# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2033666'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-21 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                   15.619(11)
_cell_length_b                   15.619(11)
_cell_length_c                   18.827(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4593(7)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-y,x,z
y,-x,-z
-y+1/2,x+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2
y,-x,z
-y,x,-z
y+1/2,-x+1/2,z+1/2
-y+1/2,x+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'
Ca 0.2262 0.3064 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.4370
1.3751 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C80 H80 Ca8 N16 O32 
# Dc =      1.52 Fooo =   2176.00 Mu =      5.51 M =   2098.24
# Found Formula = C78 H100 Ca4 N14 O27 
# Dc =      1.32 FOOO =   1924.00 Mu =      3.17 M =   1826.05

_chemical_formula_sum            'C78 H100 Ca4 N14 O27'
_chemical_formula_moiety         'C78 H100 Ca4 N14 O27'
_chemical_compound_source        ?
_chemical_formula_weight         1826.05


_cell_measurement_reflns_used    321
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    130

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1924
_exptl_absorpt_coefficient_mu    0.317

# Sheldrick geometric approximatio 0.97 0.98 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.98
_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      130
_diffrn_reflns_number            10458
_reflns_number_total             2296
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2296 
# Theoretical number of reflections is about 4469 


_diffrn_reflns_theta_min         1.844
_diffrn_reflns_theta_max         25.906
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        25.129
_diffrn_measured_fraction_theta_full 0.994


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   3.20
_oxford_diffrn_Wilson_scale      125.68

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

_refine_diff_density_min         -0.43
_refine_diff_density_max         0.93


# 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         1830
_refine_ls_number_restraints     32
_refine_ls_number_parameters     174
_oxford_refine_ls_R_factor_ref   0.0658
_refine_ls_wR_factor_ref         0.1048
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_shift/su_max          0.0027090
_refine_ls_shift/su_mean         0.0000704


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2289
_refine_ls_R_factor_all          0.0861
_refine_ls_wR_factor_all         0.1075

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1830
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_gt          0.1048

# 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: 
 4.28 5.12 2.20 
;

# 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
Ca1 Ca 0.65621(5) 0.44972(5) 0.5000 0.0419 1.0000 Uani S T . . . .
O1 O 0.63067(12) 0.57848(12) 0.58210(11) 0.0422 1.0000 Uani . . . . . .
O2 O 0.75192(12) 0.50596(12) 0.59231(11) 0.0436 1.0000 Uani . . . . . .
O3 O 0.500000(10) 0.500000(10) 0.500000(10) 0.0408 1.0000 Uani S T . . . .
O4 O 0.75861(18) 0.34109(18) 0.5000 0.0464 1.0000 Uani S T . . . .
O5 O 0.5000 0.5000 0.7171(3) 0.0665 1.0000 Uani DS T . 4 5 .
O6 O 0.6965(4) 0.0457(4) 0.5000 0.0572(16) 0.5000 Uiso S . . 2 2 .
O7 O 0.5000 0.0000 0.2500 0.0567 1.0000 Uani DS T . 3 1 .
N1 N 0.9308(3) 0.6801(4) 0.7637(3) 0.0619 0.5000 Uani . . . . . .
N2 N 0.8143(3) 0.2177(3) 0.5351(3) 0.0534(13) 0.5000 Uiso . . . . 8 .
N3 N 0.5591(5) 0.5416(7) 0.8172(4) 0.069(3) 0.2500 Uiso D . . 4 5 .
N4 N 0.5585(4) 0.0764(4) 0.5000 0.059(2) 0.5000 Uiso DS . . 2 2 .
N5 N 0.4792(5) 0.0400(5) 0.3612(5) 0.057(3) 0.2500 Uiso D . . 3 1 .
C1 C 0.70493(18) 0.56714(18) 0.60640(16) 0.0417 1.0000 Uani . . . . . .
C2 C 0.73334(18) 0.62914(18) 0.66207(16) 0.0420 1.0000 Uani . . . . . .
C3 C 0.81687(18) 0.62343(18) 0.68809(17) 0.0451 1.0000 Uani . . . . . .
C4 C 0.84496(18) 0.68372(19) 0.73736(18) 0.0476 1.0000 Uani . . . . . .
C5 C 0.70863(17) 0.75315(18) 0.73564(16) 0.0420 1.0000 Uani . . . . . .
C6 C 0.67809(18) 0.69310(17) 0.68622(16) 0.0439 1.0000 Uani . . . . . .
C7 C 0.7563(3) 0.2614(3) 0.500000(10) 0.0550 1.0000 Uani S T . . . .
C8 C 0.8051(4) 0.1250(4) 0.5432(4) 0.0569(17) 0.5000 Uiso . . . . 8 .
C9 C 0.8874(4) 0.2626(4) 0.5666(4) 0.0553(16) 0.5000 Uiso . . . . 8 .
C10 C 0.500000(10) 0.500000(10) 0.7829(3) 0.0620 1.0000 Uani DS T . 4 5 .
C11 C 0.6272(8) 0.5859(9) 0.7778(8) 0.066(4) 0.2500 Uiso D . . 4 5 .
C12 C 0.5601(10) 0.5453(11) 0.8952(4) 0.072(4) 0.2500 Uiso D . . . 5 .
C13 C 0.6383(4) 0.1001(6) 0.500000(7) 0.058(2) 0.5000 Uiso DS . . 2 2 .
C14 C 0.5363(6) -0.0151(4) 0.500000(7) 0.062(3) 0.5000 Uiso DS . . 2 2 .
C15 C 0.4897(6) 0.1406(6) 0.500000(7) 0.072(3) 0.5000 Uiso DS . . . 2 .
C16 C 0.4570(5) 0.0395(5) 0.2946(4) 0.057(3) 0.2500 Uiso D . . 3 1 .
C17 C 0.5559(6) -0.0071(6) 0.3838(8) 0.064(4) 0.2500 Uiso D . . 3 1 .
C18 C 0.4274(7) 0.0881(6) 0.4128(7) 0.065(4) 0.2500 Uiso D . . 3 1 .
H11 H 0.9630 0.6399 0.7461 0.0792 0.5000 Uiso R . . . . .
H12 H 0.9621 0.7067 0.7914 0.0792 0.5000 Uiso R . . . . .
H31 H 0.8560 0.5834 0.6691 0.0580 1.0000 Uiso R . . . . .
H37 H 0.5222 0.4625 0.4757 0.0503 0.2500 Uiso R . . . . .
H61 H 0.6248 0.6989 0.6636 0.0570 1.0000 Uiso R . . . . .
H81 H 0.7572 0.1060 0.5137 0.0622 0.5000 Uiso R . . . 8 .
H82 H 0.7946 0.1108 0.5900 0.0622 0.5000 Uiso R . . . 8 .
H83 H 0.8548 0.0946 0.5258 0.0622 0.5000 Uiso R . . . 8 .
H91 H 0.9182 0.2222 0.5941 0.0780 0.5000 Uiso R . . . 8 .
H92 H 0.8638 0.3065 0.5973 0.0780 0.5000 Uiso R . . . 8 .
H93 H 0.9248 0.2896 0.5326 0.0780 0.5000 Uiso R . . . 8 .
H104 H 0.4548 0.4729 0.8049 0.0646 0.2500 Uiso R . . 4 5 .
H131 H 0.6514 0.1603 0.5000 0.0625 0.5000 Uiso RS . . 2 2 .
H151 H 0.5144 0.1977 0.5000 0.0678 0.5000 Uiso RS . . 2 2 .
H153 H 0.4548 0.1356 0.4588 0.0678 0.5000 Uiso R . . 2 2 .
H161 H 0.4081 0.0708 0.2795 0.0560 0.2500 Uiso R . . 3 1 .
H181 H 0.3812 0.1156 0.3892 0.0600 0.2500 Uiso R . . 3 1 .
H182 H 0.4055 0.0499 0.4476 0.0600 0.2500 Uiso R . . 3 1 .
H183 H 0.4625 0.1298 0.4351 0.0600 0.2500 Uiso R . . 3 1 .
H111 H 0.6171 0.5799 0.7283 0.0784 0.2500 Uiso R . . 4 5 .
H112 H 0.6781 0.5562 0.7903 0.0784 0.2500 Uiso R . . 4 5 .
H113 H 0.6333 0.6449 0.7892 0.0784 0.2500 Uiso R . . 4 5 .
H121 H 0.5088 0.5198 0.9123 0.0839 0.2500 Uiso R . . 4 5 .
H122 H 0.6080 0.5142 0.9125 0.0839 0.2500 Uiso R . . 4 5 .
H123 H 0.5633 0.6028 0.9114 0.0839 0.2500 Uiso R . . 4 5 .
H141 H 0.5878 -0.0458 0.5000 0.0785 0.5000 Uiso RS . . 2 2 .
H143 H 0.5035 -0.0290 0.4588 0.0785 0.5000 Uiso R . . 2 2 .
H171 H 0.5815 -0.0342 0.3440 0.0769 0.2500 Uiso R . . 3 1 .
H172 H 0.5956 0.0318 0.4044 0.0769 0.2500 Uiso R . . 3 1 .
H173 H 0.5403 -0.0492 0.4179 0.0769 0.2500 Uiso R . . 3 1 .
H41 H 0.9028 0.6817 0.7529 0.0569 0.5000 Uiso R . . . . .
H71 H 0.7123 0.2322 0.4749 0.0685 0.5000 Uiso R . . . 8 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12074(6)
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
Ca1 . O1 10_556 2.568(2) yes
Ca1 . O2 10_556 2.455(2) yes
Ca1 . O1 13_565 2.332(2) yes
Ca1 . O1 6_566 2.332(2) yes
Ca1 . O1 . 2.568(2) yes
Ca1 . O2 . 2.455(2) yes
Ca1 . O3 . 2.5631(19) yes
Ca1 . O4 . 2.332(3) yes
O1 . C1 . 1.259(3) yes
O2 . C1 . 1.234(3) yes
O3 . H37 2_666 0.820 no
O3 . H37 5_655 0.820 no
O3 . H37 6_566 0.820 no
O3 . H37 9_665 0.820 no
O3 . H37 10_556 0.820 no
O3 . H37 . 0.820 no
O4 . C7 . 1.245(5) yes
O5 . C10 . 1.2400(13) yes
O6 . C13 . 1.244(10) yes
O7 . C16 9_655 1.2399(11) yes
O7 . C16 8_555 1.2399(11) yes
O7 . C16 16_545 1.2399(11) yes
O7 . C16 . 1.2399(11) yes
N1 . C4 . 1.430(6) yes
N1 . H11 . 0.870 no
N1 . H12 . 0.826 no
N2 . C7 . 1.312(6) yes
N2 . C8 . 1.464(8) yes
N2 . C9 . 1.466(8) yes
N3 . C10 . 1.3001(11) yes
N3 . C11 . 1.4702(12) yes
N3 . C12 . 1.4701(14) yes
N4 . C13 . 1.3001(13) yes
N4 . C14 . 1.4701(14) yes
N4 . C15 . 1.4702(12) yes
N5 . C16 . 1.2999(13) yes
N5 . C17 . 1.4700(12) yes
N5 . C18 . 1.4699(12) yes
C1 . C2 . 1.494(4) yes
C2 . C3 . 1.397(4) yes
C2 . C6 . 1.396(4) yes
C3 . C4 . 1.393(4) yes
C3 . H31 . 0.944 no
C4 . C5 4_666 1.390(4) yes
C4 . H41 . 0.950 no
C5 . C5 4_666 1.404(5) yes
C5 . C6 . 1.405(4) yes
C6 . H61 . 0.939 no
C7 . H71 10_556 0.950 no
C7 . H71 . 0.950 no
C8 . H81 . 0.977 no
C8 . H82 . 0.923 no
C8 . H83 . 0.967 no
C9 . H91 . 0.947 no
C9 . H92 . 0.969 no
C9 . H93 . 0.965 no
C10 . H104 13_565 0.921 no
C10 . H104 5_655 0.921 no
C10 . H104 9_665 0.921 no
C10 . H104 . 0.921 no
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . H131 . 0.962 no
C14 . H143 10_556 0.955 no
C14 . H141 . 0.937 no
C14 . H143 . 0.955 no
C15 . H153 10_556 0.951 no
C15 . H151 . 0.972 no
C15 . H153 . 0.951 no
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 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 10_556 Ca1 . O2 10_556 52.28(7) yes
O1 10_556 Ca1 . O1 13_565 137.71(9) yes
O2 10_556 Ca1 . O1 13_565 168.17(8) yes
O1 10_556 Ca1 . O1 6_566 86.67(11) yes
O2 10_556 Ca1 . O1 6_566 92.32(8) yes
O1 13_565 Ca1 . O1 6_566 83.01(11) yes
O1 10_556 Ca1 . O1 . 74.02(10) yes
O2 10_556 Ca1 . O1 . 103.92(7) yes
O1 13_565 Ca1 . O1 . 86.67(10) yes
O1 6_566 Ca1 . O1 . 137.71(9) yes
O1 10_556 Ca1 . O2 . 103.92(9) yes
O2 10_556 Ca1 . O2 . 90.13(11) yes
O1 13_565 Ca1 . O2 . 92.32(8) yes
O1 6_566 Ca1 . O2 . 168.17(8) yes
O1 . Ca1 . O2 . 52.28(7) yes
O1 10_556 Ca1 . O3 . 67.18(5) yes
O2 10_556 Ca1 . O3 . 118.04(7) yes
O1 13_565 Ca1 . O3 . 70.70(7) yes
O1 6_566 Ca1 . O3 . 70.70(7) yes
O1 . Ca1 . O3 . 67.18(5) yes
O1 10_556 Ca1 . O4 . 132.57(7) yes
O2 10_556 Ca1 . O4 . 80.95(8) yes
O1 13_565 Ca1 . O4 . 88.01(9) yes
O1 6_566 Ca1 . O4 . 88.01(9) yes
O1 . Ca1 . O4 . 132.57(7) yes
O2 . Ca1 . O3 . 118.04(7) yes
O2 . Ca1 . O4 . 80.95(8) yes
O3 . Ca1 . O4 . 151.15(8) yes
Ca1 . O1 . Ca1 5_655 95.30(8) yes
Ca1 . O1 . C1 . 88.02(17) yes
Ca1 5_655 O1 . C1 . 144.08(19) yes
Ca1 . O2 . C1 . 93.85(18) yes
Ca1 . O3 . Ca1 2_666 179.996 yes
Ca1 . O3 . Ca1 5_655 90.000(14) yes
Ca1 2_666 O3 . Ca1 5_655 90.00(8) yes
Ca1 . O3 . Ca1 6_566 90.00(8) yes
Ca1 2_666 O3 . Ca1 6_566 90.000(14) yes
Ca1 5_655 O3 . Ca1 6_566 179.996 yes
Ca1 . O3 . H37 2_666 128.4 no
Ca1 2_666 O3 . H37 2_666 51.6 no
Ca1 5_655 O3 . H37 2_666 56.6 no
Ca1 6_566 O3 . H37 2_666 123.4 no
Ca1 . O3 . H37 5_655 56.6 no
Ca1 2_666 O3 . H37 5_655 123.4 no
Ca1 5_655 O3 . H37 5_655 51.6 no
Ca1 6_566 O3 . H37 5_655 128.4 no
H37 2_666 O3 . H37 5_655 108.1 no
Ca1 . O3 . H37 6_566 123.4 no
Ca1 2_666 O3 . H37 6_566 56.6 no
Ca1 5_655 O3 . H37 6_566 128.4 no
Ca1 6_566 O3 . H37 6_566 51.6 no
H37 2_666 O3 . H37 6_566 71.9 no
Ca1 . O3 . H37 9_665 128.4 no
Ca1 2_666 O3 . H37 9_665 51.6 no
Ca1 5_655 O3 . H37 9_665 56.6 no
Ca1 6_566 O3 . H37 9_665 123.4 no
H37 2_666 O3 . H37 9_665 67.8 no
Ca1 . O3 . H37 10_556 51.6 no
Ca1 2_666 O3 . H37 10_556 128.4 no
Ca1 5_655 O3 . H37 10_556 123.4 no
Ca1 6_566 O3 . H37 10_556 56.6 no
H37 2_666 O3 . H37 10_556 112.2 no
Ca1 . O3 . H37 . 51.6 no
Ca1 2_666 O3 . H37 . 128.4 no
Ca1 5_655 O3 . H37 . 123.4 no
Ca1 6_566 O3 . H37 . 56.6 no
H37 2_666 O3 . H37 . 180.0 no
H37 5_655 O3 . H37 6_566 180.0 no
H37 5_655 O3 . H37 9_665 71.9 no
H37 6_566 O3 . H37 9_665 108.1 no
H37 5_655 O3 . H37 10_556 108.1 no
H37 6_566 O3 . H37 10_556 71.9 no
H37 9_665 O3 . H37 10_556 180.0 no
H37 5_655 O3 . H37 . 71.9 no
H37 6_566 O3 . H37 . 108.1 no
H37 9_665 O3 . H37 . 112.2 no
H37 10_556 O3 . H37 . 67.8 no
Ca1 . O4 . C7 . 135.0(3) yes
C16 9_655 O7 . C16 8_555 117.3(5) yes
C16 9_655 O7 . C16 16_545 117.3(5) yes
C16 8_555 O7 . C16 16_545 94.7(9) yes
C16 9_655 O7 . C16 . 94.7(9) yes
C16 8_555 O7 . C16 . 117.3(5) yes
C16 16_545 O7 . C16 . 117.3(5) yes
C4 . N1 . H11 . 116.1 no
C4 . N1 . H12 . 139.0 no
H11 . N1 . H12 . 105.0 no
C7 . N2 . C8 . 119.9(5) yes
C7 . N2 . C9 . 119.5(5) yes
C8 . N2 . C9 . 120.5(5) yes
C10 . N3 . C11 . 119.9(9) yes
C10 . N3 . C12 . 121.6(9) yes
C11 . N3 . C12 . 118.6(9) yes
C13 . N4 . C14 . 120.2(8) yes
C13 . N4 . C15 . 120.4(8) yes
C14 . N4 . C15 . 119.4(7) yes
C16 . N5 . C17 . 119.6(10) yes
C16 . N5 . C18 . 119.6(8) yes
C17 . N5 . C18 . 120.8(10) yes
O1 . C1 . O2 . 125.4(3) yes
O1 . C1 . C2 . 115.9(2) yes
O2 . C1 . C2 . 118.4(2) yes
C1 . C2 . C3 . 118.8(3) yes
C1 . C2 . C6 . 120.6(2) yes
C3 . C2 . C6 . 120.6(3) yes
C2 . C3 . C4 . 119.0(3) yes
C2 . C3 . H31 . 120.9 no
C4 . C3 . H31 . 119.7 no
N1 . C4 . C3 . 120.0(3) yes
N1 . C4 . C5 4_666 117.7(3) yes
C3 . C4 . C5 4_666 122.3(3) yes
N1 . C4 . H41 . 2.4 no
C3 . C4 . H41 . 118.8 no
C5 4_666 C4 . H41 . 118.9 no
C5 4_666 C5 . C4 4_666 117.6(3) yes
C5 4_666 C5 . C6 . 121.4(3) yes
C4 4_666 C5 . C6 . 120.8(2) yes
C5 . C6 . C2 . 118.9(3) yes
C5 . C6 . H61 . 122.4 no
C2 . C6 . H61 . 118.0 no
H71 10_556 C7 . N2 . 90.0 no
H71 10_556 C7 . N2 10_556 120.0 no
N2 . C7 . N2 10_556 60.5(5) yes
H71 10_556 C7 . O4 . 120.1 no
N2 . C7 . O4 . 120.0(4) yes
N2 10_556 C7 . O4 . 120.0(4) yes
H71 10_556 C7 . H71 . 59.6 no
N2 . C7 . H71 . 120.0 no
N2 10_556 C7 . H71 . 90.0 no
O4 . C7 . H71 . 120.1 no
N2 . C8 . H81 . 108.5 no
N2 . C8 . H82 . 110.7 no
H81 . C8 . H82 . 109.5 no
N2 . C8 . H83 . 111.8 no
H81 . C8 . H83 . 105.9 no
H82 . C8 . H83 . 110.4 no
N2 . C9 . H91 . 107.3 no
N2 . C9 . H92 . 106.5 no
H91 . C9 . H92 . 109.8 no
N2 . C9 . H93 . 114.4 no
H91 . C9 . H93 . 110.3 no
H92 . C9 . H93 . 108.4 no
H104 13_565 C10 . H104 5_655 126.5 no
H104 13_565 C10 . H104 9_665 78.3 no
H104 5_655 C10 . H104 9_665 78.3 no
H104 13_565 C10 . N3 9_665 80.5 no
H104 5_655 C10 . N3 9_665 73.7 no
H104 9_665 C10 . N3 9_665 123.3 no
H104 13_565 C10 . N3 5_655 4.8 no
H104 5_655 C10 . N3 5_655 123.3 no
H104 9_665 C10 . N3 5_655 80.5 no
N3 9_665 C10 . N3 5_655 75.7(4) yes
H104 13_565 C10 . N3 13_565 123.3 no
H104 5_655 C10 . N3 13_565 4.8 no
H104 9_665 C10 . N3 13_565 73.7 no
N3 9_665 C10 . N3 13_565 75.7(4) yes
N3 5_655 C10 . N3 13_565 120.5(9) yes
H104 13_565 C10 . N3 . 73.7 no
H104 5_655 C10 . N3 . 80.5 no
H104 9_665 C10 . N3 . 4.8 no
N3 9_665 C10 . N3 . 120.5(9) yes
N3 5_655 C10 . N3 . 75.7(4) yes
H104 13_565 C10 . O5 . 116.8 no
H104 5_655 C10 . O5 . 116.8 no
H104 9_665 C10 . O5 . 116.8 no
N3 9_665 C10 . O5 . 119.8(5) yes
N3 5_655 C10 . O5 . 119.8(5) yes
H104 13_565 C10 . H104 . 78.3 no
H104 5_655 C10 . H104 . 78.3 no
H104 9_665 C10 . H104 . 126.5 no
N3 9_665 C10 . H104 . 4.8 no
N3 5_655 C10 . H104 . 73.7 no
N3 13_565 C10 . N3 . 75.7(4) yes
N3 13_565 C10 . O5 . 119.8(5) yes
N3 . C10 . O5 . 119.8(5) yes
N3 13_565 C10 . H104 . 80.5 no
N3 . C10 . H104 . 123.3 no
O5 . C10 . H104 . 116.8 no
N3 . C11 . H111 . 109.2 no
N3 . C11 . H112 . 104.5 no
H111 . C11 . H112 . 109.5 no
N3 . C11 . H113 . 114.5 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
N3 . C12 . H121 . 108.2 no
N3 . C12 . H122 . 109.3 no
H121 . C12 . H122 . 109.5 no
N3 . C12 . H123 . 110.9 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
N4 . C13 . O6 . 120.4(9) yes
N4 . C13 . H131 . 118.9 no
O6 . C13 . H131 . 120.8 no
N4 . C14 . H143 10_556 110.4 no
N4 . C14 . H141 . 107.2 no
H143 10_556 C14 . H141 . 110.1 no
N4 . C14 . H143 . 110.4 no
H143 10_556 C14 . H143 . 108.6 no
H141 . C14 . H143 . 110.1 no
N4 . C15 . H153 10_556 111.3 no
N4 . C15 . H151 . 109.7 no
H153 10_556 C15 . H151 . 107.6 no
N4 . C15 . H153 . 111.3 no
H153 10_556 C15 . H153 . 109.3 no
H151 . C15 . H153 . 107.6 no
N5 . C16 . O7 . 120.8(8) yes
N5 . C16 . H161 . 120.0 no
O7 . C16 . H161 . 119.2 no
N5 . C17 . H171 . 109.7 no
N5 . C17 . H172 . 109.3 no
H171 . C17 . H172 . 109.5 no
N5 . C17 . H173 . 109.4 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
N5 . C18 . H181 . 109.9 no
N5 . C18 . H182 . 109.5 no
H181 . C18 . H182 . 109.5 no
N5 . C18 . H183 . 109.0 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 4 x .
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2033672'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-10-21 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                   16.8066(5)
_cell_length_b                   16.8066(5)
_cell_length_c                   17.7945(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5026.3(4)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-y,x,z
y,-x,-z
-y+1/2,x+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2
y,-x,z
-y,x,-z
y+1/2,-x+1/2,z+1/2
-y+1/2,x+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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sr -1.5307 3.2498 17.5663 1.5564 9.8184 14.0988 5.4220 0.1664 2.6694 132.3760
2.5064 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C160 H160 Cl16 N32 O32 Sr16 Y16 
# Dc =      2.13 Fooo =   3104.00 Mu =     90.42 M =   6434.87
# Found Formula = C168 H231.99 Cl6 N40 O56 Sr11 
# Dc =      1.61 FOOO =   2487.99 Mu =     30.63 M =   4884.45

_chemical_formula_sum            'C168 H231.99 Cl6 N40 O56 Sr11'
_chemical_formula_moiety         'C168 H231.99 Cl6 N40 O56 Sr11'
_chemical_compound_source        .
_chemical_formula_weight         4884.45


_cell_measurement_reflns_used    612
_cell_measurement_theta_min      10.00
_cell_measurement_theta_max      20.00
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.140
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_max          0.240

_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2487.989
_exptl_absorpt_coefficient_mu    3.063

# Sheldrick geometric approximatio 0.53 0.65 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.65
_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      120
_diffrn_reflns_number            12768
_reflns_number_total             2580
_diffrn_reflns_av_R_equivalents  0.014
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2580 
# Theoretical number of reflections is about 4980 


_diffrn_reflns_theta_min         1.667
_diffrn_reflns_theta_max         26.074
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        26.074
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   1.26
_oxford_diffrn_Wilson_scale      514.49

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.86
_refine_diff_density_max         0.72


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

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>2.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2133
_oxford_refine_ls_R_factor_ref   0.0416
_refine_ls_R_factor_all          0.0416
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_all         0.0683
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_shift/su_max          0.0010437
_refine_ls_shift/su_mean         0.0000305


# Computed with I/sigma = -10 
_oxford_reflns_number_all        2571
_oxford_refine_ls_R_factor_all   0.0536
_oxford_refine_ls_wR_factor_all  0.0689

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2133
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_gt          0.0683


_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: 
 3.74 3.48 2.07 
;

# 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
Sr1 Sr 0.66112(2) 0.55689(2) 0.5000 0.0162 1.0000 Uani S T . . . .
Sr2 Sr 0.5000 0.5000 0.67224(5) 0.0260 0.7500 Uani S T . . . .
Cl1 Cl 0.5000 0.5000 0.46335(19) 0.0230 0.5000 Uani S T . . . .
Cl2 Cl 0.5000 1.0000 0.7500 0.0434 1.0000 Uani S T . . . .
O1 O 0.74001(14) 0.49691(14) 0.38971(14) 0.0263 1.0000 Uani . . . . . .
O2 O 0.6590(3) 0.4130(3) 0.4400(3) 0.0275 0.5000 Uani . . . . . .
O3 O 0.4921(2) 0.6115(2) 0.7646(2) 0.0404 0.7500 Uani . . . . . .
O4 O 0.7738(2) 0.6534(2) 0.4826(2) 0.0216 0.5000 Uani . . . . . .
O5 O 0.4273(7) 0.1755(7) 0.0333(7) 0.050(3) 0.2500 Uiso . . . . . .
O6 O 0.6217(3) 0.4353(3) 0.3984(3) 0.0241 0.5000 Uani . . . . . .
N1 N 0.91492(18) 0.32350(18) 0.22949(18) 0.0328 1.0000 Uani . . . . . .
N2 N 0.5527(3) 0.6920(3) 0.8641(3) 0.0422 0.7500 Uani . . . . . .
N3 N 0.7827(4) 0.7885(4) 0.4598(4) 0.0379(15) 0.5000 Uiso . . . . . .
N4 N 0.5369(9) 0.1040(9) 0.0475(9) 0.052(4) 0.2500 Uiso . . . . . .
C1 C 0.6920(13) 0.4356(14) 0.3753(13) 0.0162 0.5000 Uani . . . . . .
C2 C 0.7307(2) 0.3704(2) 0.3309(2) 0.0288 1.0000 Uani . . . . . .
C3 C 0.8067(2) 0.3757(2) 0.3030(2) 0.0273 1.0000 Uani . . . . . .
C4 C 0.8364(2) 0.3173(2) 0.2553(2) 0.0287 1.0000 Uani . . . . . .
C5 C 0.7877(2) 0.2531(2) 0.2340(2) 0.0262 1.0000 Uani . . . . . .
C6 C 0.8190(2) 0.1922(2) 0.18871(19) 0.0270 1.0000 Uani . . . . . .
C7 C 0.5063(3) 0.6691(3) 0.8075(3) 0.0375 0.7500 Uani . . . . . .
C8 C 0.5437(3) 0.7720(3) 0.8966(3) 0.0417 0.7500 Uani . . . . . .
C9 C 0.6149(3) 0.6402(3) 0.8931(3) 0.0394 0.7500 Uani . . . . . .
C10 C 0.8001(4) 0.7129(4) 0.4481(4) 0.0333(17) 0.5000 Uiso . . . . . .
C11 C 0.7259(5) 0.8125(4) 0.5198(4) 0.042(2) 0.5000 Uiso . . . . . .
C12 C 0.8171(5) 0.8505(5) 0.4148(5) 0.0405(19) 0.5000 Uiso . . . . . .
C13 C 0.4602(10) 0.1112(10) 0.0290(9) 0.045(4) 0.2500 Uiso . . . . . .
C14 C 0.5827(11) 0.1768(11) 0.0760(11) 0.049(4) 0.2500 Uiso . . . . . .
C15 C 0.5741(10) 0.0253(10) 0.0458(10) 0.046(4) 0.2500 Uiso . . . . . .
C16 C 0.7092(13) 0.4349(17) 0.3900(13) 0.0193 0.5000 Uani . . . . . .
H11 H 0.9436 0.2960 0.2023 0.0393 1.0000 Uiso R . . . . .
H12 H 0.9414 0.3599 0.2487 0.0393 1.0000 Uiso R . . . . .
H31 H 0.8398 0.4209 0.3150 0.0337 1.0000 Uiso R . . . . .
H61 H 0.8727 0.1939 0.1721 0.0331 1.0000 Uiso R . . . . .
H71 H 0.4713 0.7103 0.7955 0.0503 0.7500 Uiso R . . . . .
H81 H 0.5809 0.7787 0.9363 0.0473 0.7500 Uiso R . . . . .
H82 H 0.4913 0.7783 0.9155 0.0473 0.7500 Uiso R . . . . .
H83 H 0.5533 0.8108 0.8588 0.0473 0.7500 Uiso R . . . . .
H91 H 0.6416 0.6662 0.9332 0.0455 0.7500 Uiso R . . . . .
H92 H 0.6518 0.6287 0.8541 0.0455 0.7500 Uiso R . . . . .
H93 H 0.5919 0.5921 0.9108 0.0455 0.7500 Uiso R . . . . .
H101 H 0.8370 0.7026 0.4087 0.0390 0.5000 Uiso R . . . . .
H111 H 0.7440 0.8472 0.5490 0.0452 0.5000 Uiso R . . . . .
H112 H 0.6765 0.8343 0.5127 0.0452 0.5000 Uiso R . . . . .
H113 H 0.7067 0.7684 0.5478 0.0452 0.5000 Uiso R . . . . .
H121 H 0.8138 0.8353 0.3622 0.0402 0.5000 Uiso R . . . . .
H122 H 0.7994 0.9021 0.4207 0.0402 0.5000 Uiso R . . . . .
H123 H 0.8753 0.8499 0.4258 0.0402 0.5000 Uiso R . . . . .
H141 H 0.6361 0.1624 0.0870 0.0553 0.2500 Uiso R . . . . .
H142 H 0.5581 0.1971 0.1201 0.0553 0.2500 Uiso R . . . . .
H143 H 0.5822 0.2164 0.0380 0.0553 0.2500 Uiso R . . . . .
H151 H 0.6284 0.0288 0.0602 0.0520 0.2500 Uiso R . . . . .
H152 H 0.5467 -0.0091 0.0792 0.0520 0.2500 Uiso R . . . . .
H155 H 0.5706 0.0049 -0.0039 0.0520 0.2500 Uiso R . . . . .
H156 H 0.4317 0.0656 0.0125 0.0530 0.2500 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.071804(15)
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
Sr1 . O2 5_655 2.374(5) yes
Sr1 . O2 14_656 2.374(5) yes
Sr1 . O6 . 2.807(5) yes
Sr1 . O2 . 2.645(5) yes
Sr1 . O1 . 2.574(2) yes
Sr1 . O4 . 2.514(4) yes
Sr1 . O6 14_656 2.661(5) yes
Sr1 . O6 10_556 2.807(5) yes
Sr1 . O1 10_556 2.574(2) yes
Sr1 . O2 10_556 2.645(5) yes
Sr1 . O4 10_556 2.514(4) yes
Sr1 . O6 5_655 2.661(5) yes
Sr1 . Cl1 . 2.9448(8) yes
Sr2 . Cl1 2_666 2.413(3) yes
Sr2 . O3 . 2.496(4) yes
Sr2 . O6 14_656 2.636(5) yes
Sr2 . O6 2_666 2.636(5) yes
Sr2 . O6 6_566 2.636(5) yes
Sr2 . O3 5_655 2.496(4) yes
Sr2 . O3 9_665 2.496(4) yes
Sr2 . O3 13_565 2.496(4) yes
Sr2 . O6 10_556 2.636(5) yes
O1 . C1 . 1.33(2) yes
O1 . C16 . 1.16(3) yes
O2 . C16 . 1.28(3) yes
O3 . C7 . 1.256(6) yes
O4 . C10 . 1.253(8) yes
O5 . C13 . 1.215(19) yes
O6 . C1 . 1.25(3) yes
N1 . C4 . 1.401(4) yes
N1 . H11 . 0.824 no
N1 . H12 . 0.830 no
N2 . C7 . 1.329(7) yes
N2 . C8 . 1.472(7) yes
N2 . C9 . 1.455(7) yes
N3 . C10 . 1.321(10) yes
N3 . C11 . 1.488(9) yes
N3 . C12 . 1.436(10) yes
N4 . C13 . 1.34(2) yes
N4 . C14 . 1.53(2) yes
N4 . C15 . 1.46(2) yes
C1 . C2 . 1.50(2) yes
C2 . C6 4_655 1.390(5) yes
C2 . C3 . 1.372(5) yes
C2 . C16 . 1.55(3) yes
C3 . C4 . 1.391(5) yes
C3 . H31 . 0.965 no
C4 . C5 . 1.405(5) yes
C5 . C5 4_655 1.391(7) yes
C5 . C6 . 1.406(4) yes
C6 . H61 . 0.950 no
C7 . H71 . 0.934 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 . 0.950 no
C11 . H111 . 0.837 no
C11 . H112 . 0.915 no
C11 . H113 . 0.950 no
C12 . H121 . 0.972 no
C12 . H122 . 0.924 no
C12 . H123 . 0.997 no
C13 . H156 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H155 . 0.950 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
O2 5_655 Sr1 . O2 14_656 53.5(3) yes
O2 5_655 Sr1 . O6 . 96.46(19) yes
O2 14_656 Sr1 . O6 . 133.80(15) yes
O2 5_655 Sr1 . O2 . 118.2(3) yes
O2 14_656 Sr1 . O2 . 146.7(2) yes
O6 . Sr1 . O2 . 21.71(13) yes
O2 5_655 Sr1 . O1 . 102.12(13) yes
O2 14_656 Sr1 . O1 . 153.68(14) yes
O6 . Sr1 . O1 . 49.12(11) yes
O2 . Sr1 . O1 . 48.76(11) yes
O2 5_655 Sr1 . O4 . 82.72(15) yes
O2 14_656 Sr1 . O4 . 89.08(16) yes
O6 . Sr1 . O4 . 124.65(13) yes
O2 . Sr1 . O4 . 123.44(14) yes
O1 . Sr1 . O4 . 76.76(10) yes
O2 5_655 Sr1 . O6 14_656 71.95(17) yes
O2 14_656 Sr1 . O6 14_656 22.91(14) yes
O6 . Sr1 . O6 14_656 126.27(17) yes
O2 . Sr1 . O6 14_656 129.84(14) yes
O1 . Sr1 . O6 14_656 172.72(11) yes
O2 5_655 Sr1 . O6 10_556 133.80(15) yes
O2 14_656 Sr1 . O6 10_556 96.46(19) yes
O6 . Sr1 . O6 10_556 80.2(2) yes
O2 . Sr1 . O6 10_556 65.87(16) yes
O1 . Sr1 . O6 10_556 109.11(11) yes
O2 5_655 Sr1 . O1 10_556 153.68(14) yes
O2 14_656 Sr1 . O1 10_556 102.12(13) yes
O6 . Sr1 . O1 10_556 109.11(11) yes
O2 . Sr1 . O1 10_556 87.52(13) yes
O1 . Sr1 . O1 10_556 99.36(11) yes
O2 5_655 Sr1 . O2 10_556 146.7(2) yes
O2 14_656 Sr1 . O2 10_556 118.2(3) yes
O6 . Sr1 . O2 10_556 65.87(16) yes
O2 . Sr1 . O2 10_556 47.7(2) yes
O1 . Sr1 . O2 10_556 87.52(13) yes
O2 5_655 Sr1 . O4 10_556 89.08(16) yes
O2 14_656 Sr1 . O4 10_556 82.72(15) yes
O6 . Sr1 . O4 10_556 136.62(13) yes
O2 . Sr1 . O4 10_556 130.57(14) yes
O1 . Sr1 . O4 10_556 87.61(10) yes
O2 5_655 Sr1 . O6 5_655 22.91(14) yes
O2 14_656 Sr1 . O6 5_655 71.95(17) yes
O6 . Sr1 . O6 5_655 73.56(19) yes
O2 . Sr1 . O6 5_655 95.27(18) yes
O1 . Sr1 . O6 5_655 87.50(12) yes
O2 5_655 Sr1 . Cl1 . 69.68(12) yes
O2 14_656 Sr1 . Cl1 . 81.50(12) yes
O6 . Sr1 . Cl1 . 53.43(10) yes
O2 . Sr1 . Cl1 . 66.49(11) yes
O1 . Sr1 . Cl1 . 100.23(8) yes
O4 . Sr1 . O6 14_656 106.16(13) yes
O4 . Sr1 . O6 10_556 136.62(13) yes
O6 14_656 Sr1 . O6 10_556 73.56(19) yes
O4 . Sr1 . O1 10_556 87.61(10) yes
O6 14_656 Sr1 . O1 10_556 87.50(12) yes
O6 10_556 Sr1 . O1 10_556 49.12(11) yes
O4 . Sr1 . O2 10_556 130.57(14) yes
O6 14_656 Sr1 . O2 10_556 95.27(18) yes
O6 10_556 Sr1 . O2 10_556 21.71(13) yes
O1 10_556 Sr1 . O2 10_556 48.76(11) yes
O4 . Sr1 . O4 10_556 14.11(17) yes
O6 14_656 Sr1 . O4 10_556 96.39(13) yes
O6 10_556 Sr1 . O4 10_556 124.65(13) yes
O1 10_556 Sr1 . O4 10_556 76.76(10) yes
O2 10_556 Sr1 . O4 10_556 123.44(14) yes
O4 . Sr1 . O6 5_655 96.39(13) yes
O6 14_656 Sr1 . O6 5_655 85.6(2) yes
O6 10_556 Sr1 . O6 5_655 126.27(17) yes
O1 10_556 Sr1 . O6 5_655 172.72(11) yes
O2 10_556 Sr1 . O6 5_655 129.84(14) yes
O4 . Sr1 . Cl1 . 151.10(10) yes
O6 14_656 Sr1 . Cl1 . 73.93(11) yes
O6 10_556 Sr1 . Cl1 . 71.91(11) yes
O1 10_556 Sr1 . Cl1 . 121.02(7) yes
O2 10_556 Sr1 . Cl1 . 77.29(11) yes
O4 10_556 Sr1 . O6 5_655 106.16(13) yes
O4 10_556 Sr1 . Cl1 . 158.42(10) yes
O6 5_655 Sr1 . Cl1 . 54.72(11) yes
Cl1 2_666 Sr2 . O3 . 131.16(9) yes
Cl1 2_666 Sr2 . O6 14_656 61.50(10) yes
O3 . Sr2 . O6 14_656 75.71(13) yes
Cl1 2_666 Sr2 . O6 2_666 61.50(10) yes
O3 . Sr2 . O6 2_666 87.89(13) yes
O6 14_656 Sr2 . O6 2_666 76.84(9) yes
Cl1 2_666 Sr2 . O6 6_566 61.50(10) yes
O3 . Sr2 . O6 6_566 151.04(13) yes
O6 14_656 Sr2 . O6 6_566 123.0(2) yes
O6 2_666 Sr2 . O6 6_566 76.84(9) yes
Cl1 2_666 Sr2 . O3 5_655 131.16(9) yes
O3 . Sr2 . O3 5_655 64.33(10) yes
O6 14_656 Sr2 . O3 5_655 131.67(13) yes
O6 2_666 Sr2 . O3 5_655 75.71(13) yes
O6 6_566 Sr2 . O3 5_655 87.89(13) yes
Cl1 2_666 Sr2 . O3 9_665 131.16(9) yes
O3 . Sr2 . O3 9_665 97.67(18) yes
O6 14_656 Sr2 . O3 9_665 151.04(13) yes
O6 2_666 Sr2 . O3 9_665 131.67(13) yes
O6 6_566 Sr2 . O3 9_665 75.71(13) yes
Cl1 2_666 Sr2 . O3 13_565 131.16(9) yes
O3 . Sr2 . O3 13_565 64.33(10) yes
O6 14_656 Sr2 . O3 13_565 87.89(13) yes
O6 2_666 Sr2 . O3 13_565 151.04(13) yes
O6 6_566 Sr2 . O3 13_565 131.67(13) yes
Cl1 2_666 Sr2 . O6 10_556 61.50(10) yes
O3 . Sr2 . O6 10_556 131.67(13) yes
O6 14_656 Sr2 . O6 10_556 76.84(9) yes
O6 2_666 Sr2 . O6 10_556 123.0(2) yes
O6 6_566 Sr2 . O6 10_556 76.84(9) yes
O3 5_655 Sr2 . O3 9_665 64.33(10) yes
O3 5_655 Sr2 . O3 13_565 97.67(18) yes
O3 9_665 Sr2 . O3 13_565 64.33(10) yes
O3 5_655 Sr2 . O6 10_556 151.04(13) yes
O3 9_665 Sr2 . O6 10_556 87.89(13) yes
O3 13_565 Sr2 . O6 10_556 75.71(13) yes
Sr2 2_666 Cl1 . Sr1 . 102.80(6) yes
Sr2 2_666 Cl1 . Sr1 5_655 102.80(6) yes
Sr1 . Cl1 . Sr1 5_655 87.19(3) yes
Sr2 2_666 Cl1 . Sr1 2_666 102.80(6) yes
Sr1 . Cl1 . Sr1 2_666 154.41(13) yes
Sr1 5_655 Cl1 . Sr1 2_666 87.19(3) yes
Sr2 2_666 Cl1 . Sr1 6_566 102.80(6) yes
Sr1 . Cl1 . Sr1 6_566 87.19(3) yes
Sr1 5_655 Cl1 . Sr1 6_566 154.41(13) yes
Sr1 2_666 Cl1 . Sr1 6_566 87.19(3) yes
C1 . O1 . C16 . 16.2(15) yes
C1 . O1 . Sr1 . 97.9(12) yes
C16 . O1 . Sr1 . 96.8(13) yes
Sr1 6_566 O2 . C16 . 160.1(11) yes
Sr1 6_566 O2 . Sr1 . 107.92(17) yes
C16 . O2 . Sr1 . 90.5(12) yes
C7 . O3 . Sr2 . 165.7(4) yes
C10 . O4 . Sr1 . 147.2(4) yes
C1 . O6 . Sr1 . 89.2(9) yes
C1 . O6 . Sr1 6_566 127.8(11) yes
Sr1 . O6 . Sr1 6_566 95.89(15) yes
C1 . O6 . Sr2 2_666 125.1(10) yes
Sr1 . O6 . Sr2 2_666 100.97(14) yes
Sr1 6_566 O6 . Sr2 2_666 104.91(16) yes
C4 . N1 . H11 . 134.5 no
C4 . N1 . H12 . 115.2 no
H11 . N1 . H12 . 109.9 no
C7 . N2 . C8 . 120.1(5) yes
C7 . N2 . C9 . 121.1(5) yes
C8 . N2 . C9 . 118.7(5) yes
C10 . N3 . C11 . 121.2(7) yes
C10 . N3 . C12 . 121.3(7) yes
C11 . N3 . C12 . 117.5(6) yes
C13 . N4 . C14 . 119.5(15) yes
C13 . N4 . C15 . 119.4(15) yes
C14 . N4 . C15 . 120.9(14) yes
O1 . C1 . O6 . 120.7(18) yes
O1 . C1 . C2 . 113.7(18) yes
O6 . C1 . C2 . 125.6(17) yes
C1 . C2 . C6 4_655 115.1(9) yes
C1 . C2 . C3 . 123.2(10) yes
C6 4_655 C2 . C3 . 121.2(3) yes
C1 . C2 . C16 . 14.6(10) yes
C6 4_655 C2 . C16 . 123.9(10) yes
C3 . C2 . C16 . 114.7(9) yes
C2 . C3 . C4 . 120.6(3) yes
C2 . C3 . H31 . 120.5 no
C4 . C3 . H31 . 118.9 no
N1 . C4 . C3 . 119.0(3) yes
N1 . C4 . C5 . 121.2(3) yes
C3 . C4 . C5 . 119.8(3) yes
C4 . C5 . C5 4_655 118.6(4) yes
C4 . C5 . C6 . 119.6(3) yes
C5 4_655 C5 . C6 . 121.3(4) yes
C5 . C6 . C2 4_655 118.0(3) yes
C5 . C6 . H61 . 120.9 no
C2 4_655 C6 . H61 . 121.1 no
N2 . C7 . O3 . 142.6(5) yes
N2 . C7 . H71 . 109.1 no
O3 . C7 . H71 . 108.2 no
N2 . C8 . H81 . 109.4 no
N2 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 109.5 no
N2 . C8 . H83 . 109.3 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
N2 . C9 . H91 . 109.4 no
N2 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.5 no
N2 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
N3 . C10 . O4 . 127.6(7) yes
N3 . C10 . H101 . 115.8 no
O4 . C10 . H101 . 116.6 no
N3 . C11 . H111 . 113.6 no
N3 . C11 . H112 . 126.2 no
H111 . C11 . H112 . 97.8 no
N3 . C11 . H113 . 112.4 no
H111 . C11 . H113 . 110.0 no
H112 . C11 . H113 . 94.5 no
N3 . C12 . H121 . 109.0 no
N3 . C12 . H122 . 119.2 no
H121 . C12 . H122 . 109.8 no
N3 . C12 . H123 . 106.1 no
H121 . C12 . H123 . 104.0 no
H122 . C12 . H123 . 107.6 no
N4 . C13 . O5 . 120.3(17) yes
N4 . C13 . H156 . 119.2 no
O5 . C13 . H156 . 120.5 no
N4 . C14 . H141 . 109.8 no
N4 . C14 . H142 . 110.0 no
H141 . C14 . H142 . 109.5 no
N4 . C14 . H143 . 108.6 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
N4 . C15 . H151 . 110.5 no
N4 . C15 . H152 . 109.3 no
H151 . C15 . H152 . 109.5 no
N4 . C15 . H155 . 108.6 no
H151 . C15 . H155 . 109.5 no
H152 . C15 . H155 . 109.5 no
C2 . C16 . O2 . 115.1(19) yes
C2 . C16 . O1 . 121(2) yes
O2 . C16 . O1 . 124(2) yes
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
N1 . H11 . O1 16_645 166 0.82 2.14 2.943(14) yes
C6 . H61 . O1 16_645 162 0.95 2.57 3.487(14) yes
C7 . H71 . N1 3_455 160 0.93 2.43 3.320(14) yes
O5 2_666 H81 . N2 . 157 0.95 2.00 2.901(14) yes
C8 . H81 . O5 9_666 133 0.95 1.90 2.633(14) yes
C8 . H81 . N3 11_665 131 0.95 2.59 3.288(14) yes
O5 2_666 H81 . C9 . 163 0.95 2.52 3.437(14) yes
C8 . H81 . C10 11_665 138 0.95 2.02 2.791(14) yes
C8 . H82 . C14 2_666 152 0.95 1.46 2.344(14) yes
C9 . H91 . N3 4_666 171 0.95 2.41 3.354(14) yes
C9 . H91 . N3 11_665 147 0.95 1.56 2.410(14) yes
C9 . H91 . C10 11_665 135 0.95 2.27 3.016(14) yes
C9 . H91 . C11 4_666 140 0.95 2.41 3.193(14) yes
C12 11_665 H91 . C8 . 134 0.82 2.51 3.133(14) yes
C9 . H92 . C7 13_565 121 0.95 2.43 3.036(14) yes
C10 . H101 . C8 11_664 132 0.95 2.06 2.791(14) yes
C11 . H111 . C9 4_666 129 0.84 2.60 3.193(14) yes
C11 . H111 . C12 10_556 129 0.84 1.39 2.028(14) yes
N3 10_556 H111 . C14 15_565 167 1.19 1.70 2.875(14) yes
C11 . H112 . N4 15_565 137 0.92 2.56 3.293(14) yes
C11 10_556 H112 . N4 15_565 142 1.07 2.56 3.470(14) yes
C11 10_556 H112 . C14 15_565 127 1.07 1.79 2.587(14) yes
C11 . H113 . C2 14_656 143 0.95 2.60 3.401(14) yes
C12 . H123 . N2 11_664 123 1.00 1.78 2.473(14) yes
C14 . H141 . C3 4_655 130 0.95 2.27 2.978(14) yes
C15 . H151 . O1 4_655 165 0.95 2.42 3.350(14) yes
C15 . H152 . N4 9_655 126 0.95 2.20 2.864(14) yes
C15 . H155 . C13 2_655 124 0.95 2.07 2.715(14) yes
C15 10_555 H155 . C13 9_655 131 0.82 2.10 2.715(14) yes
C15 10_555 H155 . C15 . 133 0.82 0.95 1.628(14) yes
C13 . H156 . C15 2_655 150 0.95 1.85 2.715(14) yes
C13 . H156 . C15 9_655 132 0.95 1.64 2.385(14) yes
C13 10_555 H156 . C15 9_655 150 1.17 1.64 2.715(14) yes


# looking for ARCHIVE-HKL.CIF 

#  12768 reflections output 
#syst 
#sort 
#merge 
#list 6 
####################################################################### 
# 
# 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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2033670'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-21 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                   16.617(2)
_cell_length_b                   16.617(2)
_cell_length_c                   17.448(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4817.8(15)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y,-x,z
-y,x,-z
y+1/2,-x+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
x,y,-z
-x,-y,z
x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-y,x,z
y,-x,-z
-y+1/2,x+1/2,z+1/2
y+1/2,-x+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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ca 0.2262 0.3064 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.4370
1.3751 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C80 H80 Ca8 Cl8 N16 Na1 O16 
# Dc =      1.48 Fooo =   2214.00 Mu =      7.33 M =   2148.86
# Found Formula = C63 H79 Ca4 N13 O27 
# Dc =      1.11 FOOO =   1688.00 Mu =      2.93 M =   1610.71

_chemical_formula_sum            'C63 H79 Ca4 N13 O27'
_chemical_formula_moiety         'C63 H79 Ca4 N13 O27'
_chemical_compound_source        ?
_chemical_formula_weight         1610.71


_cell_measurement_reflns_used    314
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    130

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.210

_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    0.293

# Sheldrick geometric approximatio 0.97 0.98 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.98
_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        'USER DEFINED DATA REDUCTION'
_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      130
_diffrn_reflns_number            10153
_reflns_number_total             2356
_diffrn_reflns_av_R_equivalents  0.018
# Number of reflections without Friedels Law is 4175 
# Number of reflections with Friedels Law is 2356 
# Theoretical number of reflections is about 2288 


_diffrn_reflns_theta_min         1.692
_diffrn_reflns_theta_max         25.683
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        25.170
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -13
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   3.12
_oxford_diffrn_Wilson_scale      119.74

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

_refine_diff_density_min         -0.49
_refine_diff_density_max         0.83


# 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         1805
_refine_ls_number_restraints     29
_refine_ls_number_parameters     164
_oxford_refine_ls_R_factor_ref   0.0533
_refine_ls_wR_factor_ref         0.1092
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0016082
_refine_ls_shift/su_mean         0.0000546


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2350
_refine_ls_R_factor_all          0.0707
_refine_ls_wR_factor_all         0.1101

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1805
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_gt          0.1092

# 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: 
 6.06 7.42 3.56 
;

# 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
Ca1 Ca 0.65198(4) 0.44785(4) 0.000000(10) 0.0344 1.0000 Uani S T . . . .
O1 O 0.74231(11) 0.51491(10) 0.08902(12) 0.0441 1.0000 Uani . . . . . .
O2 O 0.62592(11) 0.57941(11) 0.08322(11) 0.0457 1.0000 Uani . . . . . .
O3 O 0.500000(10) 0.500000(10) 0.000000(10) 0.0419 1.0000 Uani S T . . . .
O4 O 0.75143(17) 0.34741(17) 0.000000(7) 0.0523 1.0000 Uani DS T . . . .
O5 O 0.500000(10) 0.500000(10) 0.1531(3) 0.0506 1.0000 Uani S T . . . .
O6 O 0.06987(18) 0.4776(4) -0.0131(6) 0.062(2) 0.2500 Uiso D . . . . .
O7 O 0.4052(7) 0.5017(7) 0.2766(7) 0.087(3) 0.2500 Uiso D . . . . .
N1 N 0.91995(15) 0.66205(16) 0.26050(17) 0.0605 1.0000 Uani . . . . . .
N2 N 0.8049(8) 0.2257(8) 0.0000 0.068(4) 0.2500 Uiso DS . . . . .
N3 N -0.0584(6) 0.4673(6) -0.0422(6) 0.059(3) 0.2500 Uiso D . . . . .
N4 N 0.3758(10) 0.5530(11) 0.3879(9) 0.120(6) 0.2500 Uiso D . . . . .
C1 C 0.69602(16) 0.57034(14) 0.10736(16) 0.0400 1.0000 Uani . . . . . .
C2 C 0.72768(16) 0.63121(14) 0.16310(17) 0.0422 1.0000 Uani . . . . . .
C3 C 0.80582(17) 0.62421(15) 0.19040(18) 0.0474 1.0000 Uani . . . . . .
C4 C 0.84023(18) 0.67993(16) 0.2410(2) 0.0534 1.0000 Uani . . . . . .
C5 C 0.70996(17) 0.75384(16) 0.23751(18) 0.0481 1.0000 Uani . . . . . .
C6 C 0.67980(18) 0.69412(15) 0.18685(18) 0.0489 1.0000 Uani . . . . . .
C7 C 0.8124(6) 0.3043(8) 0.000000(7) 0.073(6) 0.2500 Uiso DS . . . . .
C8 C 0.7257(9) 0.1862(11) 0.000000(7) 0.060(5) 0.2500 Uiso DS . . . . .
C9 C 0.8769(11) 0.1743(14) 0.000000(7) 0.084(7) 0.2500 Uiso DS . . . . .
C10 C 0.000001(10) 0.500000(10) 0.000000(10) 0.0550 1.0000 Uani DS T . . . .
C11 C -0.1396(6) 0.5022(9) -0.0446(9) 0.073(4) 0.2500 Uiso D . . . . .
C12 C -0.0366(10) 0.3973(8) -0.0893(9) 0.079(4) 0.2500 Uiso D . . . . .
C13 C 0.3601(10) 0.5005(11) 0.3339(7) 0.095(5) 0.2500 Uiso D . . . . .
C14 C 0.4401(12) 0.6136(13) 0.3834(16) 0.126(8) 0.2500 Uiso D . . . . .
C15 C 0.3237(14) 0.5554(15) 0.4559(11) 0.131(9) 0.2500 Uiso D . . . . .
H11 H 0.9493 0.6267 0.2499 0.1043 1.0000 Uiso R . . . . .
H12 H 0.9339 0.6992 0.2924 0.1043 1.0000 Uiso R . . . . .
H31 H 0.8414 0.5826 0.1772 0.0537 1.0000 Uiso R . . . . .
H54 H 0.5374 0.5237 0.1317 0.0602 0.5000 Uiso R . . . . .
H61 H 0.6264 0.6975 0.1665 0.0544 1.0000 Uiso R . . . . .
H71 H 0.8647 0.3293 0.0000 0.0818 0.2500 Uiso RS . . . . .
H81 H 0.6862 0.2267 0.0000 0.0712 0.2500 Uiso RS . . . . .
H91 H 0.9235 0.2074 0.0000 0.0782 0.2500 Uiso RS . . . . .
H101 H -0.0149 0.5433 0.0332 0.0634 0.2500 Uiso R . . . . .
H111 H -0.1378 0.5563 -0.0571 0.0890 0.2500 Uiso R . . . . .
H113 H -0.1730 0.4713 -0.0776 0.0890 0.2500 Uiso R . . . . .
H114 H -0.1608 0.4968 0.0102 0.0890 0.2500 Uiso R . . . . .
H121 H -0.0466 0.4091 -0.1417 0.0890 0.2500 Uiso R . . . . .
H122 H 0.0184 0.3831 -0.0829 0.0890 0.2500 Uiso R . . . . .
H123 H -0.0696 0.3536 -0.0736 0.0890 0.2500 Uiso R . . . . .
H131 H 0.3173 0.4628 0.3385 0.0963 0.2500 Uiso R . . . . .
H141 H 0.4672 0.6048 0.3363 0.1387 0.2500 Uiso R . . . . .
H142 H 0.4189 0.6667 0.3845 0.1387 0.2500 Uiso R . . . . .
H143 H 0.4764 0.6066 0.4249 0.1387 0.2500 Uiso R . . . . .
H151 H 0.2842 0.5143 0.4514 0.1387 0.2500 Uiso R . . . . .
H152 H 0.2979 0.6062 0.4599 0.1387 0.2500 Uiso R . . . . .
H153 H 0.3554 0.5461 0.5106 0.1387 0.2500 Uiso R . . . . .
H32 H 0.5360 0.5227 0.0238 0.0506 0.2500 Uiso R . . . . .
H93 H 0.8766 0.1413 0.0445 0.1037 0.2500 Uiso R . . . . .
H82 H 0.7202 0.1536 0.0445 0.0748 0.2500 Uiso R . . . . .
H43 H 0.7681 0.3010 0.0000 0.0634 0.5000 Uiso RS . . . . .
H44 H 0.7071 0.3504 -0.0220 0.0634 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.13786(9)
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
Ca1 . O1 9_555 2.4305(18) yes
Ca1 . O2 9_555 2.6600(19) yes
Ca1 . O2 14_565 2.2507(19) yes
Ca1 . O2 5_565 2.2507(19) yes
Ca1 . O1 . 2.4305(18) yes
Ca1 . O2 . 2.6600(19) yes
Ca1 . O3 . 2.6700(8) yes
Ca1 . O4 . 2.349(3) yes
O1 . C1 . 1.242(3) yes
O2 . C1 . 1.248(3) yes
O3 . H32 2_665 0.820 no
O3 . H32 10_665 0.820 no
O3 . H32 14_565 0.820 no
O3 . H32 5_565 0.820 no
O3 . H32 6_655 0.820 no
O3 . H32 . 0.820 no
O4 . H44 9_555 0.833 no
O4 . C7 . 1.241(5) yes
O4 . H43 . 0.819 no
O4 . H44 . 0.833 no
O5 . H54 5_565 0.824 no
O5 . H54 13_655 0.824 no
O5 . H54 10_665 0.824 no
O5 . H54 . 0.824 no
O6 . C10 . 1.2404(10) yes
O7 . C13 . 1.2501(10) yes
N1 . C4 . 1.400(4) yes
N1 . H11 . 0.786 no
N1 . H12 . 0.863 no
N2 . C7 . 1.313(5) yes
N2 . C8 . 1.4699(10) yes
N2 . C9 . 1.4701(10) yes
N3 . C10 . 1.333(10) yes
N3 . C11 . 1.4698(10) yes
N3 . C12 . 1.4700(10) yes
N4 . C13 . 1.3100(10) yes
N4 . C14 . 1.4700(10) yes
N4 . C15 . 1.4699(10) yes
C1 . C2 . 1.499(3) yes
C2 . C3 . 1.388(4) yes
C2 . C6 . 1.378(4) yes
C3 . C4 . 1.401(4) yes
C3 . H31 . 0.939 no
C4 . C5 4_665 1.431(4) yes
C5 . C5 4_665 1.406(5) yes
C5 . C6 . 1.420(4) yes
C6 . H61 . 0.957 no
C7 . H71 . 0.962 no
C8 . H82 9_555 0.950 no
C8 . H81 . 0.941 no
C8 . H82 . 0.950 no
C9 . H93 9_555 0.950 no
C9 . H91 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 9_555 0.957 no
C10 . H101 10_565 0.957 no
C10 . H101 2_565 0.957 no
C10 . H101 . 0.957 no
C11 . H111 . 0.926 no
C11 . H113 . 0.950 no
C11 . H114 . 1.023 no
C12 . H121 . 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . H131 . 0.950 no
C14 . H141 . 0.949 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 1.101 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 9_555 Ca1 . O2 9_555 51.31(6) yes
O1 9_555 Ca1 . O2 14_565 99.69(7) yes
O2 9_555 Ca1 . O2 14_565 90.47(10) yes
O1 9_555 Ca1 . O2 5_565 173.18(7) yes
O2 9_555 Ca1 . O2 5_565 135.45(8) yes
O2 14_565 Ca1 . O2 5_565 80.36(10) yes
O1 9_555 Ca1 . O1 . 79.44(10) yes
O2 9_555 Ca1 . O1 . 94.16(7) yes
O2 14_565 Ca1 . O1 . 173.18(7) yes
O2 5_565 Ca1 . O1 . 99.69(7) yes
O1 9_555 Ca1 . O2 . 94.16(7) yes
O2 9_555 Ca1 . O2 . 66.17(9) yes
O2 14_565 Ca1 . O2 . 135.45(8) yes
O2 5_565 Ca1 . O2 . 90.47(10) yes
O1 . Ca1 . O2 . 51.31(6) yes
O1 9_555 Ca1 . O3 . 115.80(5) yes
O2 9_555 Ca1 . O3 . 65.12(4) yes
O2 14_565 Ca1 . O3 . 70.73(5) yes
O2 5_565 Ca1 . O3 . 70.73(5) yes
O1 . Ca1 . O3 . 115.80(5) yes
O1 9_555 Ca1 . O4 . 83.76(7) yes
O2 9_555 Ca1 . O4 . 134.31(6) yes
O2 14_565 Ca1 . O4 . 89.43(7) yes
O2 5_565 Ca1 . O4 . 89.43(7) yes
O1 . Ca1 . O4 . 83.76(7) yes
O2 . Ca1 . O3 . 65.12(4) yes
O2 . Ca1 . O4 . 134.31(6) yes
O3 . Ca1 . O4 . 153.66(7) yes
Ca1 . O1 . C1 . 97.02(15) yes
Ca1 . O2 . Ca1 6_655 100.18(7) yes
Ca1 . O2 . C1 . 86.16(15) yes
Ca1 6_655 O2 . C1 . 142.28(19) yes
Ca1 6_655 O3 . Ca1 . 90.000(5) yes
Ca1 6_655 O3 . Ca1 2_665 90.000(16) yes
Ca1 . O3 . Ca1 2_665 179.996 yes
Ca1 6_655 O3 . Ca1 5_565 179.996 yes
Ca1 . O3 . Ca1 5_565 90.000(16) yes
Ca1 2_665 O3 . Ca1 5_565 90.000(5) yes
Ca1 6_655 O3 . H32 2_665 132.2 no
Ca1 . O3 . H32 2_665 122.7 no
Ca1 2_665 O3 . H32 2_665 57.3 no
Ca1 5_565 O3 . H32 2_665 47.8 no
Ca1 6_655 O3 . H32 10_665 132.2 no
Ca1 . O3 . H32 10_665 122.7 no
Ca1 2_665 O3 . H32 10_665 57.3 no
Ca1 5_565 O3 . H32 10_665 47.8 no
H32 2_665 O3 . H32 10_665 60.9 no
Ca1 6_655 O3 . H32 14_565 122.7 no
Ca1 . O3 . H32 14_565 47.8 no
Ca1 2_665 O3 . H32 14_565 132.2 no
Ca1 5_565 O3 . H32 14_565 57.3 no
H32 2_665 O3 . H32 14_565 75.1 no
Ca1 6_655 O3 . H32 5_565 122.7 no
Ca1 . O3 . H32 5_565 47.8 no
Ca1 2_665 O3 . H32 5_565 132.2 no
Ca1 5_565 O3 . H32 5_565 57.3 no
H32 2_665 O3 . H32 5_565 104.9 no
Ca1 6_655 O3 . H32 6_655 57.3 no
Ca1 . O3 . H32 6_655 132.2 no
Ca1 2_665 O3 . H32 6_655 47.8 no
Ca1 5_565 O3 . H32 6_655 122.7 no
H32 2_665 O3 . H32 6_655 75.1 no
Ca1 6_655 O3 . H32 . 47.8 no
Ca1 . O3 . H32 . 57.3 no
Ca1 2_665 O3 . H32 . 122.7 no
Ca1 5_565 O3 . H32 . 132.2 no
H32 2_665 O3 . H32 . 180.0 no
H32 10_665 O3 . H32 14_565 104.9 no
H32 10_665 O3 . H32 5_565 75.1 no
H32 14_565 O3 . H32 5_565 60.9 no
H32 10_665 O3 . H32 6_655 104.9 no
H32 14_565 O3 . H32 6_655 119.1 no
H32 5_565 O3 . H32 6_655 180.0 no
H32 10_665 O3 . H32 . 119.1 no
H32 14_565 O3 . H32 . 104.9 no
H32 5_565 O3 . H32 . 75.1 no
H32 6_655 O3 . H32 . 104.9 no
Ca1 . O4 . H44 9_555 48.4 no
Ca1 . O4 . C7 . 170.0(7) yes
H44 9_555 O4 . C7 . 139.2 no
Ca1 . O4 . H43 . 155.1 no
H44 9_555 O4 . H43 . 110.8 no
C7 . O4 . H43 . 35.0 no
Ca1 . O4 . H44 . 48.4 no
H44 9_555 O4 . H44 . 55.0 no
C7 . O4 . H44 . 139.2 no
H43 . O4 . H44 . 110.8 no
H54 5_565 O5 . H54 13_655 126.3 no
H54 5_565 O5 . H54 10_665 78.2 no
H54 13_655 O5 . H54 10_665 78.2 no
H54 5_565 O5 . H54 . 78.2 no
H54 13_655 O5 . H54 . 78.2 no
H54 10_665 O5 . H54 . 126.3 no
C4 . N1 . H11 . 133.6 no
C4 . N1 . H12 . 105.0 no
H11 . N1 . H12 . 121.3 no
C7 . N2 . C8 . 122.0(14) yes
C7 . N2 . C9 . 120.0(14) yes
C8 . N2 . C9 . 118.0(16) yes
C10 . N3 . C11 . 121.5(9) yes
C10 . N3 . C12 . 116.9(9) yes
C11 . N3 . C12 . 121.5(11) yes
C13 . N4 . C14 . 124.3(17) yes
C13 . N4 . C15 . 118.7(15) yes
C14 . N4 . C15 . 116.9(18) yes
O2 . C1 . O1 . 125.5(2) yes
O2 . C1 . C2 . 117.7(2) yes
O1 . C1 . C2 . 116.8(2) yes
C1 . C2 . C3 . 119.6(2) yes
C1 . C2 . C6 . 120.3(2) yes
C3 . C2 . C6 . 120.0(2) yes
C2 . C3 . C4 . 122.9(2) yes
C2 . C3 . H31 . 124.5 no
C4 . C3 . H31 . 112.6 no
C5 4_665 C4 . C3 . 115.8(2) yes
C5 4_665 C4 . N1 . 130.6(2) yes
C3 . C4 . N1 . 113.5(2) yes
C4 4_665 C5 . C5 4_665 122.7(3) yes
C4 4_665 C5 . C6 . 119.7(2) yes
C5 4_665 C5 . C6 . 117.6(3) yes
C5 . C6 . C2 . 120.9(2) yes
C5 . C6 . H61 . 121.2 no
C2 . C6 . H61 . 117.9 no
N2 . C7 . O4 . 119.8(13) yes
N2 . C7 . H71 . 121.0 no
O4 . C7 . H71 . 119.2 no
N2 . C8 . H82 9_555 109.9 no
N2 . C8 . H81 . 107.8 no
H82 9_555 C8 . H81 . 109.8 no
N2 . C8 . H82 . 109.9 no
H82 9_555 C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.8 no
N2 . C9 . H93 9_555 109.3 no
N2 . C9 . H91 . 109.1 no
H93 9_555 C9 . H91 . 109.8 no
N2 . C9 . H93 . 109.3 no
H93 9_555 C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.8 no
H101 9_555 C10 . H101 10_565 180.0 no
H101 9_555 C10 . H101 2_565 105.4 no
H101 10_565 C10 . H101 2_565 74.6 no
H101 9_555 C10 . N3 9_555 117.0 no
H101 10_565 C10 . N3 9_555 63.0 no
H101 2_565 C10 . N3 9_555 102.5 no
H101 9_555 C10 . N3 . 77.5 no
H101 10_565 C10 . N3 . 102.5 no
H101 2_565 C10 . N3 . 63.0 no
N3 9_555 C10 . N3 . 67.0(9) yes
H101 9_555 C10 . N3 2_565 102.5 no
H101 10_565 C10 . N3 2_565 77.5 no
H101 2_565 C10 . N3 2_565 117.0 no
N3 9_555 C10 . N3 2_565 113.0(9) yes
N3 . C10 . N3 2_565 179.991 yes
H101 9_555 C10 . N3 10_565 63.0 no
H101 10_565 C10 . N3 10_565 117.0 no
H101 2_565 C10 . N3 10_565 77.5 no
N3 9_555 C10 . N3 10_565 179.991 yes
N3 . C10 . N3 10_565 113.0(9) yes
H101 9_555 C10 . O6 2_565 69.2 no
H101 10_565 C10 . O6 2_565 110.8 no
H101 2_565 C10 . O6 2_565 125.4 no
N3 9_555 C10 . O6 2_565 48.7(5) yes
N3 . C10 . O6 2_565 62.8(5) yes
H101 9_555 C10 . O6 10_565 54.6 no
H101 10_565 C10 . O6 10_565 125.4 no
H101 2_565 C10 . O6 10_565 110.8 no
N3 9_555 C10 . O6 10_565 62.8(5) yes
N3 . C10 . O6 10_565 48.7(5) yes
H101 9_555 C10 . O6 9_555 125.4 no
H101 10_565 C10 . O6 9_555 54.6 no
H101 2_565 C10 . O6 9_555 69.2 no
N3 9_555 C10 . O6 9_555 117.2(5) yes
N3 . C10 . O6 9_555 131.3(5) yes
H101 9_555 C10 . O6 . 110.8 no
H101 10_565 C10 . O6 . 69.2 no
H101 2_565 C10 . O6 . 54.6 no
N3 9_555 C10 . O6 . 131.3(5) yes
N3 . C10 . O6 . 117.2(5) yes
H101 9_555 C10 . H101 . 74.6 no
H101 10_565 C10 . H101 . 105.4 no
H101 2_565 C10 . H101 . 180.0 no
N3 9_555 C10 . H101 . 77.5 no
N3 . C10 . H101 . 117.0 no
N3 2_565 C10 . N3 10_565 67.0(9) yes
N3 2_565 C10 . O6 2_565 117.2(5) yes
N3 10_565 C10 . O6 2_565 131.3(5) yes
N3 2_565 C10 . O6 10_565 131.3(5) yes
N3 10_565 C10 . O6 10_565 117.2(5) yes
O6 2_565 C10 . O6 10_565 21.3(10) yes
N3 2_565 C10 . O6 9_555 48.7(5) yes
N3 10_565 C10 . O6 9_555 62.8(5) yes
O6 2_565 C10 . O6 9_555 158.7(10) yes
O6 10_565 C10 . O6 9_555 179.991 yes
N3 2_565 C10 . O6 . 62.8(5) yes
N3 10_565 C10 . O6 . 48.7(5) yes
O6 2_565 C10 . O6 . 179.991 yes
O6 10_565 C10 . O6 . 158.7(10) yes
O6 9_555 C10 . O6 . 21.3(10) yes
N3 2_565 C10 . H101 . 63.0 no
N3 10_565 C10 . H101 . 102.5 no
O6 2_565 C10 . H101 . 54.6 no
O6 10_565 C10 . H101 . 69.2 no
O6 9_555 C10 . H101 . 110.8 no
O6 . C10 . H101 . 125.4 no
N3 . C11 . H111 . 111.1 no
N3 . C11 . H113 . 110.0 no
H111 . C11 . H113 . 113.5 no
N3 . C11 . H114 . 104.8 no
H111 . C11 . H114 . 108.5 no
H113 . C11 . H114 . 108.6 no
N3 . C12 . H121 . 109.3 no
N3 . C12 . H122 . 111.5 no
H121 . C12 . H122 . 109.5 no
N3 . C12 . H123 . 107.5 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
N4 . C13 . O7 . 116.4(15) yes
N4 . C13 . H131 . 121.8 no
O7 . C13 . H131 . 121.8 no
N4 . C14 . H141 . 106.6 no
N4 . C14 . H142 . 111.5 no
H141 . C14 . H142 . 109.6 no
N4 . C14 . H143 . 109.8 no
H141 . C14 . H143 . 109.9 no
H142 . C14 . H143 . 109.5 no
N4 . C15 . H151 . 108.7 no
N4 . C15 . H152 . 110.5 no
H151 . C15 . H152 . 109.5 no
N4 . C15 . H153 . 114.5 no
H151 . C15 . H153 . 107.5 no
H152 . C15 . H153 . 106.0 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
O5 . H54 . O2 . 179 0.82 1.93 2.758(13) yes
C7 . H71 . C12 1_655 141 0.96 2.53 3.333(13) yes
C7 . H71 . C12 9_655 141 0.96 2.53 3.333(13) yes
C9 . H91 . C15 7_554 129 0.95 2.38 3.064(13) yes
C9 . H91 . C15 16_555 129 0.95 2.38 3.064(13) yes
O6 2_565 H101 . N3 2_565 149 1.04 1.24 2.197(13) yes
O6 2_565 H101 . C12 2_565 150 1.04 1.63 2.584(13) yes
C10 . H101 . C12 2_565 133 0.96 1.63 2.390(13) yes
C11 . H114 . O1 1_455 148 1.02 2.14 3.055(13) yes
C11 9_555 H114 . O1 9_455 161 0.70 2.38 3.055(13) yes
C11 9_555 H114 . C11 . 128 0.70 1.02 1.557(13) yes
C12 . H121 . N1 15_544 142 0.95 2.57 3.370(13) yes
C12 . H123 . C7 1_455 149 0.95 2.48 3.333(13) yes
O7 5_565 H141 . N4 . 135 1.20 1.96 2.937(13) yes
C13 5_565 H141 . O7 . 147 0.81 2.25 2.964(13) yes
C13 5_565 H141 . N4 . 151 0.81 1.96 2.695(13) yes
C13 5_565 H141 . C13 . 176 0.81 2.49 3.288(13) yes
C14 . H141 . O7 5_565 179 0.95 1.20 2.148(13) yes
C14 . H143 . C15 5_565 127 0.95 1.83 2.521(13) yes
C15 . H152 . N2 3_455 147 0.95 2.11 2.949(13) yes
C15 . H152 . C8 3_455 157 0.95 1.92 2.822(13) yes
C15 . H153 . N4 9_556 159 1.10 1.81 2.860(13) yes
C15 . H153 . C14 9_556 145 1.10 2.58 3.541(13) yes
C15 9_556 H153 . N4 . 144 0.80 2.17 2.860(13) yes
O3 . H32 . O2 . 180 0.82 2.05 2.869(13) yes
C9 . H93 . N4 11_545 164 0.95 1.88 2.809(13) yes
C9 . H93 . C14 11_545 139 0.95 1.71 2.502(13) yes
O4 . H43 . N2 . 174 0.82 1.39 2.209(13) yes
O4 . H43 . C8 . 140 0.82 2.03 2.713(13) yes
O4 . H44 . O2 14_565 174 0.83 2.41 3.237(13) yes


####################################################################### 
# 
# 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_I_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2033668'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-21 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                   22.746(8)
_cell_length_b                   8.433(3)
_cell_length_c                   22.517(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.288(5)
_cell_angle_gamma                90
_cell_volume                     3803(2)

_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'
Ba -0.3244 2.2819 20.3361 3.2160 19.2970 0.2756 10.8880 20.2073 2.6959 167.2020
2.7731 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
La -0.2871 2.4523 20.5780 2.9482 19.5990 0.2445 11.3727 18.7726 3.2872 133.1240
2.1468 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C40 H20 Ba2 La0.50 N4 O8 
# Dc =      1.80 Fooo =   1970.00 Mu =     26.62 M =   1028.75
# Found Formula = C36 H42 Ba2 N6 O12 
# Dc =      1.79 FOOO =   2032.00 Mu =     21.29 M =   1025.44

_chemical_formula_sum            'C36 H42 Ba2 N6 O12'
_chemical_formula_moiety         'C36 H42 Ba2 N6 O12'
_chemical_compound_source        ?
_chemical_formula_weight         1025.44


_cell_measurement_reflns_used    377
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    130

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    2.129

# Sheldrick geometric approximatio 0.67 0.84 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.84
_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      130
_diffrn_reflns_number            34774
_reflns_number_total             7334
_diffrn_reflns_av_R_equivalents  0.014
# Number of reflections without Friedels Law is 7336 
# Number of reflections with Friedels Law is 7334 
# Theoretical number of reflections is about 7439 


_diffrn_reflns_theta_min         1.017
_diffrn_reflns_theta_max         25.953
_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        25.174
_diffrn_measured_fraction_theta_full 0.994


_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -27
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   2.17
_oxford_diffrn_Wilson_scale      215.23

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

_refine_diff_density_min         -2.31
_refine_diff_density_max         2.68


# 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         6722
_refine_ls_number_restraints     0
_refine_ls_number_parameters     505
_oxford_refine_ls_R_factor_ref   0.0638
_refine_ls_wR_factor_ref         0.1075
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0011444
_refine_ls_shift/su_mean         0.0000245


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7304
_refine_ls_R_factor_all          0.0685
_refine_ls_wR_factor_all         0.1076

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6722
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_gt          0.1075

# 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: 
 4.58 4.80 2.40 
;

# 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
Ba1 Ba 0.50517(2) 0.55545(5) 0.72941(2) 0.0272 1.0000 Uani . . . . . .
Ba2 Ba -0.00799(2) 0.48353(5) 0.72561(2) 0.0295 1.0000 Uani . . . . . .
O1 O 0.3750(3) 0.9281(7) 0.7517(3) 0.0446 1.0000 Uani . . . . . .
O2 O 0.4436(3) 0.7362(7) 0.7800(3) 0.0392 1.0000 Uani . . . . . .
O3 O 0.0849(2) 0.2629(6) 0.7875(3) 0.0333 1.0000 Uani . . . . . .
O4 O 0.1301(3) 0.0414(7) 0.7778(3) 0.0456 1.0000 Uani . . . . . .
O5 O 0.9321(3) 0.3250(6) 1.1691(2) 0.0349 1.0000 Uani . . . . . .
O6 O 0.9060(3) 0.1221(6) 1.1014(3) 0.0415 1.0000 Uani . . . . . .
O7 O 0.6235(3) 1.0050(7) 0.8686(3) 0.0519 1.0000 Uani . . . . . .
O8 O 0.5895(2) 0.7998(6) 0.8053(2) 0.0288 1.0000 Uani . . . . . .
O9 O 0.5392(3) 0.3578(7) 0.8420(3) 0.0464 1.0000 Uani . . . . . .
O10 O 0.5187(3) 0.5752(8) 0.6117(3) 0.0529 1.0000 Uani . . . . . .
O11 O 0.0571(3) 0.4399(7) 0.6473(3) 0.0461 1.0000 Uani . . . . . .
O12 O 0.0305(3) 0.7685(7) 0.6871(3) 0.0475 1.0000 Uani . . . . . .
N1 N 0.2135(4) 0.7621(10) 0.8341(4) 0.0490 1.0000 Uani . . . . . .
N2 N 0.7169(4) 0.2970(9) 0.8831(4) 0.0508 1.0000 Uani . . . . . .
N3 N 0.5874(4) 0.4455(9) 0.9474(4) 0.0485 1.0000 Uani . . . . . .
N4 N 0.5905(4) 0.5335(9) 0.5738(4) 0.0446 1.0000 Uani . . . . . .
N5 N 0.0871(4) 0.3737(9) 0.5672(4) 0.0503 1.0000 Uani . . . . . .
N6 N 0.0819(4) 0.8842(10) 0.6337(4) 0.0508 1.0000 Uani . . . . . .
C1 C 0.3932(4) 0.7977(9) 0.7758(4) 0.0368 1.0000 Uani . . . . . .
C2 C 0.3425(4) 0.7016(9) 0.7853(4) 0.0354 1.0000 Uani . . . . . .
C3 C 0.2963(4) 0.7774(10) 0.7988(4) 0.0370 1.0000 Uani . . . . . .
C4 C 0.2513(4) 0.6904(10) 0.8089(4) 0.0373 1.0000 Uani . . . . . .
C5 C 0.2448(4) 0.5267(9) 0.7979(4) 0.0354 1.0000 Uani . . . . . .
C6 C 0.1948(4) 0.4328(9) 0.7993(4) 0.0364 1.0000 Uani . . . . . .
C7 C 0.1865(4) 0.2787(10) 0.7851(4) 0.0385 1.0000 Uani . . . . . .
C8 C 0.2329(4) 0.2065(10) 0.7704(5) 0.0438 1.0000 Uani . . . . . .
C9 C 0.2832(4) 0.2882(10) 0.7655(5) 0.0410 1.0000 Uani . . . . . .
C10 C 0.2904(4) 0.4531(9) 0.7811(4) 0.0364 1.0000 Uani . . . . . .
C11 C 0.3417(4) 0.5415(9) 0.7788(4) 0.0361 1.0000 Uani . . . . . .
C12 C 0.1305(4) 0.1882(9) 0.7824(4) 0.0358 1.0000 Uani . . . . . .
C13 C 0.8997(4) 0.2651(9) 1.1115(4) 0.0320 1.0000 Uani . . . . . .
C14 C 0.8461(4) 0.3591(9) 1.0564(4) 0.0326 1.0000 Uani . . . . . .
C15 C 0.8049(4) 0.2861(9) 0.9964(4) 0.0343 1.0000 Uani . . . . . .
C16 C 0.7572(4) 0.3714(9) 0.9437(4) 0.0356 1.0000 Uani . . . . . .
C17 C 0.7482(3) 0.5360(9) 0.9502(4) 0.0309 1.0000 Uani . . . . . .
C18 C 0.6969(4) 0.6214(9) 0.8991(4) 0.0335 1.0000 Uani . . . . . .
C19 C 0.6882(4) 0.7786(9) 0.9103(4) 0.0341 1.0000 Uani . . . . . .
C20 C 0.7298(4) 0.8487(9) 0.9693(4) 0.0349 1.0000 Uani . . . . . .
C21 C 0.7833(4) 0.7627(10) 1.0171(4) 0.0352 1.0000 Uani . . . . . .
C22 C 0.7923(4) 0.6100(9) 1.0112(4) 0.0330 1.0000 Uani . . . . . .
C23 C 0.8402(4) 0.5202(9) 1.0619(4) 0.0320 1.0000 Uani . . . . . .
C24 C 0.6284(4) 0.8643(9) 0.8577(4) 0.0377 1.0000 Uani . . . . . .
C25 C 0.5794(4) 0.3500(11) 0.9017(4) 0.0419 1.0000 Uani . . . . . .
C26 C 0.6426(5) 0.4384(12) 1.0174(5) 0.0549 1.0000 Uani . . . . . .
C27 C 0.5434(4) 0.5817(11) 0.9333(5) 0.0521 1.0000 Uani . . . . . .
C28 C 0.5653(5) 0.6264(13) 0.6039(5) 0.0539 1.0000 Uani . . . . . .
C29 C 0.6396(5) 0.5457(13) 0.5493(5) 0.0593 1.0000 Uani . . . . . .
C30 C 0.5623(5) 0.3738(11) 0.5554(5) 0.0551 1.0000 Uani . . . . . .
C31 C 0.0439(5) 0.3980(12) 0.5897(5) 0.0534 1.0000 Uani . . . . . .
C32 C 0.0663(5) 0.3290(13) 0.4974(5) 0.0607 1.0000 Uani . . . . . .
C33 C 0.1565(5) 0.4276(14) 0.6074(5) 0.0617 1.0000 Uani . . . . . .
C34 C 0.0782(5) 0.7842(11) 0.6754(5) 0.0476 1.0000 Uani . . . . . .
C35 C 0.0303(5) 1.0117(12) 0.6060(5) 0.0571 1.0000 Uani . . . . . .
C36 C 0.1384(5) 0.8977(14) 0.6212(5) 0.0634 1.0000 Uani . . . . . .
H281 H 0.5827 0.7277 0.6186 0.0649 1.0000 Uiso R . . . . .
H231 H 0.8696 0.5706 1.1021 0.0380 1.0000 Uiso R . . . . .
H151 H 0.8093 0.1776 0.9915 0.0410 1.0000 Uiso R . . . . .
H21 H 0.7144 0.1953 0.8816 0.0612 1.0000 Uiso R . . . . .
H22 H 0.6882 0.3271 0.8430 0.0610 1.0000 Uiso R . . . . .
H211 H 0.8149 0.8162 1.0561 0.0418 1.0000 Uiso R . . . . .
H201 H 0.7230 0.9539 0.9777 0.0416 1.0000 Uiso R . . . . .
H111 H 0.3748 0.4905 0.7726 0.0427 1.0000 Uiso R . . . . .
H31 H 0.2963 0.8870 0.8014 0.0439 1.0000 Uiso R . . . . .
H11 H 0.1861 0.7063 0.8422 0.0582 1.0000 Uiso R . . . . .
H12 H 0.2234 0.8581 0.8503 0.0580 1.0000 Uiso R . . . . .
H61 H 0.1651 0.4819 0.8109 0.0442 1.0000 Uiso R . . . . .
H291 H 0.6565 0.6527 0.5570 0.0891 1.0000 Uiso R . . . . .
H292 H 0.6756 0.4725 0.5739 0.0891 1.0000 Uiso R . . . . .
H293 H 0.6182 0.5214 0.5017 0.0891 1.0000 Uiso R . . . . .
H81 H 0.2299 0.0976 0.7633 0.0529 1.0000 Uiso R . . . . .
H91 H 0.3123 0.2369 0.7527 0.0487 1.0000 Uiso R . . . . .
H301 H 0.5139 0.3816 0.5337 0.0821 1.0000 Uiso R . . . . .
H302 H 0.5783 0.3100 0.5956 0.0822 1.0000 Uiso R . . . . .
H303 H 0.5756 0.3282 0.5243 0.0821 1.0000 Uiso R . . . . .
H251 H 0.6074 0.2620 0.9150 0.0499 1.0000 Uiso R . . . . .
H261 H 0.6260 0.4564 1.0489 0.0820 1.0000 Uiso R . . . . .
H262 H 0.6754 0.5185 1.0238 0.0818 1.0000 Uiso R . . . . .
H263 H 0.6632 0.3353 1.0257 0.0818 1.0000 Uiso R . . . . .
H271 H 0.5400 0.6365 0.8943 0.0779 1.0000 Uiso R . . . . .
H272 H 0.5614 0.6519 0.9717 0.0780 1.0000 Uiso R . . . . .
H273 H 0.5002 0.5457 0.9251 0.0780 1.0000 Uiso R . . . . .
H311 H -0.0012 0.3816 0.5592 0.0638 1.0000 Uiso R . . . . .
H333 H 0.1615 0.5271 0.5894 0.0920 1.0000 Uiso R . . . . .
H331 H 0.1661 0.4418 0.6536 0.0920 1.0000 Uiso R . . . . .
H332 H 0.1862 0.3497 0.6048 0.0920 1.0000 Uiso R . . . . .
H321 H 0.0915 0.2375 0.4968 0.0909 1.0000 Uiso R . . . . .
H323 H 0.0196 0.3030 0.4751 0.0909 1.0000 Uiso R . . . . .
H322 H 0.0742 0.4159 0.4742 0.0908 1.0000 Uiso R . . . . .
H341 H 0.1145 0.7162 0.6983 0.0572 1.0000 Uiso R . . . . .
H363 H 0.1742 0.8333 0.6537 0.0949 1.0000 Uiso R . . . . .
H362 H 0.1257 0.8616 0.5762 0.0950 1.0000 Uiso R . . . . .
H361 H 0.1523 1.0071 0.6261 0.0950 1.0000 Uiso R . . . . .
H353 H -0.0081 0.9838 0.6113 0.0862 1.0000 Uiso R . . . . .
H352 H 0.0162 1.0267 0.5587 0.0860 1.0000 Uiso R . . . . .
H351 H 0.0483 1.1106 0.6291 0.0859 1.0000 Uiso R . . . . .
H181 H 0.6683 0.5725 0.8572 0.0401 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.076420(15)
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
Ba1 . O10 . 2.814(6) yes
Ba1 . O8 . 2.782(5) yes
Ba1 . O9 . 2.818(6) yes
Ba1 . O2 . 2.663(5) yes
Ba1 . O7 3_646 2.737(5) yes
Ba1 . O2 3_646 2.981(5) yes
Ba1 . O8 3_646 2.881(5) yes
Ba1 . O9 3_656 2.927(6) yes
Ba2 . O3 . 2.660(5) yes
Ba2 . O11 . 2.813(6) yes
Ba2 . O12 . 2.831(6) yes
Ba2 . O4 3_556 2.785(6) yes
Ba2 . O3 3_556 2.865(5) yes
Ba2 . O12 3_546 2.893(6) yes
Ba2 . O6 4_454 2.694(5) yes
Ba2 . O5 4_454 2.933(5) yes
Ba2 . O5 2_667 2.707(5) yes
O1 . C1 . 1.209(9) yes
O2 . C1 . 1.221(9) yes
O3 . C12 . 1.266(9) yes
O4 . C12 . 1.242(9) yes
O5 . C13 . 1.255(9) yes
O6 . C13 . 1.249(9) yes
O7 . C24 . 1.227(10) yes
O8 . C24 . 1.217(9) yes
O9 . C25 . 1.218(10) yes
O10 . C28 . 1.233(11) yes
O11 . C31 . 1.236(11) yes
O12 . C34 . 1.239(10) yes
N1 . C4 . 1.374(10) yes
N1 . H11 . 0.866 no
N1 . H12 . 0.873 no
N2 . C16 . 1.382(10) yes
N2 . H21 . 0.859 no
N2 . H22 . 0.865 no
N3 . C25 . 1.249(11) yes
N3 . C26 . 1.480(11) yes
N3 . C27 . 1.457(11) yes
N4 . C28 . 1.330(12) yes
N4 . C29 . 1.464(12) yes
N4 . C30 . 1.464(12) yes
N5 . C31 . 1.317(12) yes
N5 . C32 . 1.461(12) yes
N5 . C33 . 1.472(12) yes
N6 . C34 . 1.293(11) yes
N6 . C35 . 1.492(12) yes
N6 . C36 . 1.446(12) yes
C1 . C2 . 1.504(10) yes
C2 . C3 . 1.382(10) yes
C2 . C11 . 1.357(11) yes
C3 . C4 . 1.363(10) yes
C3 . H31 . 0.927 no
C4 . C5 . 1.398(11) yes
C5 . C6 . 1.397(10) yes
C5 . C10 . 1.407(10) yes
C6 . C7 . 1.330(11) yes
C6 . H61 . 0.930 no
C7 . C8 . 1.387(11) yes
C7 . C12 . 1.462(10) yes
C8 . C9 . 1.387(11) yes
C8 . H81 . 0.930 no
C9 . C10 . 1.424(11) yes
C9 . H91 . 0.941 no
C10 . C11 . 1.407(10) yes
C11 . H111 . 0.931 no
C13 . C14 . 1.489(10) yes
C14 . C15 . 1.373(10) yes
C14 . C23 . 1.377(11) yes
C15 . C16 . 1.372(10) yes
C15 . H151 . 0.933 no
C16 . C17 . 1.421(10) yes
C17 . C18 . 1.389(10) yes
C17 . C22 . 1.406(10) yes
C18 . C19 . 1.381(11) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.349(10) yes
C19 . C24 . 1.499(10) yes
C20 . C21 . 1.387(10) yes
C20 . H201 . 0.935 no
C21 . C22 . 1.321(11) yes
C21 . H211 . 0.945 no
C22 . C23 . 1.373(10) yes
C23 . H231 . 0.933 no
C25 . H251 . 0.930 no
C26 . H261 . 0.962 no
C26 . H262 . 0.965 no
C26 . H263 . 0.963 no
C27 . H271 . 0.962 no
C27 . H272 . 0.964 no
C27 . H273 . 0.959 no
C28 . H281 . 0.934 no
C29 . H291 . 0.963 no
C29 . H292 . 0.963 no
C29 . H293 . 0.967 no
C30 . H301 . 0.973 no
C30 . H302 . 0.965 no
C30 . H303 . 0.965 no
C31 . H311 . 0.936 no
C32 . H321 . 0.964 no
C32 . H323 . 0.961 no
C32 . H322 . 0.965 no
C33 . H333 . 0.961 no
C33 . H331 . 0.964 no
C33 . H332 . 0.963 no
C34 . H341 . 0.934 no
C35 . H353 . 0.967 no
C35 . H352 . 0.964 no
C35 . H351 . 0.965 no
C36 . H363 . 0.963 no
C36 . H362 . 0.963 no
C36 . H361 . 0.965 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
O10 . Ba1 . O8 . 100.54(17) yes
O10 . Ba1 . O9 . 140.89(17) yes
O8 . Ba1 . O9 . 94.03(16) yes
O10 . Ba1 . O2 . 133.09(19) yes
O8 . Ba1 . O2 . 70.30(15) yes
O9 . Ba1 . O2 . 85.99(17) yes
O10 . Ba1 . O7 3_646 78.58(19) yes
O8 . Ba1 . O7 3_646 140.62(17) yes
O9 . Ba1 . O7 3_646 111.49(18) yes
O2 . Ba1 . O7 3_646 81.7(2) yes
O10 . Ba1 . O2 3_646 76.45(18) yes
O8 . Ba1 . O2 3_646 122.24(15) yes
O9 . Ba1 . O2 3_646 65.13(16) yes
O2 . Ba1 . O2 3_646 148.19(14) yes
O7 3_646 Ba1 . O2 3_646 96.13(18) yes
O10 . Ba1 . O8 3_646 100.97(17) yes
O8 . Ba1 . O8 3_646 158.45(3) yes
O9 . Ba1 . O8 3_646 69.69(16) yes
O2 . Ba1 . O8 3_646 93.86(15) yes
O7 3_646 Ba1 . O8 3_646 44.68(15) yes
O10 . Ba1 . O9 3_656 66.07(18) yes
O8 . Ba1 . O9 3_656 69.51(15) yes
O9 . Ba1 . O9 3_656 152.31(14) yes
O2 . Ba1 . O9 3_656 67.77(18) yes
O7 3_646 Ba1 . O9 3_656 74.57(16) yes
O2 3_646 Ba1 . O8 3_646 64.66(14) yes
O2 3_646 Ba1 . O9 3_656 142.43(16) yes
O8 3_646 Ba1 . O9 3_656 118.95(14) yes
O3 . Ba2 . O11 . 73.36(16) yes
O3 . Ba2 . O12 . 118.05(16) yes
O11 . Ba2 . O12 . 65.67(18) yes
O3 . Ba2 . O4 3_556 132.13(16) yes
O11 . Ba2 . O4 3_556 145.12(18) yes
O12 . Ba2 . O4 3_556 106.98(17) yes
O3 . Ba2 . O3 3_556 157.46(7) yes
O11 . Ba2 . O3 3_556 121.33(16) yes
O12 . Ba2 . O3 3_556 62.12(16) yes
O4 3_556 Ba2 . O3 3_556 45.66(15) yes
O3 . Ba2 . O12 3_546 63.75(17) yes
O11 . Ba2 . O12 3_546 131.22(17) yes
O12 . Ba2 . O12 3_546 156.98(14) yes
O4 3_556 Ba2 . O12 3_546 68.48(17) yes
O3 3_556 Ba2 . O12 3_546 106.86(16) yes
O3 . Ba2 . O6 4_454 108.58(17) yes
O11 . Ba2 . O6 4_454 69.21(18) yes
O12 . Ba2 . O6 4_454 98.07(17) yes
O4 3_556 Ba2 . O6 4_454 78.78(18) yes
O3 3_556 Ba2 . O6 4_454 93.28(16) yes
O3 . Ba2 . O5 4_454 72.38(15) yes
O11 . Ba2 . O5 4_454 83.46(17) yes
O12 . Ba2 . O5 4_454 140.14(16) yes
O4 3_556 Ba2 . O5 4_454 83.78(16) yes
O3 3_556 Ba2 . O5 4_454 123.34(15) yes
O3 . Ba2 . O5 2_667 86.55(16) yes
O11 . Ba2 . O5 2_667 108.69(18) yes
O12 . Ba2 . O5 2_667 66.46(17) yes
O4 3_556 Ba2 . O5 2_667 97.64(17) yes
O3 3_556 Ba2 . O5 2_667 72.81(15) yes
O12 3_546 Ba2 . O6 4_454 102.88(17) yes
O12 3_546 Ba2 . O5 4_454 62.83(16) yes
O6 4_454 Ba2 . O5 4_454 45.31(15) yes
O12 3_546 Ba2 . O5 2_667 91.34(16) yes
O6 4_454 Ba2 . O5 2_667 162.62(16) yes
O5 4_454 Ba2 . O5 2_667 151.81(12) yes
C1 . O1 . Ba1 3_656 100.4(5) yes
C1 . O2 . Ba1 . 151.1(6) yes
C1 . O2 . Ba1 3_656 89.7(5) yes
Ba1 . O2 . Ba1 3_656 100.63(15) yes
Ba2 . O3 . C12 . 141.5(5) yes
C24 . O7 . Ba1 3_656 98.8(5) yes
C24 . O8 . Ba1 . 154.0(5) yes
C24 . O8 . Ba1 3_656 92.0(4) yes
Ba1 . O8 . Ba1 3_656 100.27(15) yes
C25 . O9 . Ba1 . 140.1(6) yes
C25 . O9 . Ba1 3_646 116.2(5) yes
Ba1 . O9 . Ba1 3_646 98.34(17) yes
C28 . O10 . Ba1 . 129.9(6) yes
C31 . O11 . Ba2 . 139.1(6) yes
C34 . O12 . Ba2 . 125.8(6) yes
C4 . N1 . H11 . 120.1 no
C4 . N1 . H12 . 119.6 no
H11 . N1 . H12 . 118.9 no
C16 . N2 . H21 . 119.6 no
C16 . N2 . H22 . 135.8 no
H21 . N2 . H22 . 104.4 no
C25 . N3 . C26 . 124.7(8) yes
C25 . N3 . C27 . 120.9(8) yes
C26 . N3 . C27 . 114.3(7) yes
C28 . N4 . C29 . 137.7(9) yes
C28 . N4 . C30 . 116.7(8) yes
C29 . N4 . C30 . 105.5(8) yes
C31 . N5 . C32 . 122.3(8) yes
C31 . N5 . C33 . 119.6(8) yes
C32 . N5 . C33 . 116.5(8) yes
C34 . N6 . C35 . 117.7(8) yes
C34 . N6 . C36 . 124.2(8) yes
C35 . N6 . C36 . 117.2(8) yes
O2 . C1 . O1 . 122.0(7) yes
O2 . C1 . C2 . 121.0(7) yes
O1 . C1 . C2 . 115.6(7) yes
C1 . C2 . C3 . 119.7(7) yes
C1 . C2 . C11 . 119.6(7) yes
C3 . C2 . C11 . 120.7(7) yes
C2 . C3 . C4 . 119.9(7) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 120.2 no
N1 . C4 . C3 . 119.9(8) yes
N1 . C4 . C5 . 118.2(7) yes
C3 . C4 . C5 . 121.8(7) yes
C4 . C5 . C6 . 125.1(7) yes
C4 . C5 . C10 . 117.0(7) yes
C6 . C5 . C10 . 117.9(7) yes
C5 . C6 . C7 . 125.0(8) yes
C5 . C6 . H61 . 117.5 no
C7 . C6 . H61 . 117.5 no
C6 . C7 . C8 . 116.7(7) yes
C6 . C7 . C12 . 122.8(7) yes
C8 . C7 . C12 . 120.5(7) yes
C7 . C8 . C9 . 123.5(8) yes
C7 . C8 . H81 . 118.3 no
C9 . C8 . H81 . 118.2 no
C8 . C9 . C10 . 117.9(8) yes
C8 . C9 . H91 . 121.5 no
C10 . C9 . H91 . 120.6 no
C9 . C10 . C5 . 119.0(7) yes
C9 . C10 . C11 . 120.5(7) yes
C5 . C10 . C11 . 120.5(7) yes
C10 . C11 . C2 . 119.5(7) yes
C10 . C11 . H111 . 120.2 no
C2 . C11 . H111 . 120.3 no
C7 . C12 . O3 . 118.2(7) yes
C7 . C12 . O4 . 119.7(7) yes
O3 . C12 . O4 . 122.0(7) yes
O5 . C13 . O6 . 121.0(7) yes
O5 . C13 . C14 . 119.7(7) yes
O6 . C13 . C14 . 118.8(7) yes
C13 . C14 . C15 . 119.3(7) yes
C13 . C14 . C23 . 121.7(7) yes
C15 . C14 . C23 . 118.8(7) yes
C14 . C15 . C16 . 120.5(7) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 119.8 no
N2 . C16 . C15 . 119.9(7) yes
N2 . C16 . C17 . 119.0(7) yes
C15 . C16 . C17 . 121.1(7) yes
C16 . C17 . C18 . 121.8(7) yes
C16 . C17 . C22 . 117.6(7) yes
C18 . C17 . C22 . 120.6(7) yes
C17 . C18 . C19 . 118.9(7) yes
C17 . C18 . H181 . 120.5 no
C19 . C18 . H181 . 120.5 no
C18 . C19 . C20 . 120.4(7) yes
C18 . C19 . C24 . 118.3(7) yes
C20 . C19 . C24 . 121.1(7) yes
C19 . C20 . C21 . 118.9(8) yes
C19 . C20 . H201 . 120.5 no
C21 . C20 . H201 . 120.6 no
C20 . C21 . C22 . 123.6(7) yes
C20 . C21 . H211 . 118.2 no
C22 . C21 . H211 . 118.2 no
C17 . C22 . C21 . 117.2(7) yes
C17 . C22 . C23 . 119.1(7) yes
C21 . C22 . C23 . 123.6(7) yes
C14 . C23 . C22 . 122.8(7) yes
C14 . C23 . H231 . 118.8 no
C22 . C23 . H231 . 118.5 no
C19 . C24 . O7 . 116.3(7) yes
C19 . C24 . O8 . 121.3(7) yes
O7 . C24 . O8 . 122.2(7) yes
N3 . C25 . O9 . 127.9(8) yes
N3 . C25 . H251 . 116.0 no
O9 . C25 . H251 . 116.1 no
N3 . C26 . H261 . 110.4 no
N3 . C26 . H262 . 109.6 no
H261 . C26 . H262 . 109.1 no
N3 . C26 . H263 . 109.4 no
H261 . C26 . H263 . 108.9 no
H262 . C26 . H263 . 109.4 no
N3 . C27 . H271 . 109.0 no
N3 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.8 no
N3 . C27 . H273 . 109.2 no
H271 . C27 . H273 . 110.2 no
H272 . C27 . H273 . 109.1 no
N4 . C28 . O10 . 118.3(10) yes
N4 . C28 . H281 . 120.4 no
O10 . C28 . H281 . 121.3 no
N4 . C29 . H291 . 108.0 no
N4 . C29 . H292 . 109.4 no
H291 . C29 . H292 . 109.8 no
N4 . C29 . H293 . 109.2 no
H291 . C29 . H293 . 110.1 no
H292 . C29 . H293 . 110.1 no
N4 . C30 . H301 . 108.7 no
N4 . C30 . H302 . 109.1 no
H301 . C30 . H302 . 110.0 no
N4 . C30 . H303 . 109.1 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 110.6 no
N5 . C31 . O11 . 126.4(9) yes
N5 . C31 . H311 . 116.9 no
O11 . C31 . H311 . 116.8 no
N5 . C32 . H321 . 109.2 no
N5 . C32 . H323 . 109.6 no
H321 . C32 . H323 . 109.1 no
N5 . C32 . H322 . 109.8 no
H321 . C32 . H322 . 109.7 no
H323 . C32 . H322 . 109.5 no
N5 . C33 . H333 . 108.5 no
N5 . C33 . H331 . 109.2 no
H333 . C33 . H331 . 109.6 no
N5 . C33 . H332 . 109.3 no
H333 . C33 . H332 . 110.2 no
H331 . C33 . H332 . 110.1 no
N6 . C34 . O12 . 126.1(9) yes
N6 . C34 . H341 . 117.2 no
O12 . C34 . H341 . 116.7 no
N6 . C35 . H353 . 110.5 no
N6 . C35 . H352 . 110.0 no
H353 . C35 . H352 . 108.8 no
N6 . C35 . H351 . 110.4 no
H353 . C35 . H351 . 108.6 no
H352 . C35 . H351 . 108.5 no
N6 . C36 . H363 . 108.5 no
N6 . C36 . H362 . 109.3 no
H363 . C36 . H362 . 110.2 no
N6 . C36 . H361 . 109.0 no
H363 . C36 . H361 . 109.8 no
H362 . C36 . H361 . 110.0 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
N2 . H21 . O7 1_545 132 0.86 2.52 3.168(13) yes
N2 . H22 . O1 3_646 173 0.86 2.11 2.965(13) yes
N1 . H11 . O5 2_667 148 0.87 2.59 3.361(13) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-6 2 3 x .
-1 1 7 x .
-11 1 9 x .
0 4 3 x .
0 4 1 x .
-2 4 2 x .
####################################################################### 
# 
# 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_I_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2033669'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-21 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                   13.028(10)
_cell_length_b                   18.865(14)
_cell_length_c                   13.910(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.925(17)
_cell_angle_gamma                90
_cell_volume                     3410(4)

_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'
Mg 0.0486 0.0363 5.4204 2.8275 2.1735 79.2611 1.2269 0.3808 2.3073 7.1937
0.8584 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C120 H120 Mg12 N24 O24 
# Dc =      1.25 Fooo =   1344.00 Mu =      1.37 M =   2574.08
# Found Formula = C120 H130 Mg8 N24 O45 
# Dc =      1.37 FOOO =   1474.00 Mu =      1.38 M =   2822.93

_chemical_formula_sum            'C120 H130 Mg8 N24 O45'
_chemical_formula_moiety         'C120 H130 Mg8 N24 O45'
_chemical_compound_source        ?
_chemical_formula_weight         2822.93


_cell_measurement_reflns_used    215
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.110
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_max          0.220

_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1474
_exptl_absorpt_coefficient_mu    0.138

# Sheldrick geometric approximatio 0.98 0.98 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  0.98
_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      120
_diffrn_reflns_number            38930
_reflns_number_total             6369
_diffrn_reflns_av_R_equivalents  0.066
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6369 
# Theoretical number of reflections is about 12932 


_diffrn_reflns_theta_min         1.567
_diffrn_reflns_theta_max         25.666
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        25.152
_diffrn_measured_fraction_theta_full 0.991


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   1.71
_oxford_diffrn_Wilson_scale      107.65

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

_refine_diff_density_min         -0.49
_refine_diff_density_max         0.41


# 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         4407
_refine_ls_number_restraints     16
_refine_ls_number_parameters     433
_oxford_refine_ls_R_factor_ref   0.0566
_refine_ls_wR_factor_ref         0.0716
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0005388
_refine_ls_shift/su_mean         0.0000493


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6342
_refine_ls_R_factor_all          0.1010
_refine_ls_wR_factor_all         0.0814

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4407
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_gt          0.0716

# 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: 
 1.92 2.20 0.875 
;

# 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
Mg1 Mg 0.68483(7) 0.74859(5) 0.32133(5) 0.0243 1.0000 Uani . . . . . .
Mg2 Mg 0.81212(7) 0.74272(5) 0.55072(5) 0.0210 1.0000 Uani . . . . . .
O1 O 0.66412(14) 0.77208(9) 0.46124(12) 0.0254 1.0000 Uani . . . . . .
O2 O 0.71446(14) 0.81785(9) 0.60053(12) 0.0253 1.0000 Uani . . . . . .
O3 O 0.75874(14) 0.65648(9) 0.34040(12) 0.0249 1.0000 Uani . . . . . .
O4 O 0.87715(14) 0.67175(9) 0.46307(12) 0.0249 1.0000 Uani . . . . . .
O5 O 0.82586(14) 0.79812(9) 0.32795(12) 0.0266 1.0000 Uani . . . . . .
O6 O 0.87823(13) 0.82558(9) 0.48172(12) 0.0256 1.0000 Uani . . . . . .
O7 O 0.62737(13) 0.67894(9) 0.72740(12) 0.0251 1.0000 Uani . . . . . .
O8 O 0.73781(14) 0.66375(9) 0.61347(12) 0.0250 1.0000 Uani . . . . . .
O9 O 0.92447(13) 0.74723(10) 0.65727(12) 0.0263 1.0000 Uani D . . . . .
O10 O 0.55095(14) 0.69341(9) 0.29953(12) 0.0264 1.0000 Uani D . . . . .
O11 O 0.3624(3) 0.7678(2) 0.2546(3) 0.0384(10) 0.5000 Uiso D . . . . .
O12 O 0.0953(2) 0.67455(15) 0.1392(2) 0.0377(7) 0.7500 Uiso D . . 2 2 .
C1 C 0.6561(2) 0.81907(14) 0.52518(19) 0.0259 1.0000 Uani . . . . . .
C2 C 0.5836(2) 0.87984(14) 0.50215(18) 0.0258 1.0000 Uani . . . . . .
C3 C 0.5014(2) 0.87297(14) 0.43557(18) 0.0251 1.0000 Uani . . . . . .
C4 C 0.4368(2) 0.93172(14) 0.41875(18) 0.0256 1.0000 Uani . . . . . .
C5 C 0.5435(2) 1.00198(14) 0.53231(18) 0.0246 1.0000 Uani . . . . . .
C6 C 0.6043(2) 0.94183(13) 0.55540(18) 0.0248 1.0000 Uani . . . . . .
C7 C 0.8418(2) 0.64341(14) 0.38417(19) 0.0249 1.0000 Uani . . . . . .
C8 C 0.9133(2) 0.58890(14) 0.34448(19) 0.0251 1.0000 Uani . . . . . .
C9 C 0.9976(2) 0.56217(14) 0.39806(19) 0.0249 1.0000 Uani . . . . . .
C10 C 1.0576(2) 0.50650(14) 0.36447(19) 0.0250 1.0000 Uani . . . . . .
C11 C 0.9489(2) 0.50883(14) 0.21390(18) 0.0254 1.0000 Uani . . . . . .
C12 C 0.8880(2) 0.56308(13) 0.25096(18) 0.0243 1.0000 Uani . . . . . .
C13 C 0.8780(2) 0.83442(14) 0.38994(18) 0.0256 1.0000 Uani . . . . . .
C14 C 0.9381(2) 0.89668(14) 0.35542(18) 0.0246 1.0000 Uani . . . . . .
C15 C 1.0160(2) 0.92784(14) 0.41549(18) 0.0253 1.0000 Uani . . . . . .
C16 C 1.0710(2) 0.98353(14) 0.38076(18) 0.0247 1.0000 Uani . . . . . .
C17 C 0.9692(2) 0.97958(14) 0.22844(18) 0.0250 1.0000 Uani . . . . . .
C18 C 0.9114(2) 0.92414(14) 0.26399(18) 0.0258 1.0000 Uani . . . . . .
C19 C 0.6586(2) 0.64898(14) 0.65171(19) 0.0255 1.0000 Uani . . . . . .
C20 C 0.5885(2) 0.59182(14) 0.60962(19) 0.0254 1.0000 Uani . . . . . .
C21 C 0.5188(2) 0.55624(14) 0.66473(18) 0.0259 1.0000 Uani . . . . . .
C22 C 0.4584(2) 0.50148(14) 0.62392(18) 0.0249 1.0000 Uani . . . . . .
C23 C 0.5349(2) 0.51921(14) 0.47229(18) 0.0246 1.0000 Uani . . . . . .
C24 C 0.5996(2) 0.57252(14) 0.51240(18) 0.0243 1.0000 Uani . . . . . .
C25 C 0.9726(5) 0.7352(3) 0.7324(5) 0.0435(16) 0.5000 Uiso D . . . 3 .
C26 C 1.1000(5) 0.8248(4) 0.7027(5) 0.0466(17) 0.5000 Uiso D . . . 3 .
C27 C 1.1092(5) 0.7511(4) 0.8554(4) 0.0448(15) 0.5000 Uiso D . . . 3 .
C28 C 0.4950(9) 0.6497(6) 0.2589(9) 0.037(3) 0.2500 Uiso D . . . 4 .
C29 C 0.3529(9) 0.6220(7) 0.3517(8) 0.038(3) 0.2500 Uiso D . . . 4 .
C30 C 0.3705(10) 0.5663(7) 0.1871(9) 0.041(3) 0.2500 Uiso D . . . 4 .
C31 C 0.3688(5) 0.7915(3) 0.1735(4) 0.0369(14) 0.5000 Uiso D . . . . .
C32 C 0.3049(5) 0.8544(4) 0.0300(5) 0.0476(17) 0.5000 Uiso D . . . . .
C33 C 0.2021(5) 0.8422(4) 0.1796(5) 0.0462(16) 0.5000 Uiso D . . . . .
C34 C 0.1478(3) 0.6371(2) 0.1958(3) 0.0360(9) 0.7500 Uiso D . . . 2 .
C35 C 0.2852(3) 0.6242(2) 0.0863(3) 0.0409(10) 0.7500 Uiso D . . 2 2 .
C36 C 0.2989(3) 0.5639(2) 0.2416(3) 0.0415(10) 0.7500 Uiso D . . 2 2 .
N1 N 0.34818(16) 0.92702(12) 0.35491(15) 0.0264 1.0000 Uani . . . . . .
N2 N 1.14390(17) 0.48386(11) 0.41946(15) 0.0250 1.0000 Uani . . . . . .
N3 N 1.15361(17) 1.01138(12) 0.43972(15) 0.0264 1.0000 Uani . . . . . .
N4 N 0.39965(17) 0.46282(12) 0.68760(16) 0.0286 1.0000 Uani . . . . . .
N5 N 1.0574(4) 0.7693(3) 0.7612(4) 0.0410(13) 0.5000 Uiso D . . . 3 .
N6 N 0.4109(8) 0.6144(5) 0.2642(7) 0.040(2) 0.2500 Uiso D . . . 4 .
N7 N 0.2949(4) 0.8289(3) 0.1290(4) 0.0399(12) 0.5000 Uiso D . . . . .
N8 N 0.2368(3) 0.60967(17) 0.1758(2) 0.0354(8) 0.7500 Uiso D . . 2 2 .
H12 H 0.3003 0.9533 0.3357 0.0351 1.0000 Uiso R . . . . .
H11 H 0.3326 0.8885 0.3261 0.0351 1.0000 Uiso R . . . . .
H21 H 1.1623 0.5022 0.4736 0.0330 1.0000 Uiso R . . . . .
H22 H 1.1944 0.4647 0.3990 0.0330 1.0000 Uiso R . . . . .
H31 H 1.1920 1.0452 0.4456 0.0345 1.0000 Uiso R . . . . .
H32 H 1.1697 0.9945 0.4953 0.0345 1.0000 Uiso R . . . . .
H42 H 0.4002 0.4715 0.7475 0.0460 1.0000 Uiso R . . . . .
H41 H 0.3626 0.4294 0.6782 0.0460 1.0000 Uiso R . . . . .
H61 H 0.6558 0.9422 0.6053 0.0311 1.0000 Uiso R . . . . .
H92 H 0.8961 0.7344 0.7058 0.0314 0.5000 Uiso R . . . 2 .
H91 H 0.9766 0.7708 0.6517 0.0314 0.5000 Uiso R . . . 2 .
H101 H 0.5400 0.6550 0.2751 0.0319 0.7500 Uiso R . . . . .
H102 H 0.4960 0.7147 0.2863 0.0319 0.7500 Uiso R . . . . .
H121 H 0.8345 0.5832 0.2126 0.0290 1.0000 Uiso R . . . . .
H151 H 1.0317 0.9101 0.4773 0.0323 1.0000 Uiso R . . . . .
H181 H 0.8583 0.9033 0.2255 0.0311 1.0000 Uiso R . . . . .
H211 H 0.5147 0.5691 0.7292 0.0371 1.0000 Uiso R . . . . .
H251 H 0.9453 0.7013 0.7769 0.0600 0.5000 Uiso R . . . 3 .
H262 H 1.0583 0.8302 0.6444 0.0584 0.5000 Uiso R . . . 3 .
H261 H 1.1679 0.8125 0.6886 0.0584 0.5000 Uiso R . . . 3 .
H263 H 1.1011 0.8682 0.7376 0.0584 0.5000 Uiso R . . . 3 .
H272 H 1.1107 0.7916 0.8961 0.0566 0.5000 Uiso R . . . 3 .
H271 H 1.0725 0.7140 0.8842 0.0566 0.5000 Uiso R . . . 3 .
H273 H 1.1776 0.7360 0.8470 0.0566 0.5000 Uiso R . . . 3 .
H281 H 0.5215 0.6430 0.1966 0.0600 0.2500 Uiso R . . . 4 .
H291 H 0.3482 0.5770 0.3822 0.0488 0.2500 Uiso R . . . 4 .
H292 H 0.2855 0.6386 0.3332 0.0488 0.2500 Uiso R . . . 4 .
H293 H 0.3865 0.6546 0.3951 0.0488 0.2500 Uiso R . . . 4 .
H301 H 0.3040 0.5815 0.1639 0.0525 0.2500 Uiso R . . . 4 .
H302 H 0.4149 0.5661 0.1355 0.0525 0.2500 Uiso R . . . 4 .
H303 H 0.3667 0.5199 0.2129 0.0525 0.2500 Uiso R . . . 4 .
H311 H 0.4298 0.7835 0.1415 0.0444 0.5000 Uiso R . . . . .
H321 H 0.3633 0.8846 0.0292 0.0618 0.5000 Uiso R . . . . .
H323 H 0.2449 0.8800 0.0084 0.0618 0.5000 Uiso R . . . . .
H322 H 0.3135 0.8151 -0.0115 0.0618 0.5000 Uiso R . . . . .
H331 H 0.2101 0.8216 0.2418 0.0579 0.5000 Uiso R . . . . .
H333 H 0.1440 0.8218 0.1447 0.0579 0.5000 Uiso R . . . . .
H332 H 0.1919 0.8919 0.1853 0.0579 0.5000 Uiso R . . . . .
H341 H 0.1232 0.6277 0.2573 0.0447 0.7500 Uiso R . . 2 2 .
H352 H 0.3493 0.6473 0.1005 0.0508 0.7500 Uiso R . . 2 2 .
H351 H 0.2415 0.6540 0.0466 0.0508 0.7500 Uiso R . . 2 2 .
H353 H 0.2963 0.5810 0.0535 0.0508 0.7500 Uiso R . . 2 2 .
H362 H 0.3103 0.5199 0.2111 0.0514 0.7500 Uiso R . . 2 2 .
H361 H 0.3632 0.5862 0.2582 0.0514 0.7500 Uiso R . . 2 2 .
H363 H 0.2638 0.5562 0.2983 0.0514 0.7500 Uiso R . . 2 2 .
H241 H 0.6474 0.5950 0.4762 0.0361 1.0000 Uiso R . . . . .
H365 H 1.0140 0.5809 0.4593 0.0282 1.0000 Uiso R . . . . .
H364 H 0.4904 0.8307 0.4013 0.0331 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10165(2)
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
Mg1 . O7 4_564 2.001(2) yes
Mg1 . O1 . 2.032(2) yes
Mg1 . O3 . 1.996(2) yes
Mg1 . O5 . 2.058(2) yes
Mg1 . O10 . 2.036(2) yes
Mg2 . O1 . 2.290(2) yes
Mg2 . O2 . 2.056(2) yes
Mg2 . O4 . 2.034(2) yes
Mg2 . O6 . 2.054(2) yes
Mg2 . O8 . 2.009(2) yes
Mg2 . O9 . 2.012(2) yes
O1 . C1 . 1.265(3) yes
O2 . C1 . 1.252(3) yes
O3 . C7 . 1.230(3) yes
O4 . C7 . 1.278(3) yes
O5 . C13 . 1.262(3) yes
O6 . C13 . 1.287(3) yes
O7 . C19 . 1.285(3) yes
O8 . C19 . 1.225(3) yes
O9 . H92 . 0.827 no
O9 . H91 . 0.820 no
O10 . C28 . 1.214(12) yes
O10 . H101 . 0.809 no
O10 . H102 . 0.830 no
O11 . C31 . 1.223(7) yes
O12 . C34 . 1.230(5) yes
C1 . C2 . 1.506(4) yes
C2 . C3 . 1.373(4) yes
C2 . C6 . 1.401(4) yes
C3 . C4 . 1.401(4) yes
C3 . H364 . 0.935 no
C4 . C5 2_676 1.438(4) yes
C4 . N1 . 1.410(3) yes
C5 . C5 2_676 1.400(5) yes
C5 . C6 . 1.408(4) yes
C6 . H61 . 0.931 no
C7 . C8 . 1.516(4) yes
C8 . C9 . 1.380(4) yes
C8 . C12 . 1.407(4) yes
C9 . C10 . 1.407(4) yes
C9 . H365 . 0.934 no
C10 . C17 3_745 1.410(4) yes
C10 . N2 . 1.384(3) yes
C11 . C16 3_745 1.408(4) yes
C11 . C17 3_745 1.403(4) yes
C11 . C12 . 1.414(4) yes
C12 . H121 . 0.930 no
C13 . C14 . 1.509(4) yes
C14 . C15 . 1.399(4) yes
C14 . C18 . 1.395(4) yes
C15 . C16 . 1.378(4) yes
C15 . H151 . 0.932 no
C16 . N3 . 1.409(3) yes
C17 . C18 . 1.399(4) yes
C18 . H181 . 0.932 no
C19 . C20 . 1.506(4) yes
C20 . C21 . 1.399(4) yes
C20 . C24 . 1.417(4) yes
C21 . C22 . 1.395(4) yes
C21 . H211 . 0.934 no
C22 . C23 2_666 1.402(4) yes
C22 . N4 . 1.412(3) yes
C23 . C23 2_666 1.429(5) yes
C23 . C24 . 1.403(4) yes
C24 . H241 . 0.929 no
C25 . N5 . 1.317(8) yes
C25 . H251 . 0.975 no
C26 . N5 . 1.459(8) yes
C26 . H262 . 0.950 no
C26 . H261 . 0.948 no
C26 . H263 . 0.951 no
C27 . N5 . 1.474(7) yes
C27 . H272 . 0.950 no
C27 . H271 . 0.951 no
C27 . H273 . 0.951 no
C28 . N6 . 1.289(14) yes
C28 . H281 . 0.963 no
C29 . N6 . 1.482(14) yes
C29 . H291 . 0.951 no
C29 . H292 . 0.951 no
C29 . H293 . 0.948 no
C30 . N6 . 1.474(14) yes
C30 . H301 . 0.948 no
C30 . H302 . 0.952 no
C30 . H303 . 0.949 no
C31 . N7 . 1.313(7) yes
C31 . H311 . 0.949 no
C32 . N7 . 1.473(8) yes
C32 . H321 . 0.950 no
C32 . H323 . 0.949 no
C32 . H322 . 0.951 no
C33 . N7 . 1.462(8) yes
C33 . H331 . 0.948 no
C33 . H333 . 0.953 no
C33 . H332 . 0.949 no
C34 . N8 . 1.317(5) yes
C34 . H341 . 0.951 no
C35 . N8 . 1.459(5) yes
C35 . H352 . 0.950 no
C35 . H351 . 0.949 no
C35 . H353 . 0.951 no
C36 . N8 . 1.461(5) yes
C36 . H362 . 0.950 no
C36 . H361 . 0.951 no
C36 . H363 . 0.950 no
N1 . H12 . 0.827 no
N1 . H11 . 0.848 no
N2 . H21 . 0.849 no
N2 . H22 . 0.819 no
N3 . H31 . 0.810 no
N3 . H32 . 0.848 no
N4 . H42 . 0.849 no
N4 . H41 . 0.799 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
O7 4_564 Mg1 . O1 . 114.09(10) yes
O7 4_564 Mg1 . O3 . 146.87(9) yes
O1 . Mg1 . O3 . 99.04(10) yes
O7 4_564 Mg1 . O5 . 90.68(11) yes
O1 . Mg1 . O5 . 91.99(10) yes
O3 . Mg1 . O5 . 88.18(11) yes
O7 4_564 Mg1 . O10 . 88.49(10) yes
O1 . Mg1 . O10 . 94.91(9) yes
O3 . Mg1 . O10 . 88.58(8) yes
O5 . Mg1 . O10 . 172.76(9) yes
O1 . Mg2 . O2 . 59.94(8) yes
O1 . Mg2 . O4 . 101.72(8) yes
O2 . Mg2 . O4 . 161.49(8) yes
O1 . Mg2 . O6 . 85.77(10) yes
O2 . Mg2 . O6 . 85.51(10) yes
O4 . Mg2 . O6 . 90.90(9) yes
O1 . Mg2 . O8 . 90.15(10) yes
O2 . Mg2 . O8 . 92.12(10) yes
O4 . Mg2 . O8 . 90.30(9) yes
O6 . Mg2 . O8 . 175.91(8) yes
O1 . Mg2 . O9 . 158.89(8) yes
O2 . Mg2 . O9 . 99.11(9) yes
O4 . Mg2 . O9 . 99.06(9) yes
O6 . Mg2 . O9 . 90.28(9) yes
O8 . Mg2 . O9 . 93.39(9) yes
Mg1 . O1 . Mg2 . 107.80(9) yes
Mg1 . O1 . C1 . 148.10(17) yes
Mg2 . O1 . C1 . 83.95(15) yes
Mg2 . O2 . C1 . 94.88(16) yes
Mg1 . O3 . C7 . 129.84(17) yes
Mg2 . O4 . C7 . 130.53(18) yes
Mg1 . O5 . C13 . 135.53(17) yes
Mg2 . O6 . C13 . 126.09(17) yes
Mg1 4_565 O7 . C19 . 135.23(18) yes
Mg2 . O8 . C19 . 143.42(18) yes
Mg2 . O9 . H92 . 104.2 no
Mg2 . O9 . H91 . 121.2 no
H92 . O9 . H91 . 131.0 no
Mg1 . O10 . C28 . 153.8(6) yes
Mg1 . O10 . H101 . 130.2 no
C28 . O10 . H101 . 27.5 no
Mg1 . O10 . H102 . 120.2 no
C28 . O10 . H102 . 75.2 no
H101 . O10 . H102 . 102.4 no
O1 . C1 . O2 . 120.0(2) yes
O1 . C1 . C2 . 117.7(2) yes
O2 . C1 . C2 . 121.9(2) yes
C1 . C2 . C3 . 121.4(2) yes
C1 . C2 . C6 . 115.3(2) yes
C3 . C2 . C6 . 123.3(3) yes
C2 . C3 . C4 . 118.0(2) yes
C2 . C3 . H364 . 120.6 no
C4 . C3 . H364 . 121.4 no
C5 2_676 C4 . C3 . 121.6(2) yes
C5 2_676 C4 . N1 . 117.7(2) yes
C3 . C4 . N1 . 120.8(2) yes
C4 2_676 C5 . C5 2_676 117.4(3) yes
C4 2_676 C5 . C6 . 120.9(2) yes
C5 2_676 C5 . C6 . 121.4(3) yes
C5 . C6 . C2 . 117.8(2) yes
C5 . C6 . H61 . 122.0 no
C2 . C6 . H61 . 120.2 no
O4 . C7 . O3 . 126.5(3) yes
O4 . C7 . C8 . 113.7(2) yes
O3 . C7 . C8 . 119.8(2) yes
C7 . C8 . C9 . 122.5(2) yes
C7 . C8 . C12 . 117.4(2) yes
C9 . C8 . C12 . 120.0(2) yes
C8 . C9 . C10 . 122.2(2) yes
C8 . C9 . H365 . 118.5 no
C10 . C9 . H365 . 119.3 no
C17 3_745 C10 . C9 . 117.7(2) yes
C17 3_745 C10 . N2 . 122.4(2) yes
C9 . C10 . N2 . 119.7(2) yes
C16 3_745 C11 . C17 3_745 119.0(2) yes
C16 3_745 C11 . C12 . 121.0(2) yes
C17 3_745 C11 . C12 . 120.0(2) yes
C11 . C12 . C8 . 119.1(2) yes
C11 . C12 . H121 . 120.3 no
C8 . C12 . H121 . 120.5 no
O6 . C13 . O5 . 124.9(2) yes
O6 . C13 . C14 . 116.8(2) yes
O5 . C13 . C14 . 118.1(2) yes
C13 . C14 . C15 . 120.6(2) yes
C13 . C14 . C18 . 118.5(2) yes
C15 . C14 . C18 . 120.9(2) yes
C14 . C15 . C16 . 119.0(2) yes
C14 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 120.7 no
C11 3_755 C16 . C15 . 121.3(2) yes
C11 3_755 C16 . N3 . 120.2(2) yes
C15 . C16 . N3 . 118.4(2) yes
C10 3_755 C17 . C11 3_755 120.9(2) yes
C10 3_755 C17 . C18 . 119.2(2) yes
C11 3_755 C17 . C18 . 119.9(2) yes
C17 . C18 . C14 . 119.5(2) yes
C17 . C18 . H181 . 120.6 no
C14 . C18 . H181 . 119.7 no
O7 . C19 . O8 . 125.4(2) yes
O7 . C19 . C20 . 114.5(2) yes
O8 . C19 . C20 . 120.1(2) yes
C19 . C20 . C21 . 122.0(2) yes
C19 . C20 . C24 . 117.1(2) yes
C21 . C20 . C24 . 120.8(2) yes
C20 . C21 . C22 . 120.1(2) yes
C20 . C21 . H211 . 118.9 no
C22 . C21 . H211 . 121.0 no
C23 2_666 C22 . C21 . 121.6(2) yes
C23 2_666 C22 . N4 . 121.8(2) yes
C21 . C22 . N4 . 116.2(2) yes
C23 2_666 C23 . C22 2_666 117.2(3) yes
C23 2_666 C23 . C24 . 122.4(3) yes
C22 2_666 C23 . C24 . 120.2(2) yes
C20 . C24 . C23 . 117.7(2) yes
C20 . C24 . H241 . 121.1 no
C23 . C24 . H241 . 121.2 no
O9 . C25 . N5 . 123.2(6) yes
O9 . C25 . H251 . 119.0 no
N5 . C25 . H251 . 117.6 no
N5 . C26 . H262 . 109.5 no
N5 . C26 . H261 . 109.7 no
H262 . C26 . H261 . 109.6 no
N5 . C26 . H263 . 109.1 no
H262 . C26 . H263 . 109.4 no
H261 . C26 . H263 . 109.6 no
N5 . C27 . H272 . 109.4 no
N5 . C27 . H271 . 109.4 no
H272 . C27 . H271 . 109.5 no
N5 . C27 . H273 . 109.7 no
H272 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.4 no
O10 . C28 . N6 . 144.1(12) yes
O10 . C28 . H281 . 105.5 no
N6 . C28 . H281 . 110.0 no
N6 . C29 . H291 . 109.4 no
N6 . C29 . H292 . 108.8 no
H291 . C29 . H292 . 109.2 no
N6 . C29 . H293 . 110.3 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.6 no
N6 . C30 . H301 . 109.5 no
N6 . C30 . H302 . 110.3 no
H301 . C30 . H302 . 109.4 no
N6 . C30 . H303 . 108.5 no
H301 . C30 . H303 . 109.7 no
H302 . C30 . H303 . 109.4 no
O11 . C31 . N7 . 122.5(6) yes
O11 . C31 . H311 . 119.1 no
N7 . C31 . H311 . 118.4 no
N7 . C32 . H321 . 109.3 no
N7 . C32 . H323 . 109.7 no
H321 . C32 . H323 . 109.5 no
N7 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 109.4 no
H323 . C32 . H322 . 109.4 no
N7 . C33 . H331 . 109.0 no
N7 . C33 . H333 . 109.8 no
H331 . C33 . H333 . 109.4 no
N7 . C33 . H332 . 109.6 no
H331 . C33 . H332 . 109.7 no
H333 . C33 . H332 . 109.3 no
O12 . C34 . N8 . 123.4(4) yes
O12 . C34 . H341 . 118.4 no
N8 . C34 . H341 . 118.3 no
N8 . C35 . H352 . 109.5 no
N8 . C35 . H351 . 109.3 no
H352 . C35 . H351 . 109.5 no
N8 . C35 . H353 . 109.7 no
H352 . C35 . H353 . 109.4 no
H351 . C35 . H353 . 109.5 no
N8 . C36 . H362 . 109.4 no
N8 . C36 . H361 . 109.4 no
H362 . C36 . H361 . 109.5 no
N8 . C36 . H363 . 109.6 no
H362 . C36 . H363 . 109.5 no
H361 . C36 . H363 . 109.4 no
C4 . N1 . H12 . 137.1 no
C4 . N1 . H11 . 120.7 no
H12 . N1 . H11 . 102.1 no
C10 . N2 . H21 . 122.3 no
C10 . N2 . H22 . 125.9 no
H21 . N2 . H22 . 107.7 no
C16 . N3 . H31 . 142.5 no
C16 . N3 . H32 . 121.5 no
H31 . N3 . H32 . 95.2 no
C22 . N4 . H42 . 123.2 no
C22 . N4 . H41 . 130.7 no
H42 . N4 . H41 . 106.1 no
C27 . N5 . C26 . 119.6(5) yes
C27 . N5 . C25 . 118.7(5) yes
C26 . N5 . C25 . 121.7(6) yes
C29 . N6 . C30 . 118.7(10) yes
C29 . N6 . C28 . 118.7(10) yes
C30 . N6 . C28 . 122.6(11) yes
C32 . N7 . C33 . 121.5(5) yes
C32 . N7 . C31 . 120.4(5) yes
C33 . N7 . C31 . 118.0(5) yes
C36 . N8 . C35 . 113.2(3) yes
C36 . N8 . C34 . 123.8(4) yes
C35 . N8 . C34 . 123.0(3) yes
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
N1 . H11 . O11 . 157 0.85 2.52 3.322(6) yes
N2 . H22 . O8 2_766 136 0.82 2.59 3.230(6) yes
N4 . H42 . N1 4_565 137 0.85 2.55 3.225(6) yes
N4 . H41 . O3 2_666 173 0.80 2.27 3.060(6) yes
O9 . H92 . O5 4_565 180 0.83 2.08 2.904(6) yes
O9 . H91 . O12 4_665 179 0.82 1.88 2.696(6) yes
O9 . H91 . C26 . 154 0.82 1.99 2.753(6) yes
O10 . H101 . N4 2_666 134 0.81 2.40 3.019(6) yes
O10 . H101 . N6 . 123 0.81 1.84 2.381(6) yes
O10 . H102 . O11 . 179 0.83 2.03 2.861(6) yes
C18 . H181 . O8 4_564 171 0.93 2.48 3.405(6) yes
C25 . H251 . O5 4_565 129 0.97 1.75 2.483(6) yes
C25 . H251 . C13 4_565 159 0.97 1.97 2.901(6) yes
C25 . H251 . C14 4_565 156 0.97 2.15 3.069(6) yes
C25 . H251 . C18 4_565 132 0.97 2.41 3.148(6) yes
C26 . H261 . C35 4_665 129 0.95 2.47 3.146(6) yes
C29 . H292 . C34 . 143 0.95 2.53 3.337(6) yes
C30 . H301 . C34 . 148 0.95 2.36 3.204(6) yes
C30 . H301 . C35 . 124 0.95 1.36 2.045(6) yes
C36 . H301 . C35 . 156 1.14 1.36 2.437(6) yes
C30 . H301 . N8 . 149 0.95 1.05 1.921(6) yes
C33 . H331 . C27 4_464 140 0.95 2.53 3.310(6) yes
C30 . H361 . C29 . 173 1.07 1.48 2.544(6) yes
C36 . H361 . C28 . 164 0.95 2.09 3.020(6) yes
N6 . H361 . C36 . 164 0.82 0.95 1.752(6) yes
N6 . H361 . N8 . 120 0.82 1.99 2.506(6) yes


####################################################################### 
# 
# 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_I_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2033667'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-21 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                   21.096(5)
_cell_length_b                   12.176(3)
_cell_length_c                   14.196(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.269(6)
_cell_angle_gamma                90
_cell_volume                     3631.1(15)

_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'
Sr -1.5307 3.2498 17.5663 1.5564 9.8184 14.0988 5.4220 0.1664 2.6694 132.3760
2.5064 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C30 H30 N6 O6 Sr3 
# Dc =      1.52 Fooo =   1656.00 Mu =     44.37 M =    833.46
# Found Formula = C33 H37 N5 O12 Sr2 
# Dc =      1.59 FOOO =   1768.00 Mu =     30.06 M =    870.92

_chemical_formula_sum            'C33 H37 N5 O12 Sr2'
_chemical_formula_moiety         'C33 H37 N5 O12 Sr2'
_chemical_compound_source        ?
_chemical_formula_weight         870.92


_cell_measurement_reflns_used    209
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    130

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.190

_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    3.006

# Sheldrick geometric approximatio 0.62 0.81 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.81
_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      130
_diffrn_reflns_number            59753
_reflns_number_total             6693
_diffrn_reflns_av_R_equivalents  0.052
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6693 
# Theoretical number of reflections is about 13606 


_diffrn_reflns_theta_min         0.969
_diffrn_reflns_theta_max         25.587
_diffrn_measured_fraction_theta_max 0.979

_diffrn_reflns_theta_full        25.076
_diffrn_measured_fraction_theta_full 0.986


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -25
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   2.78
_oxford_diffrn_Wilson_scale      177.79

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

_refine_diff_density_min         -0.97
_refine_diff_density_max         0.96


# 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         4951
_refine_ls_number_restraints     55
_refine_ls_number_parameters     482
_oxford_refine_ls_R_factor_ref   0.0564
_refine_ls_wR_factor_ref         0.0873
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0004891
_refine_ls_shift/su_mean         0.0000160


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6656
_refine_ls_R_factor_all          0.0880
_refine_ls_wR_factor_all         0.0931

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4951
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_gt          0.0873

# 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: 
 3.13 3.27 1.65 
;

# 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
Sr1 Sr 0.25159(2) 0.60419(4) 0.27783(3) 0.0344 1.0000 Uani . . . . . .
Sr2 Sr 0.28352(3) 0.70085(4) 0.56893(3) 0.0325 1.0000 Uani . . . . . .
O1 O 0.2807(2) 0.5336(3) 0.4412(3) 0.0497 1.0000 Uani . . . . . .
O2 O 0.2616(3) 0.4948(3) 0.5834(3) 0.0720 1.0000 Uani . . . . . .
O3 O 0.2810(2) -0.1860(3) 0.2488(2) 0.0466 1.0000 Uani . . . . . .
O4 O 0.2822(2) -0.2236(3) 0.3983(2) 0.0454 1.0000 Uani . . . . . .
O5 O 0.32675(19) 0.6221(3) 0.1414(2) 0.0460 1.0000 Uani . . . . . .
O6 O 0.3569(2) 0.5036(4) 0.2490(3) 0.0689 1.0000 Uani . . . . . .
O7 O 0.16275(19) 0.7181(3) 0.5192(3) 0.0495 1.0000 Uani . . . . . .
O8 O 0.1899(2) 0.8472(4) 0.6225(3) 0.0557 1.0000 Uani . . . . . .
O9 O 0.14512(19) 0.6547(4) 0.3372(3) 0.0605 1.0000 Uani . . . . . .
O10 O 0.3992(2) 0.6557(3) 0.5625(4) 0.0721 1.0000 Uani D . . . 4 .
O11 O 0.1874(2) 0.4225(4) 0.2613(3) 0.0698 1.0000 Uani D . . . 3 .
O12 O 0.0160(3) 0.5914(4) 0.3227(4) 0.0940 1.0000 Uani D . . . 1 .
N1 N 0.2247(6) 0.0928(8) 0.6007(8) 0.0884 0.5000 Uani D . . . . .
N2 N 0.3510(4) 0.2193(6) 0.2454(6) 0.0465 0.5000 Uani D . . . . .
N3 N 0.5662(3) 0.3559(5) 0.1602(6) 0.0516 0.5000 Uani D . . . . .
N4 N -0.0565(4) 0.8133(8) 0.3778(6) 0.0582 0.5000 Uani D . . . . .
N5 N 0.4900(2) 0.6512(4) 0.4855(5) 0.0727 1.0000 Uani D . . . 4 .
N6 N 0.1335(2) 0.2884(5) 0.3283(4) 0.0766 1.0000 Uani D . . . 3 .
N7 N -0.0646(3) 0.4721(4) 0.3185(4) 0.0885 1.0000 Uani D . . . 1 .
C1 C 0.2751(3) 0.4667(5) 0.5044(4) 0.0543 1.0000 Uani . . . . . .
C2 C 0.2769(4) 0.3451(5) 0.4866(4) 0.0572 1.0000 Uani . . . . . .
C3 C 0.2531(4) 0.2728(5) 0.5523(5) 0.0674 1.0000 Uani . . . . . .
C4 C 0.2517(4) 0.1623(5) 0.5358(5) 0.0704 1.0000 Uani D . . . . .
C5 C 0.2735(4) 0.1204(5) 0.4553(4) 0.0578 1.0000 Uani . . . . . .
C6 C 0.2688(3) 0.0057(5) 0.4370(4) 0.0564 1.0000 Uani . . . . . .
C7 C 0.2890(3) -0.0370(5) 0.3530(4) 0.0525 1.0000 Uani . . . . . .
C8 C 0.3153(3) 0.0368(5) 0.2917(5) 0.0547 1.0000 Uani . . . . . .
C9 C 0.3227(3) 0.1490(5) 0.3085(4) 0.0569 1.0000 Uani D . . . . .
C10 C 0.3016(3) 0.1920(5) 0.3904(4) 0.0537 1.0000 Uani . . . . . .
C11 C 0.3015(3) 0.3060(5) 0.4059(4) 0.0571 1.0000 Uani . . . . . .
C12 C 0.2819(3) -0.1572(4) 0.3331(4) 0.0442 1.0000 Uani . . . . . .
C13 C 0.3655(3) 0.5524(5) 0.1734(4) 0.0504 1.0000 Uani . . . . . .
C14 C 0.4199(3) 0.5218(5) 0.1209(4) 0.0456 1.0000 Uani . . . . . .
C15 C 0.4678(3) 0.4555(5) 0.1604(4) 0.0495 1.0000 Uani . . . . . .
C16 C 0.5203(2) 0.4269(4) 0.1147(4) 0.0469 1.0000 Uani D . . . . .
C17 C 0.4755(3) 0.5332(4) -0.0219(4) 0.0413 1.0000 Uani . . . . . .
C18 C 0.4236(3) 0.5608(4) 0.0298(4) 0.0438 1.0000 Uani . . . . . .
C19 C 0.1518(3) 0.8078(5) 0.5592(4) 0.0451 1.0000 Uani . . . . . .
C20 C 0.0898(3) 0.8638(5) 0.5321(4) 0.0487 1.0000 Uani . . . . . .
C21 C 0.0426(3) 0.8131(5) 0.4710(5) 0.0541 1.0000 Uani . . . . . .
C22 C -0.0116(3) 0.8681(5) 0.4410(4) 0.0536 1.0000 Uani D . . . . .
C23 C 0.0229(3) 1.0258(5) 0.5313(4) 0.0493 1.0000 Uani . . . . . .
C24 C 0.0803(3) 0.9698(5) 0.5616(4) 0.0488 1.0000 Uani . . . . . .
C25 C 0.4291(3) 0.6380(4) 0.4929(4) 0.0735 1.0000 Uani D . . . 4 .
C26 C 0.5335(11) 0.6942(8) 0.5636(12) 0.124(10) 0.5000 Uiso D . . . 4 .
C27 C 0.5137(11) 0.6239(9) 0.3941(8) 0.103(7) 0.5000 Uiso D . . . 4 .
C28 C 0.1529(4) 0.3901(6) 0.3218(5) 0.083(3) 0.5000 Uiso D U . 1 3 .
C29 C 0.0894(4) 0.2537(15) 0.3970(7) 0.092(5) 0.5000 Uiso D . . . 3 .
C30 C 0.1504(5) 0.2072(11) 0.2582(7) 0.081(5) 0.5000 Uiso D . . . 3 .
C31 C -0.0158(3) 0.5168(5) 0.2822(5) 0.0893 1.0000 Uani D . . . 1 .
C32 C -0.0843(4) 0.5017(6) 0.4118(4) 0.0921 1.0000 Uani D . . . 1 .
C33 C -0.1038(4) 0.3908(5) 0.2633(6) 0.1021 1.0000 Uani D . . . 1 .
C34 C 0.5135(14) 0.6915(8) 0.5799(9) 0.148(13) 0.5000 Uiso D . . . 2 .
C35 C 0.5394(11) 0.6386(12) 0.4196(17) 0.182(16) 0.5000 Uiso D . . . 2 .
C36 C 0.1743(4) 0.3241(5) 0.2711(6) 0.084(3) 0.5000 Uiso D U . . . .
C37 C 0.1094(5) 0.3750(10) 0.3877(8) 0.084(3) 0.5000 Uiso D U . 2 . .
C38 C 0.1209(7) 0.1720(7) 0.3467(12) 0.118(7) 0.5000 Uiso D . . . . .
H11 H 0.2152 0.0257 0.5907 0.0987 0.5000 Uiso R . . . . .
H12 H 0.2111 0.1188 0.6507 0.0987 0.5000 Uiso R . . . . .
H21 H 0.3590 0.1957 0.1910 0.0509 0.5000 Uiso R . . . . .
H22 H 0.3582 0.2884 0.2550 0.0511 0.5000 Uiso R . . . . .
H31 H 0.5657 0.3412 0.2196 0.0570 0.5000 Uiso R . . . . .
H32 H 0.6027 0.3487 0.1386 0.0570 0.5000 Uiso R . . . . .
H41 H -0.0477 0.7497 0.3563 0.0650 0.5000 Uiso R . . . . .
H42 H -0.0905 0.8436 0.3554 0.0650 0.5000 Uiso R . . . . .
H61 H 0.2588 -0.0510 0.4806 0.0677 1.0000 Uiso R . . . . .
H81 H 0.3286 0.0086 0.2356 0.0651 1.0000 Uiso R . . . . .
H91 H 0.1505 0.6751 0.3930 0.0919 1.0000 Uiso R . . . . .
H92 H 0.1075 0.6360 0.3277 0.0920 1.0000 Uiso R . . . . .
H111 H 0.3115 0.3574 0.3587 0.0673 1.0000 Uiso R . . . . .
H151 H 0.4648 0.4278 0.2212 0.0589 1.0000 Uiso R . . . . .
H181 H 0.3913 0.6052 0.0019 0.0530 1.0000 Uiso R . . . . .
H211 H 0.0488 0.7413 0.4517 0.0652 1.0000 Uiso R . . . . .
H241 H 0.1116 0.9965 0.6027 0.0592 1.0000 Uiso R . . . . .
H251 H 0.4052 0.6127 0.4382 0.0893 1.0000 Uiso R . . . 4 .
H261 H 0.5524 0.7593 0.5398 0.1370 0.5000 Uiso R . . . 4 .
H262 H 0.5663 0.6417 0.5822 0.1370 0.5000 Uiso R . . . 4 .
H263 H 0.5111 0.7128 0.6173 0.1370 0.5000 Uiso R . . . 4 .
H271 H 0.5405 0.5601 0.4000 0.1450 0.5000 Uiso R . . . 4 .
H272 H 0.4792 0.6111 0.3466 0.1450 0.5000 Uiso R . . . 4 .
H273 H 0.5380 0.6860 0.3766 0.1449 0.5000 Uiso R . . . 4 .
H281 H 0.1425 0.4432 0.3670 0.0919 0.5000 Uiso R . . 1 3 .
H291 H 0.0498 0.2374 0.3608 0.1309 0.5000 Uiso R . . . 3 .
H302 H 0.1165 0.2035 0.2083 0.1200 0.5000 Uiso R . . . 3 .
H311 H -0.0028 0.4886 0.2255 0.1070 1.0000 Uiso R . . . 1 .
H321 H -0.0737 0.4435 0.4566 0.1402 1.0000 Uiso R . . . 1 .
H322 H -0.1299 0.5151 0.4068 0.1400 1.0000 Uiso R . . . 1 .
H323 H -0.0621 0.5677 0.4334 0.1400 1.0000 Uiso R . . . 1 .
H331 H -0.1467 0.4197 0.2539 0.1541 1.0000 Uiso R . . . 1 .
H332 H -0.0867 0.3793 0.2031 0.1542 1.0000 Uiso R . . . 1 .
H333 H -0.1037 0.3225 0.2980 0.1542 1.0000 Uiso R . . . 1 .
H341 H 0.4808 0.6745 0.6192 0.1624 0.5000 Uiso R . . . 2 .
H342 H 0.5443 0.6313 0.5911 0.1416 0.5000 Uiso R . . . 2 .
H343 H 0.5274 0.7547 0.5996 0.1451 0.5000 Uiso R . . . 2 .
H351 H 0.5622 0.7051 0.4131 0.2134 0.5000 Uiso R . . . 2 .
H352 H 0.5677 0.5837 0.4461 0.2134 0.5000 Uiso R . . . 2 .
H353 H 0.5214 0.6153 0.3610 0.2134 0.5000 Uiso R . . . 2 .
H361 H 0.1891 0.2276 0.2321 0.1200 0.5000 Uiso R . . . 3 .
H362 H 0.1953 0.2711 0.2379 0.1090 0.5000 Uiso R . . . . .
H371 H 0.1380 0.3779 0.4444 0.1010 0.5000 Uiso R . . . 8 .
H372 H 0.0834 0.3129 0.4397 0.1309 0.5000 Uiso R . . . 3 .
H373 H 0.1098 0.4441 0.3554 0.1011 0.5000 Uiso R . . . 8 .
H374 H 0.0670 0.3597 0.4039 0.1010 0.5000 Uiso R . . . 8 .
H381 H 0.0776 0.1485 0.3315 0.1601 0.5000 Uiso R . . . . .
H382 H 0.1558 0.1363 0.2877 0.1201 0.5000 Uiso R . . . 3 .
H383 H 0.1320 0.1654 0.4138 0.1600 0.5000 Uiso R . . . . .
H384 H 0.1041 0.1903 0.4324 0.1310 0.5000 Uiso R . . . 3 .
H385 H 0.1492 0.1274 0.3132 0.1600 0.5000 Uiso R . . . . .
H386 H 0.2387 0.3007 0.6081 0.0823 1.0000 Uiso R . . . . .
H93 H 0.3390 0.1887 0.2708 0.0677 0.5000 Uiso R . . . . .
H43 H 0.2374 0.1198 0.5754 0.0834 0.5000 Uiso R . . . . .
H221 H -0.0393 0.8362 0.4043 0.0637 0.5000 Uiso R . . . . .
H161 H 0.5491 0.3869 0.1413 0.0556 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09276(2)
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
Sr1 . O8 4_564 2.526(4) yes
Sr1 . O3 1_565 2.670(4) yes
Sr1 . O4 1_565 2.746(4) yes
Sr1 . O1 . 2.496(4) yes
Sr1 . O9 . 2.546(4) yes
Sr1 . O11 . 2.593(5) yes
Sr1 . O6 . 2.603(4) yes
Sr1 . O5 . 2.622(3) yes
Sr2 . O7 . 2.589(4) yes
Sr2 . O2 . 2.563(4) yes
Sr2 . O1 . 2.724(4) yes
Sr2 . O10 . 2.511(4) yes
Sr2 . O5 4_565 2.523(3) yes
Sr2 . O3 4_555 2.565(4) yes
Sr2 . O4 1_565 2.588(3) yes
Sr2 . O8 . 2.817(4) yes
O1 . C1 . 1.226(7) yes
O2 . C1 . 1.230(7) yes
O3 . C12 . 1.246(6) yes
O4 . C12 . 1.229(6) yes
O5 . C13 . 1.236(6) yes
O6 . C13 . 1.254(7) yes
O7 . C19 . 1.263(7) yes
O8 . C19 . 1.245(6) yes
O9 . H91 . 0.828 no
O9 . H92 . 0.824 no
O10 . C25 . 1.2396(10) yes
O11 . C28 . 1.2397(10) yes
O11 . C36 . 1.2404(10) yes
O12 . C31 . 1.2395(10) yes
N1 . C4 . 1.4098(10) yes
N1 . H11 . 0.849 no
N1 . H12 . 0.850 no
N1 . H43 . 0.572 no
N2 . C9 . 1.4098(10) yes
N2 . H21 . 0.855 no
N2 . H22 . 0.864 no
N2 . H93 . 0.590 no
N3 . C16 . 1.4101(10) yes
N3 . H31 . 0.863 no
N3 . H32 . 0.860 no
N3 . H161 . 0.572 no
N4 . C22 . 1.4099(10) yes
N4 . H41 . 0.859 no
N4 . H42 . 0.843 no
N4 . H221 . 0.571 no
N5 . C25 . 1.3098(11) yes
N5 . C26 . 1.4700(10) yes
N5 . C27 . 1.4701(10) yes
N6 . C28 . 1.3102(10) yes
N6 . C29 . 1.4700(10) yes
N6 . C30 . 1.4699(10) yes
N6 . C36 . 1.3103(10) yes
N6 . C37 . 1.4699(10) yes
N6 . C38 . 1.4698(11) yes
N7 . C31 . 1.3097(10) yes
N7 . C32 . 1.4698(10) yes
N7 . C33 . 1.4695(10) yes
C1 . C2 . 1.504(8) yes
C2 . C3 . 1.407(9) yes
C2 . C11 . 1.386(9) yes
C3 . C4 . 1.366(9) yes
C3 . H386 . 0.938 no
C4 . C5 . 1.370(9) yes
C4 . H43 . 0.840 no
C5 . C6 . 1.423(8) yes
C5 . C10 . 1.435(9) yes
C6 . C7 . 1.402(8) yes
C6 . H61 . 0.963 no
C7 . C8 . 1.400(8) yes
C7 . C12 . 1.497(8) yes
C8 . C9 . 1.393(8) yes
C8 . H81 . 0.935 no
C9 . C10 . 1.385(8) yes
C9 . H93 . 0.820 no
C10 . C11 . 1.406(8) yes
C11 . H111 . 0.954 no
C13 . C14 . 1.471(7) yes
C14 . C15 . 1.373(8) yes
C14 . C18 . 1.387(7) yes
C15 . C16 . 1.378(7) yes
C15 . H151 . 0.935 no
C16 . C17 2_665 1.415(7) yes
C16 . H161 . 0.840 no
C17 . C17 2_665 1.412(10) yes
C17 . C18 . 1.414(7) yes
C18 . H181 . 0.928 no
C19 . C20 . 1.494(8) yes
C20 . C21 . 1.402(8) yes
C20 . C24 . 1.378(8) yes
C21 . C22 . 1.360(8) yes
C21 . H211 . 0.929 no
C22 . C23 2_576 1.378(8) yes
C22 . H221 . 0.840 no
C23 . C23 2_576 1.399(11) yes
C23 . C24 . 1.422(8) yes
C24 . H241 . 0.900 no
C25 . H251 . 0.937 no
C26 . H261 . 0.962 no
C26 . H262 . 0.960 no
C26 . H263 . 0.961 no
C27 . H271 . 0.960 no
C27 . H272 . 0.958 no
C27 . H273 . 0.960 no
C28 . H281 . 0.950 no
C29 . H291 . 0.960 no
C29 . H372 . 0.959 no
C29 . H384 . 0.957 no
C30 . H302 . 0.959 no
C30 . H361 . 0.961 no
C30 . H382 . 0.962 no
C31 . H311 . 0.938 no
C32 . H321 . 0.965 no
C32 . H322 . 0.971 no
C32 . H323 . 0.966 no
C33 . H331 . 0.968 no
C33 . H332 . 0.968 no
C33 . H333 . 0.966 no
C34 . H341 . 0.950 no
C34 . H342 . 0.983 no
C34 . H343 . 0.862 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.927 no
C36 . H362 . 0.934 no
C38 . H381 . 0.963 no
C38 . H383 . 0.964 no
C38 . H385 . 0.964 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
O8 4_564 Sr1 . O3 1_565 75.48(13) yes
O8 4_564 Sr1 . O4 1_565 115.98(13) yes
O3 1_565 Sr1 . O4 1_565 47.22(10) yes
O8 4_564 Sr1 . O1 . 162.69(14) yes
O3 1_565 Sr1 . O1 . 115.61(12) yes
O4 1_565 Sr1 . O1 . 70.15(11) yes
O8 4_564 Sr1 . O9 . 80.39(14) yes
O3 1_565 Sr1 . O9 . 92.55(14) yes
O4 1_565 Sr1 . O9 . 76.90(13) yes
O1 . Sr1 . O9 . 85.69(14) yes
O8 4_564 Sr1 . O11 . 84.13(14) yes
O3 1_565 Sr1 . O11 . 158.29(13) yes
O4 1_565 Sr1 . O11 . 143.04(14) yes
O1 . Sr1 . O11 . 82.66(14) yes
O9 . Sr1 . O11 . 76.52(15) yes
O8 4_564 Sr1 . O6 . 110.59(15) yes
O3 1_565 Sr1 . O6 . 102.24(15) yes
O4 1_565 Sr1 . O6 . 107.58(15) yes
O1 . Sr1 . O6 . 81.00(13) yes
O9 . Sr1 . O6 . 163.31(14) yes
O8 4_564 Sr1 . O5 . 68.52(13) yes
O3 1_565 Sr1 . O5 . 68.99(12) yes
O4 1_565 Sr1 . O5 . 105.84(13) yes
O1 . Sr1 . O5 . 126.93(13) yes
O9 . Sr1 . O5 . 146.74(13) yes
O11 . Sr1 . O6 . 91.76(16) yes
O11 . Sr1 . O5 . 110.50(15) yes
O6 . Sr1 . O5 . 48.69(12) yes
O7 . Sr2 . O2 . 85.45(16) yes
O7 . Sr2 . O1 . 85.30(13) yes
O2 . Sr2 . O1 . 47.82(12) yes
O7 . Sr2 . O10 . 160.56(15) yes
O2 . Sr2 . O10 . 88.39(16) yes
O1 . Sr2 . O10 . 76.94(15) yes
O7 . Sr2 . O5 4_565 110.60(13) yes
O2 . Sr2 . O5 4_565 149.87(14) yes
O1 . Sr2 . O5 4_565 153.55(12) yes
O10 . Sr2 . O5 4_565 83.45(14) yes
O7 . Sr2 . O3 4_555 99.62(13) yes
O2 . Sr2 . O3 4_555 80.25(12) yes
O1 . Sr2 . O3 4_555 127.51(12) yes
O10 . Sr2 . O3 4_555 97.47(15) yes
O5 4_565 Sr2 . O3 4_555 72.19(12) yes
O7 . Sr2 . O4 1_565 77.90(13) yes
O2 . Sr2 . O4 1_565 115.88(12) yes
O1 . Sr2 . O4 1_565 69.21(12) yes
O10 . Sr2 . O4 1_565 88.32(15) yes
O5 4_565 Sr2 . O4 1_565 92.88(12) yes
O7 . Sr2 . O8 . 47.58(12) yes
O2 . Sr2 . O8 . 117.49(15) yes
O1 . Sr2 . O8 . 132.83(13) yes
O10 . Sr2 . O8 . 148.91(14) yes
O5 4_565 Sr2 . O8 . 65.51(13) yes
O3 4_555 Sr2 . O4 1_565 163.13(11) yes
O3 4_555 Sr2 . O8 . 72.34(12) yes
O4 1_565 Sr2 . O8 . 94.59(12) yes
C1 . O1 . Sr2 . 90.4(3) yes
C1 . O1 . Sr1 . 151.3(4) yes
Sr2 . O1 . Sr1 . 110.46(14) yes
C1 . O2 . Sr2 . 98.1(4) yes
C12 . O3 . Sr2 4_554 167.5(4) yes
C12 . O3 . Sr1 1_545 96.0(3) yes
Sr2 4_554 O3 . Sr1 1_545 96.48(12) yes
C12 . O4 . Sr2 1_545 159.7(4) yes
C12 . O4 . Sr1 1_545 92.7(3) yes
Sr2 1_545 O4 . Sr1 1_545 107.05(13) yes
C13 . O5 . Sr1 . 95.5(3) yes
C13 . O6 . Sr1 . 96.0(3) yes
C19 . O7 . Sr2 . 99.4(3) yes
C19 . O8 . Sr2 . 89.0(3) yes
H91 . O9 . H92 . 106.5 no
H91 . O9 . Sr1 . 110.1 no
H92 . O9 . Sr1 . 138.1 no
C25 . O10 . Sr2 . 129.4(4) yes
C28 . O11 . C36 . 57.6(7) yes
C28 . O11 . Sr1 . 122.9(4) yes
C36 . O11 . Sr1 . 159.0(5) yes
C4 . N1 . H11 . 124.8 no
C4 . N1 . H12 . 120.6 no
H11 . N1 . H12 . 114.0 no
C4 . N1 . H43 . 4.1 no
H11 . N1 . H43 . 124.3 no
H12 . N1 . H43 . 121.6 no
C9 . N2 . H21 . 120.0 no
C9 . N2 . H22 . 124.8 no
H21 . N2 . H22 . 115.0 no
C9 . N2 . H93 . 2.0 no
H21 . N2 . H93 . 118.0 no
H22 . N2 . H93 . 126.7 no
C16 . N3 . H31 . 120.3 no
C16 . N3 . H32 . 119.9 no
H31 . N3 . H32 . 114.9 no
C16 . N3 . H161 . 4.2 no
H31 . N3 . H161 . 122.1 no
H32 . N3 . H161 . 116.6 no
C22 . N4 . H41 . 120.0 no
C22 . N4 . H42 . 122.1 no
H41 . N4 . H42 . 117.6 no
C22 . N4 . H221 . 2.7 no
H41 . N4 . H221 . 122.1 no
H42 . N4 . H221 . 120.2 no
C25 . N5 . C26 . 122.2(13) yes
C25 . N5 . C27 . 117.3(11) yes
C26 . N5 . C27 . 120.5(16) yes
C28 . N6 . C29 . 122.6(9) yes
C28 . N6 . C30 . 119.5(9) yes
C29 . N6 . C30 . 117.5(11) yes
C28 . N6 . C36 . 54.2(7) yes
C29 . N6 . C36 . 176.3(9) yes
C30 . N6 . C36 . 65.8(7) yes
C28 . N6 . C37 . 59.3(7) yes
C29 . N6 . C37 . 63.4(10) yes
C30 . N6 . C37 . 171.6(6) yes
C36 . N6 . C37 . 113.6(9) yes
C28 . N6 . C38 . 170.6(7) yes
C29 . N6 . C38 . 57.9(10) yes
C30 . N6 . C38 . 62.0(10) yes
C36 . N6 . C38 . 124.8(10) yes
C37 . N6 . C38 . 120.7(12) yes
C31 . N7 . C32 . 123.4(6) yes
C31 . N7 . C33 . 119.6(6) yes
C32 . N7 . C33 . 116.9(6) yes
O2 . C1 . O1 . 121.9(6) yes
O2 . C1 . C2 . 116.0(6) yes
O1 . C1 . C2 . 121.7(5) yes
C1 . C2 . C3 . 119.2(6) yes
C1 . C2 . C11 . 119.6(6) yes
C3 . C2 . C11 . 121.1(6) yes
C2 . C3 . C4 . 120.4(6) yes
C2 . C3 . H386 . 119.7 no
C4 . C3 . H386 . 119.8 no
N1 . C4 . C3 . 119.0(8) yes
N1 . C4 . C5 . 120.6(8) yes
C3 . C4 . C5 . 120.4(6) yes
N1 . C4 . H43 . 2.8 no
C3 . C4 . H43 . 119.8 no
C5 . C4 . H43 . 119.8 no
C4 . C5 . C6 . 119.6(6) yes
C4 . C5 . C10 . 120.0(6) yes
C6 . C5 . C10 . 120.3(6) yes
C5 . C6 . C7 . 119.8(6) yes
C5 . C6 . H61 . 127.0 no
C7 . C6 . H61 . 112.5 no
C6 . C7 . C8 . 117.4(5) yes
C6 . C7 . C12 . 119.4(6) yes
C8 . C7 . C12 . 123.3(5) yes
C7 . C8 . C9 . 124.6(6) yes
C7 . C8 . H81 . 117.5 no
C9 . C8 . H81 . 117.9 no
N2 . C9 . C8 . 122.3(6) yes
N2 . C9 . C10 . 119.4(6) yes
C8 . C9 . C10 . 118.3(6) yes
N2 . C9 . H93 . 1.4 no
C8 . C9 . H93 . 120.9 no
C10 . C9 . H93 . 120.8 no
C5 . C10 . C9 . 119.5(5) yes
C5 . C10 . C11 . 119.5(6) yes
C9 . C10 . C11 . 120.6(6) yes
C10 . C11 . C2 . 118.3(6) yes
C10 . C11 . H111 . 122.4 no
C2 . C11 . H111 . 118.6 no
C7 . C12 . O3 . 116.7(5) yes
C7 . C12 . O4 . 120.5(5) yes
O3 . C12 . O4 . 122.6(5) yes
O6 . C13 . O5 . 119.8(5) yes
O6 . C13 . C14 . 119.6(5) yes
O5 . C13 . C14 . 120.6(5) yes
C13 . C14 . C15 . 121.4(5) yes
C13 . C14 . C18 . 119.9(5) yes
C15 . C14 . C18 . 118.7(5) yes
C14 . C15 . C16 . 123.4(5) yes
C14 . C15 . H151 . 118.7 no
C16 . C15 . H151 . 118.0 no
C17 2_665 C16 . N3 . 122.6(6) yes
C17 2_665 C16 . C15 . 118.3(5) yes
N3 . C16 . C15 . 119.1(6) yes
C17 2_665 C16 . H161 . 120.8 no
N3 . C16 . H161 . 2.8 no
C15 . C16 . H161 . 120.9 no
C16 2_665 C17 . C17 2_665 120.1(6) yes
C16 2_665 C17 . C18 . 121.3(5) yes
C17 2_665 C17 . C18 . 118.6(6) yes
C17 . C18 . C14 . 121.0(5) yes
C17 . C18 . H181 . 119.3 no
C14 . C18 . H181 . 119.7 no
O7 . C19 . O8 . 121.8(5) yes
O7 . C19 . C20 . 118.1(5) yes
O8 . C19 . C20 . 120.1(5) yes
C19 . C20 . C21 . 120.9(5) yes
C19 . C20 . C24 . 119.8(6) yes
C21 . C20 . C24 . 119.1(6) yes
C20 . C21 . C22 . 120.4(6) yes
C20 . C21 . H211 . 119.1 no
C22 . C21 . H211 . 120.5 no
N4 . C22 . C23 2_576 120.1(7) yes
N4 . C22 . C21 . 117.6(6) yes
C23 2_576 C22 . C21 . 122.3(5) yes
N4 . C22 . H221 . 1.9 no
C23 2_576 C22 . H221 . 118.8 no
C21 . C22 . H221 . 118.9 no
C23 2_576 C23 . C22 2_576 118.4(7) yes
C23 2_576 C23 . C24 . 119.8(7) yes
C22 2_576 C23 . C24 . 121.8(6) yes
C23 . C24 . C20 . 120.0(6) yes
C23 . C24 . H241 . 125.2 no
C20 . C24 . H241 . 114.6 no
N5 . C25 . O10 . 128.2(6) yes
N5 . C25 . H251 . 115.5 no
O10 . C25 . H251 . 116.3 no
N5 . C26 . H261 . 106.1 no
N5 . C26 . H262 . 110.7 no
H261 . C26 . H262 . 109.6 no
N5 . C26 . H263 . 111.3 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
N5 . C27 . H271 . 110.6 no
N5 . C27 . H272 . 111.2 no
H271 . C27 . H272 . 109.4 no
N5 . C27 . H273 . 106.5 no
H271 . C27 . H273 . 109.6 no
H272 . C27 . H273 . 109.5 no
N6 . C28 . O11 . 123.8(7) yes
N6 . C28 . H281 . 120.1 no
O11 . C28 . H281 . 116.0 no
N6 . C29 . H291 . 106.1 no
N6 . C29 . H372 . 109.5 no
H291 . C29 . H372 . 109.6 no
N6 . C29 . H384 . 112.8 no
H291 . C29 . H384 . 109.7 no
H372 . C29 . H384 . 109.2 no
N6 . C30 . H302 . 108.7 no
N6 . C30 . H361 . 110.7 no
H302 . C30 . H361 . 109.3 no
N6 . C30 . H382 . 109.6 no
H302 . C30 . H382 . 109.3 no
H361 . C30 . H382 . 109.1 no
N7 . C31 . O12 . 122.2(6) yes
N7 . C31 . H311 . 119.1 no
O12 . C31 . H311 . 118.5 no
N7 . C32 . H321 . 110.3 no
N7 . C32 . H322 . 109.7 no
H321 . C32 . H322 . 109.8 no
N7 . C32 . H323 . 108.7 no
H321 . C32 . H323 . 108.9 no
H322 . C32 . H323 . 109.3 no
N7 . C33 . H331 . 107.6 no
N7 . C33 . H332 . 109.3 no
H331 . C33 . H332 . 110.5 no
N7 . C33 . H333 . 109.5 no
H331 . C33 . H333 . 110.0 no
H332 . C33 . H333 . 110.0 no
H341 . C34 . H342 . 104.4 no
H341 . C34 . H343 . 104.4 no
H342 . C34 . H343 . 114.4 no
H351 . C35 . H352 . 109.5 no
H351 . C35 . H353 . 110.0 no
H352 . C35 . H353 . 109.2 no
N6 . C36 . O11 . 123.8(7) yes
N6 . C36 . H362 . 116.9 no
O11 . C36 . H362 . 119.3 no
N6 . C38 . H381 . 115.5 no
N6 . C38 . H383 . 103.0 no
H381 . C38 . H383 . 109.6 no
N6 . C38 . H385 . 109.0 no
H381 . C38 . H385 . 109.8 no
H383 . C38 . H385 . 109.5 no
C9 . H93 . N2 . 176.6 no
C4 . H43 . N1 . 173.1 no
C22 . H221 . N4 . 175.4 no
C16 . H161 . N3 . 173.0 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
N1 . H11 . O8 1_545 159 0.85 2.29 3.100(11) yes
N1 . H12 . O11 4_555 141 0.85 1.76 2.485(11) yes
N1 . H12 . C36 4_555 177 0.85 2.06 2.911(11) yes
N3 . H32 . C12 3_655 149 0.86 2.43 3.201(11) yes
N4 . H41 . O12 . 158 0.86 2.42 3.235(11) yes
N4 . H42 . C36 3_555 141 0.84 2.41 3.115(11) yes
C8 . H81 . O2 4_554 124 0.93 2.47 3.092(11) yes
O9 . H91 . O7 . 179 0.83 1.86 2.689(11) yes
O9 . H92 . O12 . 173 0.82 2.00 2.821(11) yes
C30 . H302 . N4 3_545 139 0.96 2.15 2.936(11) yes
C38 . H381 . C31 3_545 138 0.96 2.55 3.330(11) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 2 7 x .
2 0 10 x .
6 14 3 x .
-2 2 6 x .
23 5 0 x .
5 7 8 x .
-17 3 1 x .
0 2 7 x .
-4 6 9 x .
0 2 7 x .
-3 5 9 x .
####################################################################### 
# 
# 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_I_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2033671'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-21 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                   42.0581(14)
_cell_length_b                   42.0581(14)
_cell_length_c                   42.0581(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     74396(7)

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 c '
_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
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
y,z,x
-y,-z,-x
y,z+1/2,x+1/2
-y,-z+1/2,-x+1/2
y+1/2,z,x+1/2
-y+1/2,-z,-x+1/2
y+1/2,z+1/2,x
-y+1/2,-z+1/2,-x
z,x,y
-z,-x,-y
z,x+1/2,y+1/2
-z,-x+1/2,-y+1/2
z+1/2,x,y+1/2
-z+1/2,-x,-y+1/2
z+1/2,x+1/2,y
-z+1/2,-x+1/2,-y
x,y,-z
-x,-y,z
x,y+1/2,-z+1/2
-x,-y+1/2,z+1/2
x+1/2,y,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y+1/2,-z
-x+1/2,-y+1/2,z
y,z,-x
-y,-z,x
y,z+1/2,-x+1/2
-y,-z+1/2,x+1/2
y+1/2,z,-x+1/2
-y+1/2,-z,x+1/2
y+1/2,z+1/2,-x
-y+1/2,-z+1/2,x
z,x,-y
-z,-x,y
z,x+1/2,-y+1/2
-z,-x+1/2,y+1/2
z+1/2,x,-y+1/2
-z+1/2,-x,y+1/2
z+1/2,x+1/2,-y
-z+1/2,-x+1/2,y
y,-z,-x
-y,z,x
y,-z+1/2,-x+1/2
-y,z+1/2,x+1/2
y+1/2,-z,-x+1/2
-y+1/2,z,x+1/2
y+1/2,-z+1/2,-x
-y+1/2,z+1/2,x
z,-x,-y
-z,x,y
z,-x+1/2,-y+1/2
-z,x+1/2,y+1/2
z+1/2,-x,-y+1/2
-z+1/2,x,y+1/2
z+1/2,-x+1/2,-y
-z+1/2,x+1/2,y
-z,x,-y
z,-x,y
-z,x+1/2,-y+1/2
z,-x+1/2,y+1/2
-z+1/2,x,-y+1/2
z+1/2,-x,y+1/2
-z+1/2,x+1/2,-y
z+1/2,-x+1/2,y
-x,y,-z
x,-y,z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
-x+1/2,y,-z+1/2
x+1/2,-y,z+1/2
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z
-y,z,-x
y,-z,x
-y,z+1/2,-x+1/2
y,-z+1/2,x+1/2
-y+1/2,z,-x+1/2
y+1/2,-z,x+1/2
-y+1/2,z+1/2,-x
y+1/2,-z+1/2,x
x,-y,-z
-x,y,z
x,-y+1/2,-z+1/2
-x,y+1/2,z+1/2
x+1/2,-y,-z+1/2
-x+1/2,y,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
y,x,z+1/2
-y,-x,-z+1/2
y,x+1/2,z+1
-y,-x+1/2,-z+1
y+1/2,x,z+1
-y+1/2,-x,-z+1
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
z,y,x+1/2
-z,-y,-x+1/2
z,y+1/2,x+1
-z,-y+1/2,-x+1
z+1/2,y,x+1
-z+1/2,-y,-x+1
z+1/2,y+1/2,x+1/2
-z+1/2,-y+1/2,-x+1/2
x,z,y+1/2
-x,-z,-y+1/2
x,z+1/2,y+1
-x,-z+1/2,-y+1
x+1/2,z,y+1
-x+1/2,-z,-y+1
x+1/2,z+1/2,y+1/2
-x+1/2,-z+1/2,-y+1/2
y,x,-z+1/2
-y,-x,z+1/2
y,x+1/2,-z+1
-y,-x+1/2,z+1
y+1/2,x,-z+1
-y+1/2,-x,z+1
y+1/2,x+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
z,y,-x+1/2
-z,-y,x+1/2
z,y+1/2,-x+1
-z,-y+1/2,x+1
z+1/2,y,-x+1
-z+1/2,-y,x+1
z+1/2,y+1/2,-x+1/2
-z+1/2,-y+1/2,x+1/2
x,z,-y+1/2
-x,-z,y+1/2
x,z+1/2,-y+1
-x,-z+1/2,y+1
x+1/2,z,-y+1
-x+1/2,-z,y+1
x+1/2,z+1/2,-y+1/2
-x+1/2,-z+1/2,y+1/2
-z,y,-x+1/2
z,-y,x+1/2
-z,y+1/2,-x+1
z,-y+1/2,x+1
-z+1/2,y,-x+1
z+1/2,-y,x+1
-z+1/2,y+1/2,-x+1/2
z+1/2,-y+1/2,x+1/2
-x,z,-y+1/2
x,-z,y+1/2
-x,z+1/2,-y+1
x,-z+1/2,y+1
-x+1/2,z,-y+1
x+1/2,-z,y+1
-x+1/2,z+1/2,-y+1/2
x+1/2,-z+1/2,y+1/2
x,-z,-y+1/2
-x,z,y+1/2
x,-z+1/2,-y+1
-x,z+1/2,y+1
x+1/2,-z,-y+1
-x+1/2,z,y+1
x+1/2,-z+1/2,-y+1/2
-x+1/2,z+1/2,y+1/2
y,-x,-z+1/2
-y,x,z+1/2
y,-x+1/2,-z+1
-y,x+1/2,z+1
y+1/2,-x,-z+1
-y+1/2,x,z+1
y+1/2,-x+1/2,-z+1/2
-y+1/2,x+1/2,z+1/2
z,-y,-x+1/2
-z,y,x+1/2
z,-y+1/2,-x+1
-z,y+1/2,x+1
z+1/2,-y,-x+1
-z+1/2,y,x+1
z+1/2,-y+1/2,-x+1/2
-z+1/2,y+1/2,x+1/2
-y,x,-z+1/2
y,-x,z+1/2
-y,x+1/2,-z+1
y,-x+1/2,z+1
-y+1/2,x,-z+1
y+1/2,-x,z+1
-y+1/2,x+1/2,-z+1/2
y+1/2,-x+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'
Sr -1.5307 3.2498 17.5663 1.5564 9.8184 14.0988 5.4220 0.1664 2.6694 132.3760
2.5064 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C670 H670 Cl0.50 N134 O134 Sr67.00 Y0.50 
# Dc =      1.67 Fooo =  37096.00 Mu =     48.77 M =  18676.23
# Found Formula = C528.00 H540 N128.00 O183.00 Sr24 
# Dc =      1.22 FOOO =  27920.12 Mu =     17.83 M =  13709.78

_chemical_formula_sum            'C528.00 H540 N128.00 O183.00 Sr24'
_chemical_formula_moiety         'C528.00 H540 N128.00 O183.00 Sr24'
_chemical_compound_source        ?
_chemical_formula_weight         13709.78


_cell_measurement_reflns_used    416
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    130

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.160
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_max          0.270

_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             27920.117
_exptl_absorpt_coefficient_mu    1.783

# Sheldrick geometric approximatio 0.68 0.75 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75
_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      130
_diffrn_reflns_number            45519
_reflns_number_total             3093
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 4798 
# Number of reflections with Friedels Law is 3093 
# Theoretical number of reflections is about 2939 


_diffrn_reflns_theta_min         0.968
_diffrn_reflns_theta_max         25.668
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        25.668
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       51
_reflns_limit_h_min              0
_reflns_limit_h_max              28
_reflns_limit_k_min              0
_reflns_limit_k_max              36
_reflns_limit_l_min              2
_reflns_limit_l_max              51

_oxford_diffrn_Wilson_B_factor   2.44
_oxford_diffrn_Wilson_scale      70080.25

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

_refine_diff_density_min         -0.46
_refine_diff_density_max         0.45


# 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         2292
_refine_ls_number_restraints     18
_refine_ls_number_parameters     216
_oxford_refine_ls_R_factor_ref   0.0304
_refine_ls_wR_factor_ref         0.0652
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0017462
_refine_ls_shift/su_mean         0.0000566


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3078
_refine_ls_R_factor_all          0.0441
_refine_ls_wR_factor_all         0.0676

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2292
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_gt          0.0652

# 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    mixed #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: 
 1.45 1.83 0.507 
;

# 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
Sr1 Sr 0.306916(8) 0.279535(8) 0.5000 0.0291 1.0000 Uani S T . . . .
O1 O 0.31679(4) 0.31924(4) 0.45284(4) 0.0328 1.0000 Uani . . . . . .
O2 O 0.26632(4) 0.31141(5) 0.46341(5) 0.0449 1.0000 Uani . . . . . .
O3 O 0.2500 0.2500 0.5000 0.0448 1.0000 Uani S T . . . .
O4 O 0.36636(7) 0.28268(7) 0.5000 0.0450 1.0000 Uani S T . . . .
O5 O 0.22246(19) 0.5000 0.40227(18) 0.0706 0.5000 Uani S T . . . .
O6 O 0.38716(5) 0.38716(5) 0.38716(5) 0.0499 1.0000 Uani S T . . . .
O7 O 0.2500 0.41098(14) 0.2500 0.0694 1.0000 Uani S T . 3 3 .
O8 O 0.29600(5) 0.29600(5) 0.29600(5) 0.0501 1.0000 Uani DS T . 2 2 .
O9 O 0.5000 0.5000 0.5000 0.054(5) 0.5000 Uiso S . . . . .
N1 N 0.31853(6) 0.40976(6) 0.37345(7) 0.0524 1.0000 Uani . . . . . .
N2 N 0.41868(11) 0.29709(11) 0.5000 0.0668 1.0000 Uani S T . . . .
N3 N 0.41751(7) 0.41751(7) 0.41751(7) 0.0606 1.0000 Uani DS T . . . .
N4 N 0.1699(2) 0.5000 0.4004(2) 0.0677 0.5000 Uani S T . . . .
N5 N 0.2323(3) 0.3693(2) 0.2269(3) 0.074(3) 0.2500 Uiso D . . 3 3 .
N6 N 0.27782(17) 0.2639(2) 0.25964(19) 0.057(3) 0.3334 Uiso D . . 2 2 .
C1 C 0.28809(6) 0.32536(6) 0.44856(6) 0.0321 1.0000 Uani . . . . . .
C2 C 0.27887(6) 0.34989(6) 0.42451(6) 0.0314 1.0000 Uani . . . . . .
C3 C 0.30232(7) 0.36807(7) 0.40984(7) 0.0433 1.0000 Uani . . . . . .
C4 C 0.29398(6) 0.39087(8) 0.38729(8) 0.0458 1.0000 Uani . . . . . .
C5 C 0.26185(6) 0.39595(7) 0.37930(6) 0.0352 1.0000 Uani . . . . . .
C6 C 0.25276(7) 0.41873(6) 0.35661(6) 0.0369 1.0000 Uani . . . . . .
C7 C 0.39083(15) 0.29089(16) 0.51348(15) 0.0504 0.5000 Uani . . . . . .
C8 C 0.44027(10) 0.30376(10) 0.52686(10) 0.0720 1.0000 Uani . . . . . .
C9 C 0.1979(3) 0.500000(7) 0.3865(3) 0.0717 0.5000 Uani S T . . . .
C10 C 0.1682(3) 0.500000(7) 0.4355(3) 0.0726 0.5000 Uani S T . . . .
C11 C 0.1406(3) 0.500000(7) 0.3820(3) 0.0761 0.5000 Uani S T . . . .
C12 C 0.4083(2) 0.4076(3) 0.38982(16) 0.0652 0.5000 Uani . . . . . .
C13 C 0.3953(3) 0.4142(4) 0.4443(3) 0.070(4) 0.2500 Uiso D . . . . .
C14 C 0.4473(2) 0.4352(3) 0.4218(3) 0.065(4) 0.2500 Uiso D . . . . .
C15 C 0.250000(10) 0.38162(18) 0.250000(10) 0.0694 1.0000 Uani DS T . 3 3 .
C16 C 0.2169(4) 0.3889(4) 0.2023(4) 0.102(7) 0.2500 Uiso D . . 3 3 .
C17 C 0.2316(5) 0.3344(2) 0.2251(4) 0.089(5) 0.2500 Uiso D . . 3 3 .
C18 C 0.2759(3) 0.29081(19) 0.2751(3) 0.064(3) 0.3333 Uiso D . . 2 2 .
C19 C 0.2535(4) 0.2580(5) 0.2353(2) 0.079(4) 0.3333 Uiso D . . 2 2 .
C20 C 0.3033(3) 0.2410(3) 0.2666(3) 0.081(4) 0.3333 Uiso D . . 2 2 .
H11 H 0.3141 0.4234 0.3606 0.0571 1.0000 Uiso R . . . . .
H12 H 0.3369 0.4068 0.3783 0.0571 1.0000 Uiso R . . . . .
H31 H 0.3240 0.3649 0.4152 0.0535 1.0000 Uiso R . . . . .
H61 H 0.2687 0.4305 0.3459 0.0454 1.0000 Uiso R . . . . .
H71 H 0.3903 0.2907 0.5361 0.0680 0.5000 Uiso R . . . . .
H81 H 0.4324 0.3216 0.5383 0.0748 0.5000 Uiso R . . . . .
H82 H 0.4413 0.2859 0.5406 0.0748 0.5000 Uiso R . . . . .
H83 H 0.4609 0.3084 0.5189 0.0748 0.5000 Uiso R . . . . .
H91 H 0.1992 0.5000 0.3639 0.0868 0.5000 Uiso RS . . . . .
H101 H 0.1465 0.5000 0.4419 0.0859 0.5000 Uiso RS . . . . .
H103 H 0.1784 0.4816 0.4435 0.0859 0.5000 Uiso R . . . . .
H111 H 0.1228 0.5000 0.3960 0.0906 0.5000 Uiso RS . . . . .
H113 H 0.1400 0.4816 0.3690 0.0906 0.5000 Uiso R . . . . .
H121 H 0.4179 0.4162 0.3712 0.0582 0.5000 Uiso R . . . . .
H131 H 0.3774 0.4021 0.4378 0.0831 0.2500 Uiso R . . . . .
H132 H 0.3885 0.4346 0.4511 0.0831 0.2500 Uiso R . . . . .
H133 H 0.4057 0.4036 0.4613 0.0831 0.2500 Uiso R . . . . .
H141 H 0.4590 0.4354 0.4025 0.0767 0.2500 Uiso R . . . . .
H142 H 0.4424 0.4564 0.4279 0.0767 0.2500 Uiso R . . . . .
H154 H 0.2614 0.3761 0.2656 0.0628 0.2500 Uiso R . . 3 3 .
H161 H 0.2194 0.4107 0.2078 0.1242 0.2500 Uiso R . . 3 3 .
H162 H 0.2269 0.3849 0.1825 0.1242 0.2500 Uiso R . . 3 3 .
H163 H 0.1949 0.3840 0.2008 0.1242 0.2500 Uiso R . . 3 3 .
H171 H 0.2434 0.3278 0.2449 0.1090 0.2500 Uiso . . . 3 3 .
H172 H 0.2426 0.3271 0.2067 0.1090 0.2500 Uiso R . . 3 3 .
H173 H 0.2106 0.3262 0.2251 0.1090 0.2500 Uiso R . . 3 3 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.00641293(11)
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
Sr1 . O2 . 2.6609(19) yes
Sr1 . O1 . 2.6258(16) yes
Sr1 . O4 . 2.503(3) yes
Sr1 . O3 . 2.6969(4) yes
Sr1 . O2 188_554 2.4745(18) yes
Sr1 . O2 171_555 2.4745(18) yes
Sr1 . O2 25_556 2.6609(19) yes
Sr1 . O1 25_556 2.6258(16) yes
O1 . C1 . 1.247(3) yes
O2 . C1 . 1.254(3) yes
O4 . C7 25_556 1.225(7) yes
O4 . C7 . 1.225(7) yes
O5 . C9 . 1.228(14) yes
O6 . C12 9_555 1.242(7) yes
O6 . C12 17_555 1.242(7) yes
O6 . C12 . 1.242(7) yes
O7 . C15 . 1.235(8) yes
O8 . C18 9_555 1.2400(10) yes
O8 . C18 17_555 1.2400(10) yes
O8 . C18 . 1.2400(10) yes
N1 . C4 . 1.427(4) yes
N1 . H11 . 0.810 no
N1 . H12 . 0.810 no
N2 . C8 25_556 1.476(5) yes
N2 . C7 25_556 1.327(7) yes
N2 . C7 . 1.327(7) yes
N2 . C8 . 1.476(5) yes
N3 . C14 9_555 1.4700(10) yes
N3 . C14 17_555 1.4700(10) yes
N3 . C13 17_555 1.4698(10) yes
N3 . C13 9_555 1.4698(10) yes
N3 . C12 9_555 1.296(7) yes
N3 . C12 17_555 1.296(7) yes
N3 . C12 . 1.296(7) yes
N3 . C13 . 1.4698(10) yes
N3 . C14 . 1.4700(10) yes
N4 . C9 . 1.315(14) yes
N4 . C10 . 1.477(13) yes
N4 . C11 . 1.455(14) yes
N5 . C15 . 1.330(11) yes
N5 . C16 . 1.4700(10) yes
N5 . C17 . 1.4699(10) yes
C1 . C2 . 1.496(3) yes
C2 . C6 166_554 1.382(4) yes
C2 . C3 . 1.392(4) yes
C3 . C4 . 1.394(4) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.409(4) yes
C5 . C5 166_554 1.405(5) yes
C5 . C6 . 1.405(3) yes
C6 . H61 . 0.950 no
C7 . H71 . 0.951 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C10 . H103 74_565 0.950 no
C10 . H101 . 0.950 no
C10 . H103 . 0.950 no
C11 . H113 74_565 0.950 no
C11 . H111 . 0.950 no
C11 . H113 . 0.950 no
C12 . H121 . 0.950 no
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H142 9_555 0.996 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C15 . H154 129_555 0.847 no
C15 . H154 182_554 0.847 no
C15 . H154 77_555 0.847 no
C15 . H154 . 0.847 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . H171 . 1.009 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . C18 9_555 0.913(14) yes
C18 . C18 17_555 0.913(14) yes
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
O2 . Sr1 . O1 . 49.02(5) yes
O2 . Sr1 . O4 . 127.89(6) yes
O1 . Sr1 . O4 . 78.96(6) yes
O2 . Sr1 . O3 . 70.28(4) yes
O1 . Sr1 . O3 . 115.67(4) yes
O4 . Sr1 . O3 . 155.60(7) yes
O2 . Sr1 . O2 188_554 94.71(10) yes
O1 . Sr1 . O2 188_554 90.80(6) yes
O4 . Sr1 . O2 188_554 87.99(7) yes
O3 . Sr1 . O2 188_554 73.07(5) yes
O2 . Sr1 . O2 171_555 143.26(8) yes
O1 . Sr1 . O2 171_555 162.43(7) yes
O4 . Sr1 . O2 171_555 87.99(7) yes
O3 . Sr1 . O2 171_555 73.07(5) yes
O2 188_554 Sr1 . O2 171_555 76.91(10) yes
O2 . Sr1 . O2 25_556 70.66(8) yes
O1 . Sr1 . O2 25_556 102.58(6) yes
O4 . Sr1 . O2 25_556 127.89(6) yes
O3 . Sr1 . O2 25_556 70.28(4) yes
O2 188_554 Sr1 . O2 25_556 143.26(8) yes
O2 . Sr1 . O1 25_556 102.58(6) yes
O1 . Sr1 . O1 25_556 98.11(8) yes
O4 . Sr1 . O1 25_556 78.96(6) yes
O3 . Sr1 . O1 25_556 115.67(4) yes
O2 188_554 Sr1 . O1 25_556 162.43(7) yes
O2 171_555 Sr1 . O2 25_556 94.71(10) yes
O2 171_555 Sr1 . O1 25_556 90.80(6) yes
O2 25_556 Sr1 . O1 25_556 49.02(5) yes
C1 . O1 . Sr1 . 95.01(13) yes
C1 . O2 . Sr1 . 93.16(15) yes
C1 . O2 . Sr1 174_554 156.14(18) yes
Sr1 . O2 . Sr1 174_554 95.85(6) yes
Sr1 . O3 . Sr1 174_554 90.000(4) yes
Sr1 . O3 . Sr1 8_556 179.996 yes
Sr1 174_554 O3 . Sr1 8_556 90.000(4) yes
Sr1 . O3 . Sr1 171_555 90.000 yes
Sr1 174_554 O3 . Sr1 171_555 179.996 yes
Sr1 8_556 O3 . Sr1 171_555 90.000(4) yes
C7 25_556 O4 . C7 . 55.1(6) yes
C7 25_556 O4 . Sr1 . 148.7(3) yes
C7 . O4 . Sr1 . 148.7(3) yes
C12 9_555 O6 . C12 17_555 51.5(5) yes
C12 9_555 O6 . C12 . 51.5(5) yes
C12 17_555 O6 . C12 . 51.5(5) yes
C18 9_555 O8 . C18 17_555 43.2(7) yes
C18 9_555 O8 . C18 . 43.2(7) yes
C18 17_555 O8 . C18 . 43.2(7) yes
C4 . N1 . H11 . 119.9 no
C4 . N1 . H12 . 120.1 no
H11 . N1 . H12 . 120.0 no
C8 25_556 N2 . C7 25_556 104.7(3) yes
C8 25_556 N2 . C7 . 155.1(4) yes
C7 25_556 N2 . C7 . 50.6(6) yes
C8 25_556 N2 . C8 . 99.9(4) yes
C7 25_556 N2 . C8 . 155.1(4) yes
C7 . N2 . C8 . 104.7(3) yes
C14 9_555 N3 . C14 17_555 53.1(9) yes
C14 9_555 N3 . C13 17_555 76.8(9) yes
C14 17_555 N3 . C13 17_555 119.7(9) yes
C14 9_555 N3 . C13 9_555 119.7(9) yes
C14 17_555 N3 . C13 9_555 71.3(9) yes
C13 17_555 N3 . C13 9_555 119.96(5) yes
C14 9_555 N3 . C12 9_555 121.9(6) yes
C14 17_555 N3 . C12 9_555 163.3(8) yes
C13 17_555 N3 . C12 9_555 69.3(8) yes
C13 9_555 N3 . C12 9_555 117.9(8) yes
C14 9_555 N3 . C12 17_555 140.0(8) yes
C14 17_555 N3 . C12 17_555 121.9(6) yes
C13 17_555 N3 . C12 17_555 117.9(8) yes
C13 9_555 N3 . C12 17_555 86.5(9) yes
C12 9_555 N3 . C12 17_555 49.3(5) yes
C14 9_555 N3 . C12 . 163.3(8) yes
C14 17_555 N3 . C12 . 140.0(8) yes
C13 17_555 N3 . C12 . 86.5(9) yes
C13 9_555 N3 . C12 . 69.3(8) yes
C12 9_555 N3 . C12 . 49.3(5) yes
C14 9_555 N3 . C13 . 71.3(9) yes
C14 17_555 N3 . C13 . 76.8(9) yes
C13 17_555 N3 . C13 . 119.96(5) yes
C13 9_555 N3 . C13 . 119.96(5) yes
C12 9_555 N3 . C13 . 86.5(9) yes
C14 9_555 N3 . C14 . 53.1(9) yes
C14 17_555 N3 . C14 . 53.1(9) yes
C13 17_555 N3 . C14 . 71.3(9) yes
C13 9_555 N3 . C14 . 76.8(9) yes
C12 9_555 N3 . C14 . 140.0(8) yes
C12 17_555 N3 . C12 . 49.3(5) yes
C12 17_555 N3 . C13 . 69.3(8) yes
C12 . N3 . C13 . 117.9(8) yes
C12 17_555 N3 . C14 . 163.3(8) yes
C12 . N3 . C14 . 121.9(6) yes
C13 . N3 . C14 . 119.7(9) yes
C9 . N4 . C10 . 119.3(10) yes
C9 . N4 . C11 . 121.5(10) yes
C10 . N4 . C11 . 119.2(9) yes
C15 . N5 . C16 . 122.9(8) yes
C15 . N5 . C17 . 115.8(7) yes
C16 . N5 . C17 . 121.0(10) yes
O2 . C1 . O1 . 122.6(2) yes
O2 . C1 . C2 . 118.0(2) yes
O1 . C1 . C2 . 119.4(2) yes
C1 . C2 . C6 166_554 120.6(2) yes
C1 . C2 . C3 . 119.7(2) yes
C6 166_554 C2 . C3 . 119.5(2) yes
C2 . C3 . C4 . 120.1(3) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 119.9 no
N1 . C4 . C3 . 118.6(3) yes
N1 . C4 . C5 . 120.8(3) yes
C3 . C4 . C5 . 120.5(2) yes
C4 . C5 . C5 166_554 119.1(3) yes
C4 . C5 . C6 . 121.8(2) yes
C5 166_554 C5 . C6 . 119.0(3) yes
C5 . C6 . C2 166_554 121.4(2) yes
C5 . C6 . H61 . 119.1 no
C2 166_554 C6 . H61 . 119.5 no
N2 . C7 . O4 . 126.8(5) yes
N2 . C7 . H71 . 116.6 no
O4 . C7 . H71 . 116.2 no
N2 . C8 . H81 . 108.9 no
N2 . C8 . H82 . 110.1 no
H81 . C8 . H82 . 109.5 no
N2 . C8 . H83 . 109.4 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
N4 . C9 . O5 . 120.8(12) yes
N4 . C9 . H91 . 119.6 no
O5 . C9 . H91 . 119.6 no
N4 . C10 . H103 74_565 109.5 no
N4 . C10 . H101 . 109.4 no
H103 74_565 C10 . H101 . 109.5 no
N4 . C10 . H103 . 109.5 no
H103 74_565 C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
N4 . C11 . H113 74_565 109.3 no
N4 . C11 . H111 . 109.8 no
H113 74_565 C11 . H111 . 109.5 no
N4 . C11 . H113 . 109.3 no
H113 74_565 C11 . H113 . 109.4 no
H111 . C11 . H113 . 109.5 no
N3 . C12 . O6 . 121.1(6) yes
N3 . C12 . H121 . 119.4 no
O6 . C12 . H121 . 119.5 no
N3 . C13 . H131 . 109.5 no
N3 . C13 . H132 . 109.7 no
H131 . C13 . H132 . 109.5 no
N3 . C13 . H133 . 109.2 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
N3 . C14 . H142 9_555 106.2 no
N3 . C14 . H141 . 109.9 no
H142 9_555 C14 . H141 . 123.2 no
N3 . C14 . H142 . 108.9 no
H142 9_555 C14 . H142 . 98.2 no
H141 . C14 . H142 . 109.5 no
N5 77_555 C15 . N5 129_555 81.3(3) yes
N5 77_555 C15 . N5 . 134.3(9) yes
N5 129_555 C15 . N5 . 81.3(3) yes
N5 77_555 C15 . N5 182_554 81.3(3) yes
N5 129_555 C15 . N5 182_554 134.3(9) yes
N5 . C15 . N5 182_554 81.3(3) yes
N5 77_555 C15 . H154 129_555 82.8 no
N5 129_555 C15 . H154 129_555 141.2 no
N5 . C15 . H154 129_555 85.0 no
N5 182_554 C15 . H154 129_555 7.1 no
N5 77_555 C15 . H154 182_554 85.0 no
N5 129_555 C15 . H154 182_554 7.1 no
N5 . C15 . H154 182_554 82.8 no
N5 182_554 C15 . H154 182_554 141.2 no
H154 129_555 C15 . H154 182_554 148.2 no
N5 77_555 C15 . H154 77_555 141.2 no
N5 129_555 C15 . H154 77_555 85.0 no
N5 . C15 . H154 77_555 7.1 no
N5 182_554 C15 . H154 77_555 82.8 no
H154 129_555 C15 . H154 77_555 85.7 no
N5 77_555 C15 . O7 . 112.9(4) yes
N5 129_555 C15 . O7 . 112.9(4) yes
N5 . C15 . O7 . 112.9(4) yes
N5 182_554 C15 . O7 . 112.9(4) yes
H154 129_555 C15 . O7 . 105.9 no
N5 77_555 C15 . H154 . 7.1 no
N5 129_555 C15 . H154 . 82.8 no
N5 . C15 . H154 . 141.2 no
N5 182_554 C15 . H154 . 85.0 no
H154 129_555 C15 . H154 . 85.7 no
H154 182_554 C15 . H154 77_555 85.7 no
H154 182_554 C15 . O7 . 105.9 no
H154 77_555 C15 . O7 . 105.9 no
H154 182_554 C15 . H154 . 85.7 no
H154 77_555 C15 . H154 . 148.2 no
O7 . C15 . H154 . 105.9 no
N5 . C16 . H161 . 108.6 no
N5 . C16 . H162 . 108.9 no
H161 . C16 . H162 . 109.5 no
N5 . C16 . H163 . 110.9 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
N5 . C17 . H171 . 103.1 no
N5 . C17 . H172 . 110.7 no
H171 . C17 . H172 . 110.2 no
N5 . C17 . H173 . 112.4 no
H171 . C17 . H173 . 110.9 no
H172 . C17 . H173 . 109.5 no
O8 . C18 . C18 9_555 68.4(3) yes
O8 . C18 . C18 17_555 68.4(3) yes
C18 9_555 C18 . C18 17_555 60.000 yes
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
N1 . H11 . O1 9_555 157 0.81 2.23 2.994(11) yes
N1 . H12 . O6 . 167 0.81 2.30 3.093(11) yes
N1 . H12 . C12 17_555 162 0.81 2.54 3.325(11) yes
C10 . H103 . C8 189_555 167 0.95 2.26 3.196(11) yes
C15 . H154 . C16 77_555 146 0.85 1.71 2.460(11) yes
C15 . H154 . C17 77_555 121 0.85 1.82 2.373(11) yes
C16 . H161 . C1 85_555 124 0.95 2.47 3.100(11) yes
C16 . H162 . C6 77_555 132 0.95 2.34 3.058(11) yes
C17 . H171 . N6 17_555 132 1.01 2.35 3.118(11) yes
C20 121_555 H171 . N5 . 128 1.14 1.96 2.816(11) yes
C20 121_555 H171 . N5 77_555 157 1.14 2.35 3.431(11) yes
C20 121_555 H171 . N5 129_555 156 1.14 2.11 3.186(11) yes
C20 121_555 H171 . N5 182_554 131 1.14 2.21 3.090(11) yes
C17 . H171 . C17 77_555 153 1.01 1.66 2.603(11) yes
C17 . H171 . C18 . 152 1.01 2.43 3.354(11) yes
C17 . H171 . C18 182_554 121 1.01 2.17 2.830(11) yes
C20 121_555 H171 . C15 . 160 1.14 2.29 3.389(11) yes
C17 . H171 . C20 174_554 153 1.01 1.52 2.467(11) yes
C20 121_555 H171 . C17 77_555 122 1.14 1.66 2.467(11) yes


####################################################################### 
# 
# 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_I_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2033673'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-21 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                   16.604(3)
_cell_length_b                   16.604(3)
_cell_length_c                   18.804(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5184(2)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-y,x,z
y,-x,-z
-y+1/2,x+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2
y,-x,z
-y,x,-z
y+1/2,-x+1/2,z+1/2
-y+1/2,x+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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ba -0.3244 2.2819 20.3361 3.2160 19.2970 0.2756 10.8880 20.2073 2.6959 167.2020
2.7731 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sr -1.5307 3.2498 17.5663 1.5564 9.8184 14.0988 5.4220 0.1664 2.6694 132.3760
2.5064 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ca 0.2262 0.3064 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.4370
1.3751 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
La -0.2871 2.4523 20.5780 2.9482 19.5990 0.2445 11.3727 18.7726 3.2872 133.1240
2.1468 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C80 H80 Ba8 Ca1 Cl8 K1 La1 N16 O16 Sr1 
# Dc =      2.06 Fooo =   3036.00 Mu =     42.58 M =   3209.66
# Found Formula = C69 H73 Ba5 Cl3 N15 O29 
# Dc =      1.52 FOOO =   2310.00 Mu =     20.20 M =   2369.48

_chemical_formula_sum            'C69 H73 Ba5 Cl3 N15 O29'
_chemical_formula_moiety         'C69 H73 Ba5 Cl3 N15 O29'
_chemical_compound_source        ?
_chemical_formula_weight         2369.48


_cell_measurement_reflns_used    336
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    130

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.140
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.220

_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2310
_exptl_absorpt_coefficient_mu    2.020

# Sheldrick geometric approximatio 0.72 0.75 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.75
_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      130
_diffrn_reflns_number            14062
_reflns_number_total             2536
_diffrn_reflns_av_R_equivalents  0.038
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2536 
# Theoretical number of reflections is about 4929 


_diffrn_reflns_theta_min         1.636
_diffrn_reflns_theta_max         25.721
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        25.207
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -13
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.97
_oxford_diffrn_Wilson_scale      733.61

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

_refine_diff_density_min         -0.64
_refine_diff_density_max         0.84


# 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         1696
_refine_ls_number_restraints     20
_refine_ls_number_parameters     164
_oxford_refine_ls_R_factor_ref   0.0413
_refine_ls_wR_factor_ref         0.0787
_refine_ls_goodness_of_fit_ref   0.9472
_refine_ls_shift/su_max          0.0008557
_refine_ls_shift/su_mean         0.0000270


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2527
_refine_ls_R_factor_all          0.0787
_refine_ls_wR_factor_all         0.0836

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1696
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_gt          0.0787

# 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: 
 4.61 4.93 2.75 
;

# 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
Ba1 Ba 0.82242(3) -0.06194(3) 0.0000 0.0417 1.0000 Uani S T . . . .
Ba2 Ba 1.0000 0.0000 0.16611(8) 0.0451 0.5000 Uani S T . . . .
Cl1 Cl 1.0000 0.0000 0.0000 0.0467 1.0000 Uani S T . . . .
Cl2 Cl 0.5000 0.0000 0.2500 0.0475 1.0000 Uani S T . . . .
O1 O 0.7492(3) 0.0071(2) 0.1078(2) 0.0533 1.0000 Uani . . . . . .
O2 O 0.8555(3) 0.0789(2) 0.0847(2) 0.0515 1.0000 Uani . . . . . .
O3 O 0.7200(4) -0.1892(4) 0.000000(10) 0.0660 1.0000 Uani S T . . . .
O4 O 0.9306(11) 0.0178(11) 0.2921(10) 0.062(5) 0.2500 Uiso . . . . . .
O5 O 0.7098(5) 0.0953(5) 0.4092(5) 0.059(2) 0.5000 Uiso . . . . . .
O6 O 0.0000 0.0000 0.5000 0.0621 1.0000 Uani DS T . . . .
O7 O 0.1911(19) 0.1600(16) 0.5000 0.085(9) 0.2500 Uiso DS . . . . .
O8 O 0.4497(14) 0.0816(14) 0.5000 0.050(6) 0.2500 Uiso DS . . . . .
N1 N 0.9143(3) 0.3300(3) 0.2224(3) 0.0524 1.0000 Uani . . . . . .
N2 N 0.8140(8) 0.0531(8) 0.3483(7) 0.075(3) 0.5000 Uiso . . . . . .
N3 N 0.3127(11) 0.1213(11) 0.5000 0.070(5) 0.5000 Uiso S . . . . .
N4 N 0.1208(14) -0.0647(14) 0.5000 0.073(9) 0.2500 Uiso DS . . . . .
C1 C 0.7966(4) 0.0637(3) 0.1206(3) 0.0464 1.0000 Uani . . . . . .
C2 C 0.7616(3) 0.1258(3) 0.1691(3) 0.0382 1.0000 Uani . . . . . .
C3 C 0.8112(3) 0.1911(3) 0.1888(3) 0.0434 1.0000 Uani . . . . . .
C4 C 0.7893(3) 0.2516(3) 0.2369(3) 0.0451 1.0000 Uani . . . . . .
C5 C 0.8409(3) 0.3145(4) 0.2563(3) 0.0474 1.0000 Uani . . . . . .
C6 C 0.8171(4) 0.3725(4) 0.3064(3) 0.0497 1.0000 Uani . . . . . .
C7 C 0.8558(9) 0.0037(8) 0.2988(8) 0.063(4) 0.5000 Uiso . . . . . .
C8 C 0.7370(9) 0.0453(9) 0.3625(7) 0.062(3) 0.5000 Uiso . . . . . .
C9 C 0.8621(10) 0.1138(10) 0.3843(9) 0.078(4) 0.5000 Uiso . . . . . .
C10 C 0.3759(13) 0.0589(14) 0.500000(7) 0.069(5) 0.5000 Uiso DS . . . . .
C11 C 0.2369(12) 0.0995(12) 0.500000(7) 0.061(5) 0.5000 Uiso DS . . . . .
C12 C 0.3347(15) 0.2083(14) 0.500000(7) 0.082(7) 0.5000 Uiso S . . . . .
C13 C 0.0413(14) -0.0622(9) 0.500000(7) 0.078(13) 0.2500 Uiso DS . . . . .
C14 C 0.167(2) 0.011(2) 0.500000(7) 0.070(11) 0.2500 Uiso DS . . . . .
C15 C 0.166(3) -0.141(2) 0.500000(7) 0.094(16) 0.2500 Uiso DS . . . . .
H11 H 0.9353 0.2931 0.1957 0.0580 1.0000 Uiso R . . . . .
H12 H 0.9447 0.3675 0.2389 0.0590 1.0000 Uiso R . . . . .
H31 H 0.8627 0.1961 0.1673 0.0523 1.0000 Uiso R . . . . .
H61 H 0.8515 0.4161 0.3186 0.0589 1.0000 Uiso R . . . . .
H71 H 0.8254 -0.0395 0.2734 0.0653 0.5000 Uiso R . . . . .
H81 H 0.7060 0.0051 0.3415 0.0660 0.5000 Uiso R . . . . .
H91 H 0.8941 0.1419 0.3498 0.0810 0.5000 Uiso R . . . . .
H92 H 0.8968 0.0915 0.4203 0.0810 0.5000 Uiso R . . . . .
H93 H 0.8253 0.1509 0.4063 0.0810 0.5000 Uiso R . . . . .
H101 H 0.3617 0.0019 0.5000 0.0818 0.5000 Uiso RS . . . . .
H111 H 0.2183 0.0442 0.5000 0.0774 0.5000 Uiso RS . . . . .
H122 H 0.3917 0.2131 0.5000 0.0997 0.5000 Uiso RS . . . . .
H123 H 0.3134 0.2336 0.4587 0.0997 0.5000 Uiso R . . . . .
H141 H 0.2202 0.0064 0.5000 0.0883 0.2500 Uiso RS . . . . .
H146 H 0.0149 -0.1098 0.5000 0.0864 0.2500 Uiso RS . . . . .
H147 H 0.1488 0.0445 0.4587 0.0883 0.2500 Uiso R . . . . .
H32 H 0.6980 -0.1679 -0.0305 0.0860 0.5000 Uiso R . . . . .
H151 H 0.1285 -0.1839 0.5000 0.1465 0.2500 Uiso RS . . . . .
H153 H 0.1989 -0.1440 0.4587 0.1465 0.2500 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.057093(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
Ba1 . O1 10_555 2.627(4) yes
Ba1 . O1 . 2.627(4) yes
Ba1 . O2 . 2.883(4) yes
Ba1 . O2 10_555 2.883(4) yes
Ba1 . O3 . 2.713(6) yes
Ba1 . O2 14_645 2.665(4) yes
Ba1 . O2 5_645 2.665(4) yes
Ba1 . Cl1 . 3.1228(7) yes
Ba2 . O4 13_665 2.651(19) yes
Ba2 . O4 5_645 2.651(19) yes
Ba2 . O4 9_755 2.651(19) yes
Ba2 . O4 . 2.651(19) yes
Ba2 . O2 . 3.132(5) yes
Ba2 . O2 13_665 3.132(5) yes
Ba2 . O2 9_755 3.132(5) yes
Ba2 . O2 5_645 3.132(5) yes
O1 . C1 . 1.248(7) yes
O2 . C1 . 1.216(6) yes
O3 . H32 10_555 0.766 no
O3 . H32 . 0.766 no
O4 . C7 . 1.27(2) yes
O5 . C8 . 1.288(15) yes
O6 . C13 2_556 1.2400(10) yes
O6 . C13 5_555 1.2400(10) yes
O6 . C13 13_555 1.2400(10) yes
O6 . C13 . 1.2400(10) yes
O7 . C11 . 1.2600(10) yes
O8 . C10 . 1.28(3) yes
N1 . C5 . 1.400(7) yes
N1 . H11 . 0.865 no
N1 . H12 . 0.860 no
N2 . C7 . 1.423(18) yes
N2 . C8 . 1.313(18) yes
N2 . C9 . 1.453(19) yes
N3 . C10 . 1.47(3) yes
N3 . C11 . 1.31(2) yes
N3 . C12 . 1.49(3) yes
N4 . C13 . 1.3200(10) yes
N4 . C14 . 1.4700(10) yes
N4 . C15 . 1.4700(10) yes
C1 . C2 . 1.493(7) yes
C2 . C6 4_655 1.385(7) yes
C2 . C3 . 1.412(8) yes
C3 . C4 . 1.398(8) yes
C3 . H31 . 0.950 no
C4 . C4 4_655 1.398(11) yes
C4 . C5 . 1.399(8) yes
C5 . C6 . 1.404(8) yes
C6 . H61 . 0.950 no
C7 . H71 . 0.998 no
C8 . H81 . 0.932 no
C9 . H91 . 0.960 no
C9 . H92 . 0.962 no
C9 . H93 . 0.963 no
C10 . H101 . 0.974 no
C11 . H111 . 0.969 no
C12 . H123 10_556 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . H146 . 0.904 no
C14 . H147 10_556 1.002 no
C14 . H141 . 0.886 no
C14 . H147 . 1.002 no
C15 . H153 10_556 0.950 no
C15 . H151 . 0.950 no
C15 . H153 . 0.950 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 10_555 Ba1 . O1 . 101.0(2) yes
O1 10_555 Ba1 . O2 . 99.26(12) yes
O1 . Ba1 . O2 . 46.18(12) yes
O1 10_555 Ba1 . O2 10_555 46.18(12) yes
O1 . Ba1 . O2 10_555 99.26(12) yes
O2 . Ba1 . O2 10_555 67.12(16) yes
O1 10_555 Ba1 . O3 . 92.86(13) yes
O1 . Ba1 . O3 . 92.86(13) yes
O2 . Ba1 . O3 . 138.72(11) yes
O2 10_555 Ba1 . O3 . 138.72(11) yes
O1 10_555 Ba1 . O2 14_645 92.71(14) yes
O1 . Ba1 . O2 14_645 165.99(13) yes
O2 . Ba1 . O2 14_645 129.08(15) yes
O2 10_555 Ba1 . O2 14_645 88.25(18) yes
O3 . Ba1 . O2 14_645 89.14(15) yes
O1 10_555 Ba1 . O2 5_645 165.99(13) yes
O1 . Ba1 . O2 5_645 92.71(14) yes
O2 . Ba1 . O2 5_645 88.25(18) yes
O2 10_555 Ba1 . O2 5_645 129.08(15) yes
O3 . Ba1 . O2 5_645 89.14(15) yes
O1 10_555 Ba1 . Cl1 . 107.04(10) yes
O1 . Ba1 . Cl1 . 107.04(10) yes
O2 . Ba1 . Cl1 . 63.44(8) yes
O2 10_555 Ba1 . Cl1 . 63.44(8) yes
O3 . Ba1 . Cl1 . 148.07(15) yes
O2 14_645 Ba1 . O2 5_645 73.44(18) yes
O2 14_645 Ba1 . Cl1 . 65.72(8) yes
O2 5_645 Ba1 . Cl1 . 65.72(8) yes
O4 13_665 Ba2 . O4 5_645 53.3(8) yes
O4 13_665 Ba2 . O4 9_755 37.0(5) yes
O4 5_645 Ba2 . O4 9_755 37.0(5) yes
O4 13_665 Ba2 . O4 . 37.0(5) yes
O4 5_645 Ba2 . O4 . 37.0(5) yes
O4 9_755 Ba2 . O4 . 53.3(8) yes
O4 13_665 Ba2 . O2 . 109.9(4) yes
O4 5_645 Ba2 . O2 . 122.2(4) yes
O4 9_755 Ba2 . O2 . 144.7(4) yes
O4 . Ba2 . O2 . 93.3(4) yes
O4 13_665 Ba2 . O2 13_665 93.3(4) yes
O4 5_645 Ba2 . O2 13_665 144.7(4) yes
O4 9_755 Ba2 . O2 13_665 109.9(4) yes
O4 . Ba2 . O2 13_665 122.2(4) yes
O2 . Ba2 . O2 13_665 76.20(7) yes
O4 13_665 Ba2 . O2 9_755 122.2(4) yes
O4 5_645 Ba2 . O2 9_755 109.9(4) yes
O4 9_755 Ba2 . O2 9_755 93.3(4) yes
O4 . Ba2 . O2 9_755 144.7(4) yes
O2 . Ba2 . O2 9_755 121.52(15) yes
O4 13_665 Ba2 . O2 5_645 144.7(4) yes
O4 5_645 Ba2 . O2 5_645 93.3(4) yes
O4 9_755 Ba2 . O2 5_645 122.2(4) yes
O4 . Ba2 . O2 5_645 109.9(4) yes
O2 . Ba2 . O2 5_645 76.20(7) yes
O2 13_665 Ba2 . O2 9_755 76.20(7) yes
O2 13_665 Ba2 . O2 5_645 121.52(15) yes
O2 9_755 Ba2 . O2 5_645 76.20(7) yes
Ba1 . Cl1 . Ba1 13_665 90.000 yes
Ba1 . Cl1 . Ba1 2_755 179.996 yes
Ba1 13_665 Cl1 . Ba1 2_755 90.000 yes
Ba1 . Cl1 . Ba1 14_645 90.000 yes
Ba1 13_665 Cl1 . Ba1 14_645 179.996 yes
Ba1 2_755 Cl1 . Ba1 14_645 90.000 yes
Ba1 . O1 . C1 . 100.7(3) yes
C1 . O2 . Ba2 . 105.0(4) yes
C1 . O2 . Ba1 . 89.1(3) yes
Ba2 . O2 . Ba1 . 94.40(11) yes
C1 . O2 . Ba1 6_665 150.9(4) yes
Ba2 . O2 . Ba1 6_665 98.94(13) yes
Ba1 . O2 . Ba1 6_665 105.45(13) yes
H32 10_555 O3 . H32 . 96.9 no
H32 10_555 O3 . Ba1 . 86.4 no
H32 . O3 . Ba1 . 86.4 no
Ba2 . O4 . C7 . 119.5(13) yes
C13 2_556 O6 . C13 5_555 90.000(8) yes
C13 2_556 O6 . C13 13_555 90.000(19) yes
C13 5_555 O6 . C13 13_555 179.991 yes
C13 2_556 O6 . C13 . 179.991 yes
C13 5_555 O6 . C13 . 90.000(8) yes
C13 13_555 O6 . C13 . 90.000(19) yes
C5 . N1 . H11 . 119.1 no
C5 . N1 . H12 . 118.7 no
H11 . N1 . H12 . 119.0 no
C7 . N2 . C8 . 123.5(13) yes
C7 . N2 . C9 . 115.9(13) yes
C8 . N2 . C9 . 120.6(14) yes
C10 . N3 . C11 . 119.2(18) yes
C10 . N3 . C12 . 120.5(18) yes
C11 . N3 . C12 . 120.2(18) yes
C13 . N4 . C14 . 119.7(10) yes
C13 . N4 . C15 . 123(3) yes
C14 . N4 . C15 . 118(3) yes
O1 . C1 . O2 . 123.8(6) yes
O1 . C1 . C2 . 113.1(5) yes
O2 . C1 . C2 . 120.6(5) yes
C1 . C2 . C6 4_655 125.7(5) yes
C1 . C2 . C3 . 117.6(5) yes
C6 4_655 C2 . C3 . 116.5(5) yes
C2 . C3 . C4 . 124.8(5) yes
C2 . C3 . H31 . 118.7 no
C4 . C3 . H31 . 116.5 no
C3 . C4 . C4 4_655 116.4(6) yes
C3 . C4 . C5 . 123.1(5) yes
C4 4_655 C4 . C5 . 120.4(7) yes
N1 . C5 . C4 . 123.4(5) yes
N1 . C5 . C6 . 115.2(5) yes
C4 . C5 . C6 . 121.1(5) yes
C5 . C6 . C2 4_655 120.2(5) yes
C5 . C6 . H61 . 121.0 no
C2 4_655 C6 . H61 . 118.1 no
N2 . C7 . O4 . 115.8(15) yes
N2 . C7 . H71 . 118.7 no
O4 . C7 . H71 . 125.5 no
N2 . C8 . O5 . 114.6(13) yes
N2 . C8 . H81 . 121.5 no
O5 . C8 . H81 . 123.9 no
N2 . C9 . H91 . 109.0 no
N2 . C9 . H92 . 113.0 no
H91 . C9 . H92 . 109.4 no
N2 . C9 . H93 . 107.1 no
H91 . C9 . H93 . 109.3 no
H92 . C9 . H93 . 109.0 no
N3 . C10 . O8 . 118(2) yes
N3 . C10 . H101 . 120.7 no
O8 . C10 . H101 . 121.1 no
N3 . C11 . O7 . 111(2) yes
N3 . C11 . H111 . 124.6 no
O7 . C11 . H111 . 124.4 no
N3 . C12 . H123 10_556 109.7 no
N3 . C12 . H122 . 109.0 no
H123 10_556 C12 . H122 . 109.5 no
N3 . C12 . H123 . 109.7 no
H123 10_556 C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
N4 . C13 . O6 . 125.4(18) yes
N4 . C13 . H146 . 117.3 no
O6 . C13 . H146 . 117.3 no
N4 . C14 . H147 10_556 108.5 no
N4 . C14 . H141 . 116.7 no
H147 10_556 C14 . H141 . 110.3 no
N4 . C14 . H147 . 108.5 no
H147 10_556 C14 . H147 . 101.4 no
H141 . C14 . H147 . 110.3 no
N4 . C15 . H153 10_556 110.1 no
N4 . C15 . H151 . 108.2 no
H153 10_556 C15 . H151 . 109.5 no
N4 . C15 . H153 . 110.1 no
H153 10_556 C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.5 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
N1 . H11 . O1 13_665 154 0.86 2.16 2.957(2) yes
O3 . H32 . O5 15_554 128 0.77 2.16 2.706(2) yes


