . H81 . N5 2_666 166.82(9) 0.824 2.409 3.217(5) yes
O4 . H41 . O11 1_564 170.40(10) 0.822 1.867 2.680(5) yes
N4 . H387 . O12 2_665 141.68(9) 0.868 2.395 3.123(5) yes
N4 . H387 . O14 2_665 154.04(12) 0.868 2.137 2.942(5) yes
N2 . H385 . O13 2_566 144.11(12) 0.865 2.058 2.805(5) yes
N2 . H385 . O14 2_566 145.08(9) 0.865 2.479 3.226(5) yes
N2 . H385 . N5 2_566 152.29(10) 0.865 2.585 3.374(5) yes
O9 . H91 . O1 . 147.23(9) 0.818 2.118 2.841(5) yes
O11 . H112 . O8 2_666 170.32(9) 0.841 2.186 3.019(5) yes
O11 . H388 . O10 2_566 167.19(15) 0.821 1.894 2.701(5) yes
O11 . H388 . C37 2_566 164.88(15) 0.821 2.559 3.358(5) yes
O10 . H101 . O9 . 159.80(17) 0.816 1.910 2.690(5) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 16/11/17 at 19:18:16
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE O   (   4,X'S) H   (  41,X'S) 
RIDE O   (   8,X'S) H   (  81,X'S) 
RIDE O   (   9,X'S) H   (  91,X'S) 
RIDE O   (  10,X'S) H   ( 101,X'S) 
RIDE O   (  11,X'S) H   ( 112,X'S) H   ( 388,X'S) 
RIDE N   (   2,X'S) H   ( 385,X'S) 
RIDE N   (   4,X'S) H   ( 387,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   ( 386,X'S) 
RIDE C   (   8,X'S) H   ( 384,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 372,X'S) H   ( 371,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 383,X'S) H   ( 382,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 16/11/17 at 19:18:16
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.400000 , 0.01000 = O(57) TO C(1) 
U(IJ)'S  0.0, 0.001000 = O(57) TO C(1) 
END                                                                             
;
