# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_cpd1
_database_code_depnum_ccdc_archive 'CCDC 1557291'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2018-01-29 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                   15.9036(4)
_cell_length_b                   11.4442(3)
_cell_length_c                   17.4141(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3169.42(9)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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

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 0.0181 0.0091 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'
O 0.0492 0.0322 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'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 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'
Cl 0.3639 0.7018 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'


_cell_formula_units_Z            8

# Given Formula = C18 H18 Cu1 N2 O2 
# Dc =      1.50 Fooo =   1480.00 Mu =     20.33 M =    357.90
# Found Formula = C18 H18 Cu1 N2 O2 
# Dc =      1.50 FOOO =   1480.00 Mu =     20.33 M =    357.90

_chemical_formula_sum            'C18 H18 Cu1 N2 O2'
_chemical_formula_moiety         'C18 H18 Cu1 N2 O2'
_chemical_compound_source        ?
_chemical_formula_weight         357.90


_cell_measurement_reflns_used    31426
_cell_measurement_theta_min      4
_cell_measurement_theta_max      61
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            'dark violet'
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_max          0.300

_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    2.033

# Sheldrick geometric approximatio 0.54 0.67 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.67
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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      100
_diffrn_reflns_number            45455
_reflns_number_total             2408
_diffrn_reflns_av_R_equivalents  0.018
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2408 
# Theoretical number of reflections is about 4824 


_diffrn_reflns_theta_min         5.079
_diffrn_reflns_theta_max         60.834
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        60.834
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              0
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              19

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

_refine_diff_density_min         -0.79
_refine_diff_density_max         0.23


# 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>3.0\s(I)
_refine_ls_number_reflns         2375
_refine_ls_number_restraints     0
_refine_ls_number_parameters     208
_oxford_refine_ls_R_factor_ref   0.0258
_refine_ls_wR_factor_ref         0.0324
_refine_ls_goodness_of_fit_ref   0.9698
_refine_ls_shift/su_max          0.0006654
_refine_ls_shift/su_mean         0.0000633


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        2396
_refine_ls_R_factor_all          0.0260
_refine_ls_wR_factor_all         0.0324

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2388
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_gt          0.0324

# 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 F
_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: 
 9.00 7.31 7.92 2.53 
;

# 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
Cu1 Cu 0.132337(10) 0.465525(14) 0.509948(11) 0.0115 1.0000 Uani . . . . . .
C1 C 0.24281(7) 0.45137(10) 0.37998(7) 0.0130 1.0000 Uani . . . . . .
C2 C 0.27558(7) 0.50033(11) 0.31177(7) 0.0170 1.0000 Uani . . . . . .
C3 C 0.33352(8) 0.44100(11) 0.26754(7) 0.0178 1.0000 Uani . . . . . .
C4 C 0.36278(7) 0.33054(11) 0.28911(8) 0.0177 1.0000 Uani . . . . . .
C5 C 0.33062(7) 0.28017(10) 0.35439(7) 0.0157 1.0000 Uani . . . . . .
C6 C 0.26943(6) 0.33692(10) 0.39993(6) 0.0127 1.0000 Uani . . . . . .
C7 C 0.23534(7) 0.27157(9) 0.46343(7) 0.0136 1.0000 Uani . . . . . .
C8 C 0.14943(8) 0.23588(10) 0.57561(6) 0.0159 1.0000 Uani . . . . . .
C9 C 0.06016(7) 0.28017(10) 0.59492(7) 0.0151 1.0000 Uani . . . . . .
C10 C 0.00808(7) 0.46896(10) 0.63097(7) 0.0139 1.0000 Uani . . . . . .
C11 C 0.00171(7) 0.59472(10) 0.62897(6) 0.0141 1.0000 Uani . . . . . .
C12 C 0.05312(7) 0.66568(11) 0.58055(7) 0.0146 1.0000 Uani . . . . . .
C13 C -0.05673(7) 0.64846(11) 0.67854(7) 0.0169 1.0000 Uani . . . . . .
C14 C -0.06558(7) 0.76773(11) 0.68223(7) 0.0196 1.0000 Uani . . . . . .
C15 C -0.01397(8) 0.83766(11) 0.63613(7) 0.0201 1.0000 Uani . . . . . .
C16 C 0.04395(8) 0.78843(10) 0.58743(7) 0.0181 1.0000 Uani . . . . . .
C17 C 0.21032(7) 0.25861(12) 0.64184(7) 0.0205 1.0000 Uani . . . . . .
C18 C 0.14464(8) 0.10542(11) 0.55736(8) 0.0233 1.0000 Uani . . . . . .
N1 N 0.17773(6) 0.30867(9) 0.50942(5) 0.0133 1.0000 Uani . . . . . .
N2 N 0.05862(6) 0.40820(8) 0.58987(5) 0.0136 1.0000 Uani . . . . . .
O1 O 0.18947(5) 0.51362(7) 0.42035(5) 0.0152 1.0000 Uani . . . . . .
O2 O 0.10681(5) 0.62496(7) 0.53065(5) 0.0168 1.0000 Uani . . . . . .
H21 H 0.2568 0.5762 0.2958 0.0201 1.0000 Uiso R . . . . .
H31 H 0.3538 0.4758 0.2199 0.0215 1.0000 Uiso R . . . . .
H41 H 0.4049 0.2919 0.2581 0.0219 1.0000 Uiso R . . . . .
H51 H 0.3492 0.2026 0.3706 0.0181 1.0000 Uiso R . . . . .
H71 H 0.2571 0.1943 0.4724 0.0166 1.0000 Uiso R . . . . .
H91 H 0.0436 0.2544 0.6469 0.0181 1.0000 Uiso R . . . . .
H92 H 0.0206 0.2490 0.5565 0.0180 1.0000 Uiso R . . . . .
H101 H -0.0282 0.4283 0.6669 0.0178 1.0000 Uiso R . . . . .
H131 H -0.0903 0.6003 0.7096 0.0218 1.0000 Uiso R . . . . .
H141 H -0.1061 0.8026 0.7147 0.0234 1.0000 Uiso R . . . . .
H151 H -0.0197 0.9206 0.6379 0.0249 1.0000 Uiso R . . . . .
H161 H 0.0777 0.8378 0.5579 0.0227 1.0000 Uiso R . . . . .
H171 H 0.2668 0.2347 0.6246 0.0315 1.0000 Uiso R . . . . .
H172 H 0.1933 0.2133 0.6860 0.0303 1.0000 Uiso R . . . . .
H173 H 0.2091 0.3412 0.6544 0.0306 1.0000 Uiso R . . . . .
H181 H 0.2018 0.0749 0.5514 0.0346 1.0000 Uiso R . . . . .
H182 H 0.1172 0.0664 0.6010 0.0347 1.0000 Uiso R . . . . .
H183 H 0.1126 0.0972 0.5100 0.0356 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None

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
Cu1 . N1 . 1.9349(10) yes
Cu1 . N2 . 1.9344(9) yes
Cu1 . O1 . 1.8877(8) yes
Cu1 . O2 . 1.9037(8) yes
C1 . C2 . 1.4129(18) yes
C1 . C6 . 1.4196(16) yes
C1 . O1 . 1.3120(15) yes
C2 . C3 . 1.3796(18) yes
C2 . H21 . 0.959 no
C3 . C4 . 1.3984(19) yes
C3 . H31 . 0.975 no
C4 . C5 . 1.3734(18) yes
C4 . H41 . 0.967 no
C5 . C6 . 1.4133(16) yes
C5 . H51 . 0.977 no
C6 . C7 . 1.4409(17) yes
C7 . N1 . 1.2888(16) yes
C7 . H71 . 0.962 no
C8 . C9 . 1.5444(16) yes
C8 . C17 . 1.5283(17) yes
C8 . C18 . 1.5283(17) yes
C8 . N1 . 1.4916(14) yes
C9 . N2 . 1.4680(15) yes
C9 . H91 . 0.988 no
C9 . H92 . 0.985 no
C10 . C11 . 1.4432(18) yes
C10 . N2 . 1.2814(16) yes
C10 . H101 . 0.969 no
C11 . C12 . 1.4279(17) yes
C11 . C13 . 1.4097(17) yes
C12 . C16 . 1.4174(18) yes
C12 . O2 . 1.3043(15) yes
C13 . C14 . 1.3737(19) yes
C13 . H131 . 0.938 no
C14 . C15 . 1.3995(18) yes
C14 . H141 . 0.945 no
C15 . C16 . 1.3730(18) yes
C15 . H151 . 0.954 no
C16 . H161 . 0.933 no
C17 . H171 . 0.986 no
C17 . H172 . 0.965 no
C17 . H173 . 0.970 no
C18 . H181 . 0.980 no
C18 . H182 . 0.983 no
C18 . H183 . 0.974 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
N1 . Cu1 . N2 . 85.12(4) yes
N1 . Cu1 . O1 . 94.99(4) yes
N2 . Cu1 . O1 . 170.19(4) yes
N1 . Cu1 . O2 . 165.86(4) yes
N2 . Cu1 . O2 . 93.42(4) yes
O1 . Cu1 . O2 . 88.84(4) yes
C2 . C1 . C6 . 117.49(11) yes
C2 . C1 . O1 . 118.27(10) yes
C6 . C1 . O1 . 124.24(11) yes
C1 . C2 . C3 . 121.36(11) yes
C1 . C2 . H21 . 119.1 no
C3 . C2 . H21 . 119.5 no
C2 . C3 . C4 . 121.15(11) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 119.2 no
C3 . C4 . C5 . 118.54(11) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 121.9 no
C4 . C5 . C6 . 121.87(11) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 117.7 no
C1 . C6 . C5 . 119.47(10) yes
C1 . C6 . C7 . 123.68(10) yes
C5 . C6 . C7 . 116.81(10) yes
C6 . C7 . N1 . 124.98(10) yes
C6 . C7 . H71 . 117.8 no
N1 . C7 . H71 . 117.2 no
C9 . C8 . C17 . 111.24(10) yes
C9 . C8 . C18 . 108.67(10) yes
C17 . C8 . C18 . 110.77(11) yes
C9 . C8 . N1 . 105.21(9) yes
C17 . C8 . N1 . 107.27(9) yes
C18 . C8 . N1 . 113.57(10) yes
C8 . C9 . N2 . 109.26(9) yes
C8 . C9 . H91 . 110.3 no
N2 . C9 . H91 . 110.4 no
C8 . C9 . H92 . 108.7 no
N2 . C9 . H92 . 108.1 no
H91 . C9 . H92 . 110.1 no
C11 . C10 . N2 . 124.87(10) yes
C11 . C10 . H101 . 116.9 no
N2 . C10 . H101 . 118.2 no
C10 . C11 . C12 . 122.77(11) yes
C10 . C11 . C13 . 117.81(10) yes
C12 . C11 . C13 . 119.40(11) yes
C11 . C12 . C16 . 117.06(11) yes
C11 . C12 . O2 . 124.41(11) yes
C16 . C12 . O2 . 118.53(11) yes
C11 . C13 . C14 . 121.98(12) yes
C11 . C13 . H131 . 118.1 no
C14 . C13 . H131 . 119.9 no
C13 . C14 . C15 . 118.77(11) yes
C13 . C14 . H141 . 121.2 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 120.87(11) yes
C14 . C15 . H151 . 119.6 no
C16 . C15 . H151 . 119.5 no
C12 . C16 . C15 . 121.87(11) yes
C12 . C16 . H161 . 119.6 no
C15 . C16 . H161 . 118.5 no
C8 . C17 . H171 . 107.5 no
C8 . C17 . H172 . 109.4 no
H171 . C17 . H172 . 110.4 no
C8 . C17 . H173 . 108.9 no
H171 . C17 . H173 . 110.9 no
H172 . C17 . H173 . 109.7 no
C8 . C18 . H181 . 108.9 no
C8 . C18 . H182 . 107.7 no
H181 . C18 . H182 . 109.4 no
C8 . C18 . H183 . 107.3 no
H181 . C18 . H183 . 111.2 no
H182 . C18 . H183 . 112.2 no
C8 . N1 . C7 . 120.71(10) yes
C8 . N1 . Cu1 . 113.69(7) yes
C7 . N1 . Cu1 . 125.02(8) yes
C9 . N2 . C10 . 121.24(10) yes
C9 . N2 . Cu1 . 111.81(7) yes
C10 . N2 . Cu1 . 126.73(8) yes
C1 . O1 . Cu1 . 126.57(7) yes
C12 . O2 . Cu1 . 127.46(8) 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
C5 . H51 . O1 8_545 147.0 0.977 2.410 3.2751(17) yes
C7 . H71 . O1 8_545 149.0 0.962 2.413 3.2722(17) yes
C7 . H71 . O2 8_545 132.0 0.962 2.519 3.2383(17) 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_cpd3
_database_code_depnum_ccdc_archive 'CCDC 1557293'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2018-01-29 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                   24.927(5)
_cell_length_b                   47.250(10)
_cell_length_c                   14.055(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16554(3)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2 '
_symmetry_space_group_name_Hall  'F 2 -2d '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y+1/2,z+1/2
x+1/2,y,z+1/2
x+1/2,y+1/2,z
-x,-y,z
-x,-y+1/2,z+1/2
-x+1/2,-y,z+1/2
-x+1/2,-y+1/2,z
-x+1/4,y+1/4,z+1/4
-x+1/4,y+3/4,z+3/4
-x+3/4,y+1/4,z+3/4
-x+3/4,y+3/4,z+1/4
x+1/4,-y+1/4,z+1/4
x+1/4,-y+3/4,z+3/4
x+3/4,-y+1/4,z+3/4
x+3/4,-y+3/4,z+1/4

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'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 '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'
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'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16


_chemical_formula_sum            'C36 H37 Cl4 Cu1 K2 N4 Ni2 O8.5'
_chemical_formula_moiety         'C36 H36 Cl4 Cu K2 N4 Ni2 O8, 0.5(H2 O)'
_chemical_compound_source        ?

_chemical_formula_weight         1062.68


_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2
_cell_measurement_theta_max      28
_cell_measurement_temperature    100

_exptl_crystal_description       planar
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             8624
_exptl_absorpt_coefficient_mu    1.926

# Sheldrick geometric approximatio 0.68 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.94
_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      100
_diffrn_reflns_number            64357
_reflns_number_total             10137
_diffrn_reflns_av_R_equivalents  0.053
# Number of reflections without Friedels Law is 10137 
# Number of reflections with Friedels Law is 5296 
# Theoretical number of reflections is about 5089 


_diffrn_reflns_theta_min         1.718
_diffrn_reflns_theta_max         28.197
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        28.197
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              0
_reflns_limit_h_max              33
_reflns_limit_k_min              0
_reflns_limit_k_max              62
_reflns_limit_l_min              -18
_reflns_limit_l_max              18

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

_refine_diff_density_min         -0.47
_refine_diff_density_max         1.70


# 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>3.0\s(I)
_refine_ls_number_reflns         8550
_refine_ls_number_restraints     5
_refine_ls_number_parameters     517
_oxford_refine_ls_R_factor_ref   0.0311
_refine_ls_wR_factor_ref         0.0342
_refine_ls_goodness_of_fit_ref   1.0690
_refine_ls_shift/su_max          0.0053279
_refine_ls_shift/su_mean         0.0002679


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10107
_refine_ls_R_factor_all          0.0404
_refine_ls_wR_factor_all         0.0464

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8927
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_gt          0.0345

_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_abs_structure_details 'Flack (1983), 4841 Friedel-pairs'
# 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 ad


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.209 0.151 0.796E-01 
;

# 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
Cu1 Cu 0.583606(14) 0.677259(8) 0.67900(4) 0.0134 1.0000 Uani . . . . . .
Ni1 Ni 0.715522(15) 0.574843(8) 0.36284(4) 0.0135 1.0000 Uani . . . . . .
Ni2 Ni 0.613784(15) 0.619053(8) 0.16471(4) 0.0116 1.0000 Uani . . . . . .
C1 C 0.70874(15) 0.69911(7) 0.3692(3) 0.0238 1.0000 Uani . . . . . .
C2 C 0.73397(13) 0.65847(7) 0.2804(2) 0.0174 1.0000 Uani . . . . . .
C3 C 0.75048(15) 0.67465(9) 0.2049(3) 0.0267 1.0000 Uani . . . . . .
C4 C 0.76911(17) 0.66180(9) 0.1210(3) 0.0337 1.0000 Uani . . . . . .
C5 C 0.77096(14) 0.63282(8) 0.1149(3) 0.0259 1.0000 Uani . . . . . .
C6 C 0.75468(13) 0.61585(8) 0.1917(2) 0.0204 1.0000 Uani . . . . . .
C7 C 0.73584(11) 0.62824(7) 0.2765(2) 0.0150 1.0000 Uani . . . . . .
C8 C 0.75845(13) 0.58567(7) 0.1815(2) 0.0203 1.0000 Uani . . . . . .
C9 C 0.75627(16) 0.53735(8) 0.2251(3) 0.0283 1.0000 Uani . . . . . .
C10 C 0.72062(15) 0.51933(8) 0.2892(3) 0.0251 1.0000 Uani . . . . . .
C11 C 0.68655(14) 0.52256(7) 0.4452(3) 0.0207 1.0000 Uani . . . . . .
C12 C 0.66997(13) 0.53542(7) 0.5329(2) 0.0194 1.0000 Uani . . . . . .
C13 C 0.67352(12) 0.56484(6) 0.5476(2) 0.0144 1.0000 Uani . . . . . .
C14 C 0.65038(15) 0.51751(7) 0.6066(3) 0.0274 1.0000 Uani . . . . . .
C15 C 0.63637(17) 0.52864(8) 0.6923(3) 0.0295 1.0000 Uani . . . . . .
C16 C 0.64204(15) 0.55783(8) 0.7100(2) 0.0236 1.0000 Uani . . . . . .
C17 C 0.66099(13) 0.57537(7) 0.6397(2) 0.0169 1.0000 Uani . . . . . .
C18 C 0.66257(14) 0.61551(8) 0.7427(2) 0.0206 1.0000 Uani . . . . . .
C19 C 0.53379(14) 0.69817(7) 0.4496(2) 0.0192 1.0000 Uani . . . . . .
C20 C 0.57073(12) 0.69390(7) 0.2941(2) 0.0147 1.0000 Uani . . . . . .
C21 C 0.56997(13) 0.72278(7) 0.2794(2) 0.0184 1.0000 Uani . . . . . .
C22 C 0.59197(14) 0.73410(7) 0.1960(2) 0.0222 1.0000 Uani . . . . . .
C23 C 0.61351(14) 0.71679(7) 0.1291(2) 0.0222 1.0000 Uani . . . . . .
C24 C 0.61331(13) 0.68704(7) 0.1410(2) 0.0165 1.0000 Uani . . . . . .
C25 C 0.59244(12) 0.67526(6) 0.2252(2) 0.0131 1.0000 Uani . . . . . .
C26 C 0.63314(13) 0.66963(7) 0.0656(2) 0.0174 1.0000 Uani . . . . . .
C29 C 0.62242(13) 0.56236(7) 0.1040(2) 0.0204 1.0000 Uani . . . . . .
C30 C 0.60062(12) 0.55125(7) 0.1912(2) 0.0164 1.0000 Uani . . . . . .
C31 C 0.58741(12) 0.56938(6) 0.2669(2) 0.0147 1.0000 Uani . . . . . .
C32 C 0.59166(14) 0.52171(7) 0.1995(3) 0.0230 1.0000 Uani . . . . . .
C33 C 0.57050(14) 0.51064(7) 0.2822(3) 0.0239 1.0000 Uani . . . . . .
C34 C 0.55648(14) 0.52869(7) 0.3577(3) 0.0227 1.0000 Uani . . . . . .
C35 C 0.56430(12) 0.55736(7) 0.3509(2) 0.0167 1.0000 Uani . . . . . .
C36 C 0.52712(15) 0.56653(8) 0.5040(2) 0.0224 1.0000 Uani . . . . . .
N1 N 0.74495(11) 0.56744(6) 0.2445(2) 0.0195 1.0000 Uani . . . . . .
N2 N 0.70684(10) 0.53616(6) 0.3738(2) 0.0181 1.0000 Uani . . . . . .
N3 N 0.63446(11) 0.64235(6) 0.06612(18) 0.0163 1.0000 Uani . . . . . .
N4 N 0.63038(11) 0.58888(6) 0.08591(19) 0.0182 1.0000 Uani . . . . . .
O1 O 0.71398(10) 0.66885(5) 0.36436(17) 0.0207 1.0000 Uani . . . . . .
O2 O 0.72042(9) 0.61394(5) 0.35226(15) 0.0161 1.0000 Uani . . . . . .
O3 O 0.68885(9) 0.58318(4) 0.48278(15) 0.0141 1.0000 Uani . . . . . .
O4 O 0.67026(9) 0.60384(5) 0.64939(15) 0.0175 1.0000 Uani . . . . . .
O5 O 0.55139(9) 0.68037(5) 0.37331(15) 0.0164 1.0000 Uani . . . . . .
O6 O 0.59186(9) 0.64790(5) 0.24448(15) 0.0136 1.0000 Uani . . . . . .
O7 O 0.59337(9) 0.59694(4) 0.26606(15) 0.0142 1.0000 Uani . . . . . .
O8 O 0.55154(9) 0.57706(5) 0.41871(17) 0.0183 1.0000 Uani . . . . . .
K1 K 0.61842(3) 0.629955(14) 0.42976(5) 0.0149 1.0000 Uani . . . . . .
K2 K 0.49459(3) 0.619950(15) 0.28825(5) 0.0162 1.0000 Uani . . . . . .
Cl1 Cl 0.65734(3) 0.676799(16) 0.58527(6) 0.0173 1.0000 Uani . . . . . .
Cl2 Cl 0.54433(3) 0.638487(16) 0.61413(6) 0.0177 1.0000 Uani . . . . . .
Cl3 Cl 0.50814(3) 0.702836(16) 0.70150(6) 0.0186 1.0000 Uani . . . . . .
Cl4 Cl 0.62552(3) 0.689509(17) 0.81477(6) 0.0185 1.0000 Uani . . . . . .
O9 O 0.7500 0.7500 -0.0186(6) 0.0273 0.5000 Uani S T . . . .
O10 O 0.7500 0.7500 0.1409(7) 0.0388 0.5000 Uani S T . . . .
C28 C 0.6422(3) 0.59608(10) -0.0133(3) 0.0203 0.5000 Uani . . . . . .
C280 C 0.6628(3) 0.59754(10) -0.0006(3) 0.0219 0.5000 Uani . . . . . .
C270 C 0.64749(18) 0.62762(8) -0.0215(2) 0.0153 0.5000 Uani . . . . . .
C27 C 0.66113(18) 0.62679(8) -0.0149(2) 0.0200 0.5000 Uani . . . . . .
H13 H 0.6936 0.7035 0.4290 0.0366 1.0000 Uiso R . . . . .
H11 H 0.7426 0.7083 0.3637 0.0357 1.0000 Uiso R . . . . .
H12 H 0.6854 0.7051 0.3200 0.0361 1.0000 Uiso R . . . . .
H31 H 0.7488 0.6944 0.2101 0.0327 1.0000 Uiso R . . . . .
H41 H 0.7798 0.6729 0.0701 0.0412 1.0000 Uiso R . . . . .
H51 H 0.7822 0.6242 0.0598 0.0318 1.0000 Uiso R . . . . .
H81 H 0.7716 0.5787 0.1240 0.0248 1.0000 Uiso R . . . . .
H91 H 0.7939 0.5340 0.2411 0.0355 1.0000 Uiso R . . . . .
H92 H 0.7508 0.5332 0.1566 0.0350 1.0000 Uiso R . . . . .
H101 H 0.7397 0.5022 0.3082 0.0318 1.0000 Uiso R . . . . .
H102 H 0.6872 0.5144 0.2563 0.0316 1.0000 Uiso R . . . . .
H111 H 0.6824 0.5030 0.4392 0.0265 1.0000 Uiso R . . . . .
H141 H 0.6465 0.4979 0.5958 0.0324 1.0000 Uiso R . . . . .
H151 H 0.6234 0.5171 0.7405 0.0349 1.0000 Uiso R . . . . .
H161 H 0.6339 0.5657 0.7704 0.0289 1.0000 Uiso R . . . . .
H181 H 0.6759 0.6349 0.7411 0.0321 1.0000 Uiso R . . . . .
H183 H 0.6828 0.6042 0.7879 0.0321 1.0000 Uiso R . . . . .
H182 H 0.6253 0.6152 0.7582 0.0323 1.0000 Uiso R . . . . .
H192 H 0.5219 0.6868 0.5025 0.0327 1.0000 Uiso R . . . . .
H191 H 0.5632 0.7101 0.4691 0.0324 1.0000 Uiso R . . . . .
H193 H 0.5043 0.7100 0.4274 0.0324 1.0000 Uiso R . . . . .
H211 H 0.5544 0.7348 0.3265 0.0245 1.0000 Uiso R . . . . .
H221 H 0.5919 0.7538 0.1846 0.0283 1.0000 Uiso R . . . . .
H231 H 0.6288 0.7252 0.0744 0.0265 1.0000 Uiso R . . . . .
H261 H 0.6467 0.6788 0.0118 0.0197 1.0000 Uiso R . . . . .
H291 H 0.6318 0.5494 0.0560 0.0235 1.0000 Uiso R . . . . .
H321 H 0.6001 0.5098 0.1486 0.0290 1.0000 Uiso R . . . . .
H331 H 0.5657 0.4915 0.2890 0.0310 1.0000 Uiso R . . . . .
H341 H 0.5414 0.5207 0.4122 0.0282 1.0000 Uiso R . . . . .
H362 H 0.5221 0.5822 0.5471 0.0348 1.0000 Uiso R . . . . .
H363 H 0.5512 0.5530 0.5300 0.0348 1.0000 Uiso R . . . . .
H361 H 0.4939 0.5583 0.4850 0.0348 1.0000 Uiso R . . . . .
H271 H 0.6979 0.6279 -0.0093 0.0268 0.5000 Uiso . . . . . .
H272 H 0.6506 0.6353 -0.0726 0.0268 0.5000 Uiso . . . . . .
H2801 H 0.6993 0.5956 0.0117 0.0290 0.5000 Uiso . . . . . .
H2802 H 0.6541 0.5854 -0.0521 0.0290 0.5000 Uiso . . . . . .
H2701 H 0.6756 0.6369 -0.0521 0.0211 0.5000 Uiso . . . . . .
H2702 H 0.6172 0.6281 -0.0615 0.0211 0.5000 Uiso . . . . . .
H281 H 0.6692 0.5838 -0.0365 0.0271 0.5000 Uiso . . . . . .
H282 H 0.6115 0.5933 -0.0505 0.0271 0.5000 Uiso . . . . . .

_refine_ls_extinction_method     None

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
Cu1 . Cl1 . 2.2614(8) yes
Cu1 . Cl2 . 2.2685(9) yes
Cu1 . Cl3 . 2.2582(9) yes
Cu1 . Cl4 . 2.2513(9) yes
Ni1 . N1 . 1.852(3) yes
Ni1 . N2 . 1.847(3) yes
Ni1 . O2 . 1.857(2) yes
Ni1 . O3 . 1.854(2) yes
Ni2 . N3 . 1.843(3) yes
Ni2 . N4 . 1.852(3) yes
Ni2 . O6 . 1.848(2) yes
Ni2 . O7 . 1.839(2) yes
C1 . O1 . 1.437(4) yes
C1 . H13 . 0.944 no
C1 . H11 . 0.953 no
C1 . H12 . 0.948 no
C2 . C3 . 1.371(5) yes
C2 . C7 . 1.430(5) yes
C2 . O1 . 1.372(4) yes
C3 . C4 . 1.405(5) yes
C3 . H31 . 0.937 no
C4 . C5 . 1.373(6) yes
C4 . H41 . 0.926 no
C5 . C6 . 1.405(5) yes
C5 . H51 . 0.919 no
C6 . C7 . 1.408(4) yes
C6 . C8 . 1.436(5) yes
C7 . O2 . 1.318(4) yes
C8 . N1 . 1.280(5) yes
C8 . H81 . 0.933 no
C9 . C10 . 1.525(6) yes
C9 . N1 . 1.475(4) yes
C9 . H91 . 0.977 no
C9 . H92 . 0.992 no
C10 . N2 . 1.472(4) yes
C10 . H101 . 0.974 no
C10 . H102 . 0.981 no
C11 . C12 . 1.435(5) yes
C11 . N2 . 1.294(5) yes
C11 . H111 . 0.935 no
C12 . C13 . 1.408(4) yes
C12 . C14 . 1.424(5) yes
C13 . C17 . 1.421(4) yes
C13 . O3 . 1.314(4) yes
C14 . C15 . 1.361(6) yes
C14 . H141 . 0.944 no
C15 . C16 . 1.408(5) yes
C15 . H151 . 0.927 no
C16 . C17 . 1.374(4) yes
C16 . H161 . 0.949 no
C17 . O4 . 1.372(4) yes
C18 . O4 . 1.436(4) yes
C18 . H181 . 0.976 no
C18 . H183 . 0.970 no
C18 . H182 . 0.954 no
C19 . O5 . 1.432(4) yes
C19 . H192 . 0.964 no
C19 . H191 . 0.965 no
C19 . H193 . 0.974 no
C20 . C21 . 1.380(4) yes
C20 . C25 . 1.417(4) yes
C20 . O5 . 1.371(4) yes
C21 . C22 . 1.400(5) yes
C21 . H211 . 0.953 no
C22 . C23 . 1.357(5) yes
C22 . H221 . 0.946 no
C23 . C24 . 1.416(4) yes
C23 . H231 . 0.946 no
C24 . C25 . 1.406(4) yes
C24 . C26 . 1.430(4) yes
C25 . O6 . 1.321(4) yes
C26 . N3 . 1.289(4) yes
C26 . H261 . 0.935 no
C29 . C30 . 1.439(5) yes
C29 . N4 . 1.294(5) yes
C29 . H291 . 0.942 no
C30 . C31 . 1.405(4) yes
C30 . C32 . 1.418(4) yes
C31 . C35 . 1.430(4) yes
C31 . O7 . 1.310(4) yes
C32 . C33 . 1.379(5) yes
C32 . H321 . 0.935 no
C33 . C34 . 1.406(5) yes
C33 . H331 . 0.918 no
C34 . C35 . 1.372(5) yes
C34 . H341 . 0.931 no
C35 . O8 . 1.370(4) yes
C36 . O8 . 1.434(4) yes
C36 . H362 . 0.964 no
C36 . H363 . 0.950 no
C36 . H361 . 0.952 no
N3 . C270 . 1.452(4) yes
N3 . C27 . 1.510(4) yes
N4 . C28 . 1.465(5) yes
N4 . C280 . 1.516(5) yes
C28 . C27 . 1.526(6) yes
C28 . H281 . 0.946 no
C28 . H282 . 0.937 no
C280 . C270 . 1.501(6) yes
C280 . H2801 . 0.930 no
C280 . H2802 . 0.948 no
C270 . H271 . 1.268 no
C270 . H2701 . 0.931 no
C270 . H2702 . 0.941 no
C27 . H271 . 0.921 no
C27 . H272 . 0.942 no
C27 . H2702 . 1.277 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
Cl1 . Cu1 . Cl2 . 96.25(3) yes
Cl1 . Cu1 . Cl3 . 139.80(3) yes
Cl2 . Cu1 . Cl3 . 97.41(3) yes
Cl1 . Cu1 . Cl4 . 96.84(4) yes
Cl2 . Cu1 . Cl4 . 138.47(3) yes
Cl3 . Cu1 . Cl4 . 97.49(3) yes
N1 . Ni1 . N2 . 86.25(13) yes
N1 . Ni1 . O2 . 95.16(12) yes
N2 . Ni1 . O2 . 177.03(11) yes
N1 . Ni1 . O3 . 177.39(12) yes
N2 . Ni1 . O3 . 95.28(11) yes
O2 . Ni1 . O3 . 83.40(9) yes
N3 . Ni2 . N4 . 87.01(12) yes
N3 . Ni2 . O6 . 95.64(11) yes
N4 . Ni2 . O6 . 175.44(11) yes
N3 . Ni2 . O7 . 177.88(11) yes
N4 . Ni2 . O7 . 95.03(11) yes
O6 . Ni2 . O7 . 82.37(9) yes
O1 . C1 . H13 . 107.1 no
O1 . C1 . H11 . 111.6 no
H13 . C1 . H11 . 109.1 no
O1 . C1 . H12 . 108.7 no
H13 . C1 . H12 . 109.9 no
H11 . C1 . H12 . 110.4 no
C3 . C2 . C7 . 121.2(3) yes
C3 . C2 . O1 . 125.1(3) yes
C7 . C2 . O1 . 113.7(3) yes
C2 . C3 . C4 . 120.5(4) yes
C2 . C3 . H31 . 118.8 no
C4 . C3 . H31 . 120.7 no
C3 . C4 . C5 . 119.6(3) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . C6 . 120.8(3) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 118.9 no
C5 . C6 . C7 . 120.6(3) yes
C5 . C6 . C8 . 118.1(3) yes
C7 . C6 . C8 . 121.3(3) yes
C2 . C7 . C6 . 117.3(3) yes
C2 . C7 . O2 . 118.2(3) yes
C6 . C7 . O2 . 124.6(3) yes
C6 . C8 . N1 . 125.6(3) yes
C6 . C8 . H81 . 117.6 no
N1 . C8 . H81 . 116.9 no
C10 . C9 . N1 . 108.5(3) yes
C10 . C9 . H91 . 109.5 no
N1 . C9 . H91 . 107.2 no
C10 . C9 . H92 . 112.5 no
N1 . C9 . H92 . 110.0 no
H91 . C9 . H92 . 108.9 no
C9 . C10 . N2 . 108.2(3) yes
C9 . C10 . H101 . 110.0 no
N2 . C10 . H101 . 109.9 no
C9 . C10 . H102 . 110.5 no
N2 . C10 . H102 . 108.2 no
H101 . C10 . H102 . 110.2 no
C12 . C11 . N2 . 124.6(3) yes
C12 . C11 . H111 . 117.7 no
N2 . C11 . H111 . 117.7 no
C11 . C12 . C13 . 121.7(3) yes
C11 . C12 . C14 . 118.1(3) yes
C13 . C12 . C14 . 120.1(3) yes
C12 . C13 . C17 . 117.8(3) yes
C12 . C13 . O3 . 124.5(3) yes
C17 . C13 . O3 . 117.7(3) yes
C12 . C14 . C15 . 120.2(3) yes
C12 . C14 . H141 . 120.1 no
C15 . C14 . H141 . 119.7 no
C14 . C15 . C16 . 120.6(3) yes
C14 . C15 . H151 . 120.7 no
C16 . C15 . H151 . 118.7 no
C15 . C16 . C17 . 119.9(3) yes
C15 . C16 . H161 . 121.5 no
C17 . C16 . H161 . 118.6 no
C13 . C17 . C16 . 121.3(3) yes
C13 . C17 . O4 . 113.4(3) yes
C16 . C17 . O4 . 125.3(3) yes
O4 . C18 . H181 . 107.1 no
O4 . C18 . H183 . 108.6 no
H181 . C18 . H183 . 110.8 no
O4 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 110.6 no
H183 . C18 . H182 . 110.3 no
O5 . C19 . H192 . 110.2 no
O5 . C19 . H191 . 108.9 no
H192 . C19 . H191 . 110.0 no
O5 . C19 . H193 . 109.1 no
H192 . C19 . H193 . 109.5 no
H191 . C19 . H193 . 109.1 no
C21 . C20 . C25 . 121.1(3) yes
C21 . C20 . O5 . 125.3(3) yes
C25 . C20 . O5 . 113.6(3) yes
C20 . C21 . C22 . 119.9(3) yes
C20 . C21 . H211 . 119.2 no
C22 . C21 . H211 . 120.9 no
C21 . C22 . C23 . 120.3(3) yes
C21 . C22 . H221 . 121.2 no
C23 . C22 . H221 . 118.5 no
C22 . C23 . C24 . 121.0(3) yes
C22 . C23 . H231 . 118.1 no
C24 . C23 . H231 . 120.9 no
C23 . C24 . C25 . 119.6(3) yes
C23 . C24 . C26 . 118.8(3) yes
C25 . C24 . C26 . 121.6(3) yes
C20 . C25 . C24 . 118.1(3) yes
C20 . C25 . O6 . 117.6(3) yes
C24 . C25 . O6 . 124.3(3) yes
C24 . C26 . N3 . 125.4(3) yes
C24 . C26 . H261 . 117.3 no
N3 . C26 . H261 . 117.3 no
C30 . C29 . N4 . 125.4(3) yes
C30 . C29 . H291 . 117.8 no
N4 . C29 . H291 . 116.9 no
C29 . C30 . C31 . 120.7(3) yes
C29 . C30 . C32 . 119.2(3) yes
C31 . C30 . C32 . 120.0(3) yes
C30 . C31 . C35 . 118.5(3) yes
C30 . C31 . O7 . 124.9(3) yes
C35 . C31 . O7 . 116.6(3) yes
C30 . C32 . C33 . 120.2(3) yes
C30 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . C34 . 120.1(3) yes
C32 . C33 . H331 . 120.7 no
C34 . C33 . H331 . 119.2 no
C33 . C34 . C35 . 120.7(3) yes
C33 . C34 . H341 . 118.4 no
C35 . C34 . H341 . 120.9 no
C31 . C35 . C34 . 120.5(3) yes
C31 . C35 . O8 . 113.4(3) yes
C34 . C35 . O8 . 126.1(3) yes
O8 . C36 . H362 . 108.4 no
O8 . C36 . H363 . 106.6 no
H362 . C36 . H363 . 110.9 no
O8 . C36 . H361 . 106.0 no
H362 . C36 . H361 . 112.1 no
H363 . C36 . H361 . 112.5 no
C9 . N1 . C8 . 118.1(3) yes
C9 . N1 . Ni1 . 115.1(2) yes
C8 . N1 . Ni1 . 126.7(2) yes
C10 . N2 . C11 . 116.7(3) yes
C10 . N2 . Ni1 . 116.1(2) yes
C11 . N2 . Ni1 . 127.0(2) yes
C26 . N3 . Ni2 . 126.5(2) yes
C26 . N3 . C270 . 118.7(3) yes
Ni2 . N3 . C270 . 114.5(2) yes
C26 . N3 . C27 . 119.6(3) yes
Ni2 . N3 . C27 . 113.5(2) yes
C29 . N4 . Ni2 . 126.4(2) yes
C29 . N4 . C28 . 116.3(3) yes
Ni2 . N4 . C28 . 115.8(3) yes
C29 . N4 . C280 . 120.1(3) yes
Ni2 . N4 . C280 . 113.0(2) yes
C1 . O1 . C2 . 115.4(3) yes
C7 . O2 . Ni1 . 126.4(2) yes
C13 . O3 . Ni1 . 126.48(19) yes
C18 . O4 . C17 . 116.4(2) yes
C19 . O5 . C20 . 116.2(2) yes
C25 . O6 . Ni2 . 126.45(19) yes
C31 . O7 . Ni2 . 127.1(2) yes
C36 . O8 . C35 . 116.4(3) yes
N4 . C28 . C27 . 107.3(3) yes
N4 . C28 . H281 . 109.2 no
C27 . C28 . H281 . 110.9 no
N4 . C28 . H282 . 109.5 no
C27 . C28 . H282 . 112.3 no
H281 . C28 . H282 . 107.6 no
N4 . C280 . C270 . 106.1(3) yes
N4 . C280 . H2801 . 110.2 no
C270 . C280 . H2801 . 112.1 no
N4 . C280 . H2802 . 109.1 no
C270 . C280 . H2802 . 111.4 no
H2801 . C280 . H2802 . 107.9 no
C280 . C270 . N3 . 110.2(3) yes
C280 . C270 . H271 . 74.3 no
N3 . C270 . H271 . 95.9 no
C280 . C270 . H2701 . 110.2 no
N3 . C270 . H2701 . 109.5 no
H271 . C270 . H2701 . 46.7 no
C280 . C270 . H2702 . 110.1 no
N3 . C270 . H2702 . 108.4 no
H271 . C270 . H2702 . 151.0 no
H2701 . C270 . H2702 . 108.4 no
C28 . C27 . N3 . 108.4(3) yes
C28 . C27 . H271 . 111.0 no
N3 . C27 . H271 . 110.3 no
C28 . C27 . H272 . 109.5 no
N3 . C27 . H272 . 108.5 no
H271 . C27 . H272 . 109.1 no
C28 . C27 . H2702 . 77.8 no
N3 . C27 . H2702 . 89.2 no
H271 . C27 . H2702 . 153.4 no
H272 . C27 . H2702 . 45.5 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
C10 . H102 . C32 . 156.0 0.981 2.536 3.455(5) yes
C27 . H271 . C5 . 141.0 0.921 2.534 3.303(5) yes
C28 . H282 . C4 15_464 171.0 0.937 2.565 3.493(5) 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_cpd2
_database_code_depnum_ccdc_archive 'CCDC 1557292'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2018-01-29 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                   17.2244(2)
_cell_length_b                   7.40088(8)
_cell_length_c                   18.7657(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.5005(14)
_cell_angle_gamma                90
_cell_volume                     2281.44(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
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

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 0.0181 0.0091 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'
O 0.0492 0.0322 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'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 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'
K 0.3868 1.0657 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'
Cl 0.3639 0.7018 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'


_cell_formula_units_Z            4

# Given Formula = C20 H26 Cl2 Cu2 N2 O6 
# Dc =      1.71 Fooo =   1200.00 Mu =     48.05 M =    588.43
# Found Formula = C20 H26 Cl2 Cu2 N2 O6 
# Dc =      1.71 FOOO =   1200.00 Mu =     48.05 M =    588.43

_chemical_formula_sum            'C20 H26 Cl2 Cu2 N2 O6'
_chemical_formula_moiety         'C20 H26 Cl2 Cu2 N2 O6'
_chemical_compound_source        ?
_chemical_formula_weight         588.43


_cell_measurement_reflns_used    23596
_cell_measurement_theta_min      4
_cell_measurement_theta_max      71
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    4.805

# Sheldrick geometric approximatio 0.38 0.49 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_T_max  0.49
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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      100
_diffrn_reflns_number            33961
_reflns_number_total             4377
_diffrn_reflns_av_R_equivalents  0.024
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4377 
# Theoretical number of reflections is about 8799 


_diffrn_reflns_theta_min         4.164
_diffrn_reflns_theta_max         70.891
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        70.891
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -21
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              22

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

_refine_diff_density_min         -0.75
_refine_diff_density_max         0.36


# 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>3.0\s(I)
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     0
_refine_ls_number_parameters     289
_oxford_refine_ls_R_factor_ref   0.0242
_refine_ls_wR_factor_ref         0.0278
_refine_ls_goodness_of_fit_ref   0.9411
_refine_ls_shift/su_max          0.0016945
_refine_ls_shift/su_mean         0.0000667


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4358
_refine_ls_R_factor_all          0.0246
_refine_ls_wR_factor_all         0.0278

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4346
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_gt          0.0278

# 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 F
_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: 
 7.66 3.72 6.27 2.30 
;

# 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
Cu1 Cu 0.441882(9) 0.65400(2) 0.204455(8) 0.0094 1.0000 Uani . . . . . .
Cu2 Cu 0.575510(9) 0.86937(2) 0.333662(8) 0.0090 1.0000 Uani . . . . . .
C1 C 0.51465(7) 0.74816(16) 0.00980(6) 0.0170 1.0000 Uani . . . . . .
C2 C 0.60782(7) 0.86896(14) 0.12075(7) 0.0121 1.0000 Uani . . . . . .
C3 C 0.66294(7) 0.91934(15) 0.08387(6) 0.0152 1.0000 Uani . . . . . .
C4 C 0.73728(7) 1.00013(16) 0.12326(7) 0.0180 1.0000 Uani . . . . . .
C5 C 0.75493(7) 1.03002(15) 0.19851(7) 0.0151 1.0000 Uani . . . . . .
C6 C 0.69914(7) 0.98173(14) 0.23756(6) 0.0116 1.0000 Uani . . . . . .
C7 C 0.62399(7) 0.89801(15) 0.19932(6) 0.0107 1.0000 Uani . . . . . .
C8 C 0.72186(7) 1.02680(14) 0.31603(6) 0.0122 1.0000 Uani . . . . . .
C9 C 0.70357(7) 1.05803(15) 0.43693(6) 0.0136 1.0000 Uani . . . . . .
C10 C 0.67539(7) 0.92021(16) 0.48461(6) 0.0147 1.0000 Uani . . . . . .
C11 C 0.54408(6) 0.79721(15) 0.47424(6) 0.0114 1.0000 Uani . . . . . .
C12 C 0.46637(6) 0.71293(14) 0.43705(6) 0.0110 1.0000 Uani . . . . . .
C13 C 0.43974(6) 0.67043(14) 0.36024(6) 0.0097 1.0000 Uani . . . . . .
C14 C 0.41888(7) 0.65970(15) 0.48330(6) 0.0138 1.0000 Uani . . . . . .
C15 C 0.34729(7) 0.56619(16) 0.45425(6) 0.0152 1.0000 Uani . . . . . .
C16 C 0.32064(7) 0.52024(15) 0.37823(6) 0.0137 1.0000 Uani . . . . . .
C17 C 0.36620(6) 0.57222(14) 0.33237(6) 0.0109 1.0000 Uani . . . . . .
C18 C 0.28046(7) 0.41044(16) 0.22670(7) 0.0162 1.0000 Uani . . . . . .
C19 C 0.38226(7) 1.00138(16) 0.12498(6) 0.0170 1.0000 Uani . . . . . .
C20 C 0.55375(8) 0.36460(16) 0.17806(7) 0.0182 1.0000 Uani . . . . . .
N1 N 0.67853(5) 0.99453(12) 0.35946(5) 0.0114 1.0000 Uani . . . . . .
N2 N 0.59445(6) 0.85335(12) 0.44115(5) 0.0115 1.0000 Uani . . . . . .
O1 O 0.53453(5) 0.78878(11) 0.08774(4) 0.0147 1.0000 Uani . . . . . .
O2 O 0.56922(5) 0.84575(10) 0.23028(4) 0.0117 1.0000 Uani . . . . . .
O3 O 0.48091(4) 0.71326(10) 0.31284(4) 0.0104 1.0000 Uani . . . . . .
O4 O 0.34555(5) 0.53605(10) 0.25741(4) 0.0128 1.0000 Uani . . . . . .
O5 O 0.38733(5) 0.89703(11) 0.19104(4) 0.0122 1.0000 Uani . . . . . .
O6 O 0.51998(5) 0.45031(10) 0.23073(4) 0.0141 1.0000 Uani . . . . . .
Cl1 Cl 0.374106(15) 0.55393(4) 0.090730(14) 0.0153 1.0000 Uani . . . . . .
Cl2 Cl 0.471933(17) 1.15332(3) 0.319256(15) 0.0154 1.0000 Uani . . . . . .
H5 H 0.4110 0.9478 0.2304 0.0188 1.0000 Uiso R . . . . .
H6 H 0.5071 0.3800 0.2583 0.0194 1.0000 Uiso R . . . . .
H11 H 0.5130 0.8595 -0.0183 0.0243 1.0000 Uiso R . . . . .
H12 H 0.4614 0.6955 -0.0051 0.0243 1.0000 Uiso R . . . . .
H13 H 0.5557 0.6641 0.0016 0.0230 1.0000 Uiso R . . . . .
H31 H 0.6506 0.8977 0.0339 0.0174 1.0000 Uiso R . . . . .
H41 H 0.7753 1.0306 0.0981 0.0205 1.0000 Uiso R . . . . .
H51 H 0.8049 1.0822 0.2250 0.0170 1.0000 Uiso R . . . . .
H81 H 0.7727 1.0824 0.3366 0.0147 1.0000 Uiso R . . . . .
H91 H 0.7614 1.0706 0.4545 0.0153 1.0000 Uiso R . . . . .
H92 H 0.6784 1.1743 0.4382 0.0148 1.0000 Uiso R . . . . .
H101 H 0.7126 0.8192 0.4964 0.0156 1.0000 Uiso R . . . . .
H102 H 0.6731 0.9745 0.5306 0.0158 1.0000 Uiso R . . . . .
H111 H 0.5592 0.8072 0.5265 0.0130 1.0000 Uiso R . . . . .
H141 H 0.4384 0.6892 0.5340 0.0156 1.0000 Uiso R . . . . .
H151 H 0.3158 0.5341 0.4849 0.0168 1.0000 Uiso R . . . . .
H161 H 0.2721 0.4585 0.3583 0.0157 1.0000 Uiso R . . . . .
H181 H 0.2771 0.3910 0.1752 0.0229 1.0000 Uiso R . . . . .
H182 H 0.2292 0.4574 0.2295 0.0231 1.0000 Uiso R . . . . .
H183 H 0.2925 0.2972 0.2526 0.0227 1.0000 Uiso R . . . . .
H191 H 0.3487 0.9398 0.0834 0.0236 1.0000 Uiso R . . . . .
H192 H 0.3610 1.1178 0.1296 0.0242 1.0000 Uiso R . . . . .
H193 H 0.4358 1.0064 0.1195 0.0234 1.0000 Uiso R . . . . .
H201 H 0.5670 0.4619 0.1482 0.0265 1.0000 Uiso R . . . . .
H202 H 0.5151 0.2808 0.1480 0.0271 1.0000 Uiso R . . . . .
H203 H 0.6029 0.3008 0.2043 0.0265 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
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
Cu1 . O2 . 2.5338(8) yes
Cu1 . O3 . 1.9897(7) yes
Cu1 . O4 . 2.3439(8) yes
Cu1 . O5 . 2.0098(8) yes
Cu1 . O6 . 1.9815(8) yes
Cu1 . Cl1 . 2.2288(3) yes
Cu2 . N1 . 1.9299(9) yes
Cu2 . N2 . 1.9477(10) yes
Cu2 . O2 . 1.9181(8) yes
Cu2 . O3 . 1.9389(7) yes
Cu2 . Cl2 . 2.7170(3) yes
C1 . O1 . 1.4301(13) yes
C1 . H11 . 0.975 no
C1 . H12 . 0.958 no
C1 . H13 . 0.988 no
C2 . C3 . 1.3838(16) yes
C2 . C7 . 1.4321(16) yes
C2 . O1 . 1.3634(14) yes
C3 . C4 . 1.4051(17) yes
C3 . H31 . 0.912 no
C4 . C5 . 1.3701(18) yes
C4 . H41 . 0.943 no
C5 . C6 . 1.4184(15) yes
C5 . H51 . 0.938 no
C6 . C7 . 1.4198(16) yes
C6 . C8 . 1.4445(16) yes
C7 . O2 . 1.3064(14) yes
C8 . N1 . 1.2822(15) yes
C8 . H81 . 0.939 no
C9 . C10 . 1.5290(15) yes
C9 . N1 . 1.4640(14) yes
C9 . H91 . 0.955 no
C9 . H92 . 0.967 no
C10 . N2 . 1.4730(14) yes
C10 . H101 . 0.966 no
C10 . H102 . 0.963 no
C11 . C12 . 1.4511(15) yes
C11 . N2 . 1.2786(15) yes
C11 . H111 . 0.940 no
C12 . C13 . 1.4104(16) yes
C12 . C14 . 1.4158(15) yes
C13 . C17 . 1.4171(15) yes
C13 . O3 . 1.3319(13) yes
C14 . C15 . 1.3756(17) yes
C14 . H141 . 0.935 no
C15 . C16 . 1.4027(16) yes
C15 . H151 . 0.933 no
C16 . C17 . 1.3822(15) yes
C16 . H161 . 0.927 no
C17 . O4 . 1.3697(13) yes
C18 . O4 . 1.4370(13) yes
C18 . H181 . 0.961 no
C18 . H182 . 0.965 no
C18 . H183 . 0.960 no
C19 . O5 . 1.4408(13) yes
C19 . H191 . 0.938 no
C19 . H192 . 0.950 no
C19 . H193 . 0.959 no
C20 . O6 . 1.4364(14) yes
C20 . H201 . 0.981 no
C20 . H202 . 0.960 no
C20 . H203 . 0.965 no
O5 . H5 . 0.820 no
O6 . H6 . 0.811 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 . Cu1 . O3 . 70.98(3) yes
O2 . Cu1 . O4 . 144.08(3) yes
O3 . Cu1 . O4 . 73.34(3) yes
O2 . Cu1 . O5 . 82.41(3) yes
O3 . Cu1 . O5 . 86.11(3) yes
O4 . Cu1 . O5 . 91.29(3) yes
O2 . Cu1 . O6 . 83.95(3) yes
O3 . Cu1 . O6 . 85.29(3) yes
O4 . Cu1 . O6 . 97.20(3) yes
O5 . Cu1 . O6 . 165.67(3) yes
O2 . Cu1 . Cl1 . 122.91(2) yes
O3 . Cu1 . Cl1 . 166.11(2) yes
O4 . Cu1 . Cl1 . 92.78(2) yes
O5 . Cu1 . Cl1 . 94.99(2) yes
O6 . Cu1 . Cl1 . 96.11(2) yes
N1 . Cu2 . N2 . 85.09(4) yes
N1 . Cu2 . O2 . 93.76(4) yes
N2 . Cu2 . O2 . 169.36(4) yes
N1 . Cu2 . O3 . 171.94(3) yes
N2 . Cu2 . O3 . 92.37(4) yes
O2 . Cu2 . O3 . 87.33(3) yes
N1 . Cu2 . Cl2 . 100.39(3) yes
N2 . Cu2 . Cl2 . 92.90(3) yes
O2 . Cu2 . Cl2 . 97.71(2) yes
O3 . Cu2 . Cl2 . 87.36(2) yes
O1 . C1 . H11 . 109.6 no
O1 . C1 . H12 . 107.3 no
H11 . C1 . H12 . 108.5 no
O1 . C1 . H13 . 109.2 no
H11 . C1 . H13 . 110.7 no
H12 . C1 . H13 . 111.5 no
C3 . C2 . C7 . 121.62(11) yes
C3 . C2 . O1 . 124.80(11) yes
C7 . C2 . O1 . 113.58(10) yes
C2 . C3 . C4 . 120.35(10) yes
C2 . C3 . H31 . 119.0 no
C4 . C3 . H31 . 120.7 no
C3 . C4 . C5 . 119.72(10) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 121.13(11) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 119.1 no
C5 . C6 . C7 . 120.35(10) yes
C5 . C6 . C8 . 116.78(10) yes
C7 . C6 . C8 . 122.84(10) yes
C2 . C7 . C6 . 116.83(10) yes
C2 . C7 . O2 . 118.07(10) yes
C6 . C7 . O2 . 125.10(10) yes
C6 . C8 . N1 . 125.02(10) yes
C6 . C8 . H81 . 117.0 no
N1 . C8 . H81 . 117.9 no
C10 . C9 . N1 . 108.44(9) yes
C10 . C9 . H91 . 110.1 no
N1 . C9 . H91 . 109.9 no
C10 . C9 . H92 . 110.8 no
N1 . C9 . H92 . 108.0 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . N2 . 108.32(9) yes
C9 . C10 . H101 . 110.1 no
N2 . C10 . H101 . 108.6 no
C9 . C10 . H102 . 110.6 no
N2 . C10 . H102 . 110.4 no
H101 . C10 . H102 . 108.7 no
C12 . C11 . N2 . 124.65(10) yes
C12 . C11 . H111 . 117.6 no
N2 . C11 . H111 . 117.8 no
C11 . C12 . C13 . 123.83(10) yes
C11 . C12 . C14 . 116.37(10) yes
C13 . C12 . C14 . 119.62(10) yes
C12 . C13 . C17 . 118.13(10) yes
C12 . C13 . O3 . 123.69(10) yes
C17 . C13 . O3 . 118.16(9) yes
C12 . C14 . C15 . 120.75(10) yes
C12 . C14 . H141 . 117.5 no
C15 . C14 . H141 . 121.8 no
C14 . C15 . C16 . 120.35(10) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 119.5 no
C15 . C16 . C17 . 119.49(10) yes
C15 . C16 . H161 . 120.6 no
C17 . C16 . H161 . 119.9 no
C13 . C17 . C16 . 121.66(10) yes
C13 . C17 . O4 . 113.99(9) yes
C16 . C17 . O4 . 124.36(10) yes
O4 . C18 . H181 . 107.7 no
O4 . C18 . H182 . 111.2 no
H181 . C18 . H182 . 109.2 no
O4 . C18 . H183 . 109.8 no
H181 . C18 . H183 . 108.4 no
H182 . C18 . H183 . 110.4 no
O5 . C19 . H191 . 108.5 no
O5 . C19 . H192 . 109.4 no
H191 . C19 . H192 . 111.0 no
O5 . C19 . H193 . 107.5 no
H191 . C19 . H193 . 107.7 no
H192 . C19 . H193 . 112.6 no
O6 . C20 . H201 . 106.3 no
O6 . C20 . H202 . 109.7 no
H201 . C20 . H202 . 112.2 no
O6 . C20 . H203 . 109.8 no
H201 . C20 . H203 . 109.4 no
H202 . C20 . H203 . 109.4 no
C9 . N1 . C8 . 121.16(9) yes
C9 . N1 . Cu2 . 112.16(7) yes
C8 . N1 . Cu2 . 126.66(8) yes
C10 . N2 . C11 . 120.52(9) yes
C10 . N2 . Cu2 . 112.88(7) yes
C11 . N2 . Cu2 . 126.58(8) yes
C1 . O1 . C2 . 117.41(9) yes
Cu1 . O2 . C7 . 141.26(7) yes
Cu1 . O2 . Cu2 . 91.54(3) yes
C7 . O2 . Cu2 . 126.45(7) yes
C13 . O3 . Cu1 . 123.11(7) yes
C13 . O3 . Cu2 . 126.24(7) yes
Cu1 . O3 . Cu2 . 110.03(3) yes
Cu1 . O4 . C18 . 129.60(6) yes
Cu1 . O4 . C17 . 111.37(6) yes
C18 . O4 . C17 . 117.94(8) yes
C19 . O5 . Cu1 . 119.51(7) yes
C19 . O5 . H5 . 114.5 no
Cu1 . O5 . H5 . 102.1 no
C20 . O6 . Cu1 . 123.36(7) yes
C20 . O6 . H6 . 113.6 no
Cu1 . O6 . H6 . 110.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C19 . H193 . O1 . 137.0 0.959 2.540 3.3083(16) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 30/05/13 at 15:48:10
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE O   (   5,X'S) H   (  5,X'S) 
RIDE O   (   6,X'S) H   (  6,X'S) 
RIDE C   (   1,X'S) H   (  13,X'S) H   (  12,X'S) H   (  11,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  92,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 102,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  18,X'S) H   ( 183,X'S) H   ( 182,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 193,X'S) H   ( 192,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 203,X'S) H   ( 202,X'S) H   ( 201,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 30/05/13 at 15:48:10
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# 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
3 2 0 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_cpd5
_database_code_depnum_ccdc_archive 'CCDC 1557294'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;

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

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

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

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

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

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.6765(3)
_cell_length_b                   17.0328(4)
_cell_length_c                   14.5948(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.753(2)
_cell_angle_gamma                90
_cell_volume                     2860.71(8)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc '
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'
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'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 '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'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C26 H31 Cl1 Mn1 Ni1 O12 
# Dc =      1.59 Fooo =   1412.00 Mu =     12.55 M =    684.62
# Found Formula = C26 H31 Cl1 Mn1 Ni1 O12 
# Dc =      1.59 FOOO =   1412.00 Mu =     12.55 M =    684.62

_chemical_formula_sum            'C26 H31 Cl1 Mn1 Ni1 O12'
_chemical_formula_moiety         'C25 H27 Cl Mn Ni O11, C H4 O '
_chemical_compound_source        ?
_chemical_formula_weight         684.62


_cell_measurement_reflns_used    14682
_cell_measurement_theta_min      3
_cell_measurement_theta_max      31
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_max          0.350

_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1412
_exptl_absorpt_coefficient_mu    1.255

# Sheldrick geometric approximatio 0.76 0.92 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      180
_diffrn_reflns_number            28570
_reflns_number_total             8953
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8953 
# Theoretical number of reflections is about 18990 


_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         31.466
_diffrn_measured_fraction_theta_max 0.944

_diffrn_reflns_theta_full        28.320
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              20


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

_refine_diff_density_min         -0.48
_refine_diff_density_max         0.35


# 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>3.0\s(I)
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     0
_refine_ls_number_parameters     370
_oxford_refine_ls_R_factor_ref   0.0242
_refine_ls_wR_factor_ref         0.0299
_refine_ls_goodness_of_fit_ref   1.0872
_refine_ls_shift/su_max          0.0013797
_refine_ls_shift/su_mean         0.0000682


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8937
_refine_ls_R_factor_all          0.0409
_refine_ls_wR_factor_all         0.0351

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6869
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_gt          0.0309

# 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 F
_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: 
 5.16 -1.80 4.30 
;

# 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
O1 O 0.84130(10) -0.15481(6) 0.68331(7) 0.0268 1.0000 Uani . . . . . .
O2 O 0.69352(8) -0.06723(5) 0.74468(7) 0.0183 1.0000 Uani . . . . . .
O3 O 0.53393(9) -0.04940(6) 0.87301(7) 0.0247 1.0000 Uani . . . . . .
O4 O 0.50671(9) 0.11639(6) 0.80190(8) 0.0261 1.0000 Uani . . . . . .
O5 O 0.67434(8) 0.07802(5) 0.68874(6) 0.0184 1.0000 Uani . . . . . .
O6 O 0.83894(9) 0.12740(6) 0.60574(7) 0.0260 1.0000 Uani . . . . . .
O7 O 0.98456(9) 0.08757(7) 0.94975(7) 0.0258 1.0000 Uani . . . . . .
O8 O 0.90683(8) 0.03010(6) 0.78364(7) 0.0217 1.0000 Uani . . . . . .
O9 O 0.96783(9) -0.02469(7) 0.61262(8) 0.0284 1.0000 Uani . . . . . .
O10 O 0.73094(8) 0.04865(7) 0.88395(7) 0.0262 1.0000 Uani . . . . . .
O11 O 0.46135(9) -0.02052(6) 0.67867(7) 0.0254 1.0000 Uani . . . . . .
O120 O 0.52759(11) -0.15317(7) 0.59489(8) 0.0346 1.0000 Uani . . . . . .
C1 C 0.90549(19) -0.20529(11) 0.63302(14) 0.0422 1.0000 Uani . . . . . .
C2 C 0.78971(12) -0.18745(8) 0.75168(9) 0.0205 1.0000 Uani . . . . . .
C3 C 0.80977(14) -0.26182(9) 0.78709(11) 0.0278 1.0000 Uani . . . . . .
C4 C 0.75323(15) -0.28756(9) 0.85932(12) 0.0321 1.0000 Uani . . . . . .
C5 C 0.67716(14) -0.23888(9) 0.89294(11) 0.0285 1.0000 Uani . . . . . .
C6 C 0.65302(11) -0.16243(8) 0.85599(9) 0.0212 1.0000 Uani . . . . . .
C7 C 0.70981(11) -0.13573(7) 0.78389(9) 0.0175 1.0000 Uani . . . . . .
C8 C 0.56889(12) -0.11628(9) 0.89414(10) 0.0239 1.0000 Uani . . . . . .
C9 C 0.53576(12) 0.18386(8) 0.78459(10) 0.0250 1.0000 Uani . . . . . .
C10 C 0.63083(12) 0.20697(8) 0.73917(9) 0.0222 1.0000 Uani . . . . . .
C11 C 0.69500(11) 0.15299(7) 0.69476(9) 0.0187 1.0000 Uani . . . . . .
C12 C 0.65655(15) 0.28808(9) 0.73807(11) 0.0310 1.0000 Uani . . . . . .
C13 C 0.74409(18) 0.31526(9) 0.69594(13) 0.0383 1.0000 Uani . . . . . .
C14 C 0.80886(16) 0.26241(9) 0.65142(12) 0.0335 1.0000 Uani . . . . . .
C15 C 0.78445(12) 0.18350(8) 0.64994(9) 0.0218 1.0000 Uani . . . . . .
C16 C 0.91452(15) 0.15286(11) 0.54475(12) 0.0342 1.0000 Uani . . . . . .
C17 C 1.02971(13) 0.11070(9) 1.04279(10) 0.0286 1.0000 Uani . . . . . .
C18 C 1.06524(11) 0.07177(8) 0.89445(10) 0.0209 1.0000 Uani . . . . . .
C19 C 1.18289(12) 0.08248(10) 0.92115(11) 0.0284 1.0000 Uani . . . . . .
C20 C 1.26106(13) 0.06428(11) 0.86101(12) 0.0333 1.0000 Uani . . . . . .
C21 C 1.21983(12) 0.03602(9) 0.77491(12) 0.0286 1.0000 Uani . . . . . .
C22 C 1.09864(11) 0.02412(8) 0.74484(10) 0.0217 1.0000 Uani . . . . . .
C23 C 1.01773(11) 0.04118(7) 0.80473(9) 0.0186 1.0000 Uani . . . . . .
C24 C 1.06637(13) -0.00749(9) 0.65382(11) 0.0268 1.0000 Uani . . . . . .
C25 C 0.72211(14) 0.09534(11) 0.96275(11) 0.0336 1.0000 Uani . . . . . .
C26 C 0.43526(17) -0.16782(11) 0.51989(13) 0.0395 1.0000 Uani . . . . . .
Ni1 Ni 0.595549(13) 0.019272(10) 0.778452(11) 0.0169 1.0000 Uani . . . . . .
Mn1 Mn 0.802486(17) -0.008608(12) 0.658154(13) 0.0169 1.0000 Uani . . . . . .
Cl1 Cl 0.69856(3) -0.04810(2) 0.50363(2) 0.0270 1.0000 Uani . . . . . .
H12 H 0.9261 -0.1755 0.5829 0.0623 1.0000 Uiso R . . . . .
H11 H 0.9744 -0.2232 0.6730 0.0627 1.0000 Uiso R . . . . .
H13 H 0.8582 -0.2495 0.6088 0.0623 1.0000 Uiso R . . . . .
H31 H 0.8619 -0.2964 0.7631 0.0333 1.0000 Uiso R . . . . .
H41 H 0.7668 -0.3375 0.8839 0.0385 1.0000 Uiso R . . . . .
H51 H 0.6392 -0.2555 0.9411 0.0349 1.0000 Uiso R . . . . .
H81 H 0.5361 -0.1420 0.9433 0.0293 1.0000 Uiso R . . . . .
H91 H 0.4918 0.2258 0.8040 0.0286 1.0000 Uiso R . . . . .
H121 H 0.6127 0.3229 0.7663 0.0372 1.0000 Uiso R . . . . .
H131 H 0.7617 0.3688 0.6958 0.0464 1.0000 Uiso R . . . . .
H141 H 0.8683 0.2809 0.6224 0.0399 1.0000 Uiso R . . . . .
H161 H 0.9404 0.1058 0.5163 0.0505 1.0000 Uiso R . . . . .
H163 H 0.9813 0.1808 0.5795 0.0501 1.0000 Uiso R . . . . .
H162 H 0.8715 0.1878 0.4984 0.0501 1.0000 Uiso R . . . . .
H171 H 0.9650 0.1139 1.0762 0.0427 1.0000 Uiso R . . . . .
H173 H 1.0857 0.0719 1.0731 0.0414 1.0000 Uiso R . . . . .
H172 H 1.0673 0.1617 1.0433 0.0420 1.0000 Uiso R . . . . .
H191 H 1.2112 0.1014 0.9818 0.0344 1.0000 Uiso R . . . . .
H201 H 1.3405 0.0709 0.8805 0.0406 1.0000 Uiso R . . . . .
H211 H 1.2713 0.0242 0.7336 0.0338 1.0000 Uiso R . . . . .
H241 H 1.1291 -0.0158 0.6195 0.0329 1.0000 Uiso R . . . . .
H251 H 0.7752 0.0755 1.0168 0.0504 1.0000 Uiso R . . . . .
H253 H 0.6428 0.0900 0.9743 0.0511 1.0000 Uiso R . . . . .
H252 H 0.7386 0.1500 0.9502 0.0518 1.0000 Uiso R . . . . .
H261 H 0.4549 -0.2083 0.4800 0.0616 1.0000 Uiso R . . . . .
H263 H 0.4169 -0.1209 0.4873 0.0617 1.0000 Uiso R . . . . .
H262 H 0.3696 -0.1857 0.5455 0.0623 1.0000 Uiso R . . . . .
H111 H 0.4849 -0.0628 0.6564 0.0403 1.0000 Uiso R . . . . .
H101 H 0.7982 0.0501 0.8702 0.0414 1.0000 Uiso R . . . . .
H112 H 0.4284 0.0085 0.6355 0.0401 1.0000 Uiso R . . . . .
H1201 H 0.5795 -0.1284 0.5719 0.0543 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None

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
O1 . C1 . 1.4234(18) yes
O1 . C2 . 1.3680(16) yes
O1 . Mn1 . 2.5466(10) yes
O2 . C7 . 1.2993(15) yes
O2 . Ni1 . 1.9782(9) yes
O2 . Mn1 . 2.1805(9) yes
O3 . C8 . 1.2315(18) yes
O3 . Ni1 . 2.0315(10) yes
O4 . C9 . 1.2363(18) yes
O4 . Ni1 . 2.0125(10) yes
O5 . C11 . 1.2997(15) yes
O5 . Ni1 . 1.9925(9) yes
O5 . Mn1 . 2.2004(9) yes
O6 . C15 . 1.3685(17) yes
O6 . C16 . 1.4232(17) yes
O6 . Mn1 . 2.4987(10) yes
O7 . C17 . 1.4265(17) yes
O7 . C18 . 1.3669(16) yes
O8 . C23 . 1.2931(15) yes
O8 . Mn1 . 2.1253(10) yes
O9 . C24 . 1.2397(19) yes
O9 . Mn1 . 2.1631(10) yes
O10 . C25 . 1.4163(17) yes
O10 . Ni1 . 2.0726(10) yes
O10 . H101 . 0.843 no
O11 . Ni1 . 2.0646(10) yes
O11 . H111 . 0.855 no
O11 . H112 . 0.841 no
O120 . C26 . 1.4223(19) yes
O120 . H1201 . 0.852 no
C1 . H12 . 0.955 no
C1 . H11 . 0.961 no
C1 . H13 . 0.964 no
C2 . C3 . 1.3732(19) yes
C2 . C7 . 1.4198(18) yes
C3 . C4 . 1.405(2) yes
C3 . H31 . 0.955 no
C4 . C5 . 1.365(2) yes
C4 . H41 . 0.926 no
C5 . C6 . 1.419(2) yes
C5 . H51 . 0.936 no
C6 . C7 . 1.4108(18) yes
C6 . C8 . 1.442(2) yes
C8 . H81 . 0.973 no
C9 . C10 . 1.441(2) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.4113(18) yes
C10 . C12 . 1.414(2) yes
C11 . C15 . 1.4215(18) yes
C12 . C13 . 1.360(3) yes
C12 . H121 . 0.925 no
C13 . C14 . 1.404(2) yes
C13 . H131 . 0.934 no
C14 . C15 . 1.3732(19) yes
C14 . H141 . 0.928 no
C16 . H161 . 0.975 no
C16 . H163 . 0.979 no
C16 . H162 . 0.975 no
C17 . H171 . 0.968 no
C17 . H173 . 0.981 no
C17 . H172 . 0.973 no
C18 . C19 . 1.3751(19) yes
C18 . C23 . 1.4310(19) yes
C19 . C20 . 1.404(2) yes
C19 . H191 . 0.947 no
C20 . C21 . 1.356(2) yes
C20 . H201 . 0.930 no
C21 . C22 . 1.4232(19) yes
C21 . H211 . 0.942 no
C22 . C23 . 1.4215(18) yes
C22 . C24 . 1.424(2) yes
C24 . H241 . 0.966 no
C25 . H251 . 0.977 no
C25 . H253 . 0.973 no
C25 . H252 . 0.974 no
C26 . H261 . 0.955 no
C26 . H263 . 0.936 no
C26 . H262 . 0.958 no
Mn1 . Cl1 . 2.4665(4) 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
C1 . O1 . C2 . 117.78(12) yes
C1 . O1 . Mn1 . 127.79(10) yes
C2 . O1 . Mn1 . 114.39(8) yes
C7 . O2 . Ni1 . 127.35(8) yes
C7 . O2 . Mn1 . 127.59(8) yes
Ni1 . O2 . Mn1 . 102.83(4) yes
C8 . O3 . Ni1 . 124.20(9) yes
C9 . O4 . Ni1 . 124.20(9) yes
C11 . O5 . Ni1 . 123.37(8) yes
C11 . O5 . Mn1 . 123.21(8) yes
Ni1 . O5 . Mn1 . 101.66(4) yes
C15 . O6 . C16 . 117.97(12) yes
C15 . O6 . Mn1 . 112.72(8) yes
C16 . O6 . Mn1 . 129.04(10) yes
C17 . O7 . C18 . 115.85(11) yes
C23 . O8 . Mn1 . 130.93(8) yes
C24 . O9 . Mn1 . 128.64(9) yes
C25 . O10 . Ni1 . 125.98(9) yes
C25 . O10 . H101 . 112.0 no
Ni1 . O10 . H101 . 117.1 no
Ni1 . O11 . H111 . 106.9 no
Ni1 . O11 . H112 . 122.1 no
H111 . O11 . H112 . 110.2 no
C26 . O120 . H1201 . 106.3 no
O1 . C1 . H12 . 107.3 no
O1 . C1 . H11 . 109.8 no
H12 . C1 . H11 . 109.9 no
O1 . C1 . H13 . 110.0 no
H12 . C1 . H13 . 109.7 no
H11 . C1 . H13 . 110.1 no
O1 . C2 . C3 . 125.54(13) yes
O1 . C2 . C7 . 112.62(11) yes
C3 . C2 . C7 . 121.84(13) yes
C2 . C3 . C4 . 119.87(14) yes
C2 . C3 . H31 . 120.7 no
C4 . C3 . H31 . 119.5 no
C3 . C4 . C5 . 119.80(14) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 121.32(14) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 118.3 no
C5 . C6 . C7 . 119.40(13) yes
C5 . C6 . C8 . 117.26(12) yes
C7 . C6 . C8 . 123.33(12) yes
C2 . C7 . C6 . 117.72(12) yes
C2 . C7 . O2 . 117.82(11) yes
C6 . C7 . O2 . 124.46(12) yes
C6 . C8 . O3 . 128.78(12) yes
C6 . C8 . H81 . 114.7 no
O3 . C8 . H81 . 116.5 no
O4 . C9 . C10 . 127.41(12) yes
O4 . C9 . H91 . 117.2 no
C10 . C9 . H91 . 115.4 no
C9 . C10 . C11 . 122.93(12) yes
C9 . C10 . C12 . 116.98(13) yes
C11 . C10 . C12 . 120.06(13) yes
C10 . C11 . O5 . 124.36(12) yes
C10 . C11 . C15 . 117.50(12) yes
O5 . C11 . C15 . 118.07(12) yes
C10 . C12 . C13 . 120.98(15) yes
C10 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 119.73(14) yes
C12 . C13 . H131 . 121.0 no
C14 . C13 . H131 . 119.2 no
C13 . C14 . C15 . 120.55(15) yes
C13 . C14 . H141 . 119.8 no
C15 . C14 . H141 . 119.7 no
C11 . C15 . C14 . 121.15(13) yes
C11 . C15 . O6 . 113.46(11) yes
C14 . C15 . O6 . 125.38(13) yes
O6 . C16 . H161 . 106.6 no
O6 . C16 . H163 . 110.4 no
H161 . C16 . H163 . 110.1 no
O6 . C16 . H162 . 108.6 no
H161 . C16 . H162 . 111.5 no
H163 . C16 . H162 . 109.5 no
O7 . C17 . H171 . 107.5 no
O7 . C17 . H173 . 110.7 no
H171 . C17 . H173 . 109.2 no
O7 . C17 . H172 . 110.4 no
H171 . C17 . H172 . 109.6 no
H173 . C17 . H172 . 109.4 no
O7 . C18 . C19 . 124.18(13) yes
O7 . C18 . C23 . 114.38(11) yes
C19 . C18 . C23 . 121.43(13) yes
C18 . C19 . C20 . 121.17(14) yes
C18 . C19 . H191 . 118.9 no
C20 . C19 . H191 . 119.9 no
C19 . C20 . C21 . 119.44(13) yes
C19 . C20 . H201 . 120.1 no
C21 . C20 . H201 . 120.4 no
C20 . C21 . C22 . 120.98(14) yes
C20 . C21 . H211 . 120.3 no
C22 . C21 . H211 . 118.7 no
C21 . C22 . C23 . 120.73(13) yes
C21 . C22 . C24 . 115.70(13) yes
C23 . C22 . C24 . 123.54(12) yes
C18 . C23 . C22 . 116.24(11) yes
C18 . C23 . O8 . 119.23(11) yes
C22 . C23 . O8 . 124.53(12) yes
C22 . C24 . O9 . 128.25(12) yes
C22 . C24 . H241 . 115.8 no
O9 . C24 . H241 . 115.9 no
O10 . C25 . H251 . 109.7 no
O10 . C25 . H253 . 106.8 no
H251 . C25 . H253 . 108.7 no
O10 . C25 . H252 . 109.9 no
H251 . C25 . H252 . 111.3 no
H253 . C25 . H252 . 110.3 no
O120 . C26 . H261 . 111.5 no
O120 . C26 . H263 . 108.7 no
H261 . C26 . H263 . 111.4 no
O120 . C26 . H262 . 107.9 no
H261 . C26 . H262 . 107.3 no
H263 . C26 . H262 . 109.9 no
O10 . Ni1 . O11 . 174.59(5) yes
O10 . Ni1 . O3 . 87.00(4) yes
O11 . Ni1 . O3 . 88.64(4) yes
O10 . Ni1 . O4 . 91.46(4) yes
O11 . Ni1 . O4 . 92.19(4) yes
O3 . Ni1 . O4 . 96.07(4) yes
O10 . Ni1 . O5 . 89.31(4) yes
O11 . Ni1 . O5 . 94.65(4) yes
O3 . Ni1 . O5 . 172.60(4) yes
O4 . Ni1 . O5 . 90.44(4) yes
O10 . Ni1 . O2 . 87.96(4) yes
O11 . Ni1 . O2 . 88.94(4) yes
O3 . Ni1 . O2 . 91.53(4) yes
O4 . Ni1 . O2 . 172.34(4) yes
O5 . Ni1 . O2 . 81.92(4) yes
O5 . Mn1 . O2 . 72.90(3) yes
O5 . Mn1 . O9 . 145.11(4) yes
O2 . Mn1 . O9 . 139.35(4) yes
O5 . Mn1 . O8 . 85.84(4) yes
O2 . Mn1 . O8 . 87.05(4) yes
O9 . Mn1 . O8 . 83.85(4) yes
O5 . Mn1 . O6 . 66.26(3) yes
O2 . Mn1 . O6 . 138.43(3) yes
O9 . Mn1 . O6 . 79.41(4) yes
O8 . Mn1 . O6 . 82.74(4) yes
O5 . Mn1 . O1 . 137.48(3) yes
O2 . Mn1 . O1 . 64.90(3) yes
O9 . Mn1 . O1 . 76.95(4) yes
O8 . Mn1 . O1 . 96.72(4) yes
O6 . Mn1 . O1 . 156.26(3) yes
O5 . Mn1 . Cl1 . 97.02(3) yes
O2 . Mn1 . Cl1 . 99.19(3) yes
O9 . Mn1 . Cl1 . 90.63(3) yes
O8 . Mn1 . Cl1 . 173.66(3) yes
O6 . Mn1 . Cl1 . 93.21(3) yes
O1 . Mn1 . Cl1 . 85.01(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
C9 . H91 . O120 3_656 152.0 0.950 2.568 3.433(2) yes
C20 . H201 . O4 1_655 134.0 0.930 2.537 3.255(2) yes
C21 . H211 . O11 1_655 159.0 0.942 2.599 3.492(2) yes
O11 . H111 . O120 . 174.0 0.855 1.890 2.742(2) yes
O10 . H101 . O7 . 135.0 0.843 2.373 3.028(2) yes
O10 . H101 . O8 . 151.0 0.843 1.966 2.735(2) yes


