# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
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#######################################################################

data_MFM-126_sq
_database_code_depnum_ccdc_archive 'CCDC 1857732'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_nottingham_internal_coll_name   CUOBMB
_nottingham_internal_coll_number 12704
_nottingham_internal_coll_client OB/MS
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '60.0000, 240.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxob1
_nottingham_internal_coll_date   31/10/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 03/11/2014
_nottingham_internal_process_user pcxob1
_nottingham_internal_solution_date 03/11/2014
_nottingham_internal_solution_user pcxob1
_nottingham_internal_refinement_date 09/09/2016
_nottingham_internal_refinement_user pcxob1/pczspa
_nottingham_internal_self_archive_date 09/09/2016
_nottingham_internal_self_validation_date 09/09/2016
_nottingham_internal_self_validation_user pcxob1/pczspa
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_refine_special_details          
;The diffraction of the crystal was weak with little intensity beyond 0.9 A resolution, this is likely 
 a consequence of large volumes of poorly ordered solvent (total void fraction 0.44) and conformational disorder 
 in the majority of the ligand.

 Conformational disorder was observed in pyrimidine ring N11-C16, amide moiety C17-N19 and phenyl ring C21-c26
 (i.e. the only atoms in the structure not disordered are the two carboxylate groups and the copper atom). The
 occupancies of the two pyrimidine ring components were refined before each being fixed at a value of half.The
 occupancies of the two phenyl ring components were refined using a free variable and constrained to sum to
 unity (occupancy of component A 0.35(1). The four amide conformations were constrained to have a value of
 half the occupancy of the phenyl ring with which they share connectivity.

 The phenyl ring was constrained to have regular hexagonal geometry (AFIX 66). The pyrimidine ring was
 restrained to have planar geometry (FLAT). The 1,2 and 1,3 distances around the disordered pair of pyrimidine
 rings were restrained to reflect the C2v symmetry of the pyrimidyl moiety (SADI). Pairs of amide nitrogen
 atoms N19C/N19D and N19E/N19F were constrained to occupy the same sites and have identical isotropic thermal
 displacement parameters (EXZY/EADP). The three atoms of each amide moiety and connected pyrimidine carbon
 atom were restrained to lie in a flat plane (FLAT). The nitrogen atoms of the amide moieties were restrained
 to lie in a flat plane with the 1,2,4 and 6 positions of the phenyl to which they are bound (FLAT). The atoms
 of the carboxylate moieties were restrained to lie in a flat plane with the 1 and 4 positions of the phenyl
 rings to which they are bound (FLAT). The carbon atoms of the four amide conformations are restrained to lie
 in a flat plane with the 1,2,4 and 6 positions of the pyrimidine rings to which they are bound (FLAT).
 Geometric similarity restraints have been applied to the chemically identical 1,2 and 1,3 distances within
 the four amide conformations, the amide carbon to pyrimidine distances, the amide nitrogen to phenyl
 distances, the carboxylate carbon to oxygen distances and the carboxylate carbon to phenyl ring distances
 (SADI). The two distances between pyrimidine N11a to Cu1 and N11B to Cu1 were restrained to be similar (SADI).

 All atoms except those of the disordered amide moieties have been refined with anisotropic displacement
 parameters. Rigid bond and similarity restraints have been applied to the anisotropic displacement parameters
 of all the atoms in the structure (RIGU, SIMU).The hydrogen atoms were placed geometrically and refined using a
 riding model.

 Disordered solvent molecules could not be sensibly modelled, so the structure was treated with PLATON SQUEEZE 
 (P. v.d. Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194-201). A total of 1154 electrons were accounted from the 
 P1 cell in this, equating to 1.5 dimethylformamide molecules per asymmetric unit, which have been included in 
 the unit cell contents and calculation of derived parameters.

 A large positive electron denisty peak (3.94 e A^-3) lies on the three-fold symmetry axis 2.00 A from disordered 
 pyrimidine nitrogen atoms N13A and N13B. The electron density is too close to the pyrimidine moieties to be 
 plausibly modelled as a guest solvent and may be an artifiact of fourier truncation errors.,SQUEEZE
;
_vrf_CHEMW03_MFM-126_sq          
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE:
 Disordered solvent molecules could not be sensibly modelled, so the structure was treated with PLATON SQUEEZE 
 (P. v.d. Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194-201). A total of 1154 electrons were accounted from the 
 P1 cell in this, equating to 1.5 dimethylformamide molecules per asymmetric unit, which have been included in 
 the unit cell contents and calculation of derived parameters.
;
_vrf_DIFMX01_MFM-126_sq          
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE:
 A large positive electron denisty peak (3.94 e A^-3) lies on the three-fold symmetry axis 2.00 A from disordered 
 pyrimidine nitrogen atoms N13A and N13B. The electron density is too close to the pyrimidine moieties to be 
 plausibly modelled as a guest solvent and may be an artifiact of fourier truncation errors.
;
_vrf_PLAT084_MFM-126_sq          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE:
 The diffraction of the crystal was weak with little intensity beyond 0.9 A resolution, this is likely 
 a consequence of large volumes of poorly ordered solvent (total void fraction 0.44) and conformational disorder 
 in the majority of the ligand.
;
_vrf_PLAT094_MFM-126_sq          
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.28 Report
RESPONSE:
 A large positive electron denisty peak (3.94 e A^-3) lies on the three-fold symmetry axis 2.00 A from disordered 
 pyrimidine nitrogen atoms N13A and N13B. The electron density is too close to the pyrimidine moieties to be 
 plausibly modelled as a guest solvent and may be an artifiact of fourier truncation errors.
;
_vrf_PLAT097_MFM-126_sq          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.94 eA-3  
RESPONSE:
 A large positive electron denisty peak (3.94 e A^-3) lies on the three-fold symmetry axis 2.00 A from disordered 
 pyrimidine nitrogen atoms N13A and N13B. The electron density is too close to the pyrimidine moieties to be 
 plausibly modelled as a guest solvent and may be an artifiact of fourier truncation errors.
;
_vrf_RFACR01_MFM-126_sq          
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE:
 The diffraction of the crystal was weak with little intensity beyond 0.9 A resolution, this is likely 
 a consequence of large volumes of poorly ordered solvent (total void fraction 0.44) and conformational disorder 
 in the majority of the ligand.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 464 107 '2(C3 H7 N O)'
2 -0.005 0.493 -0.004 3104 833 '21(C3 H7 N O)'
3 0.333 0.667 0.667 466 107 '2(C3 H7 N O)'
4 0.667 0.333 0.333 466 107 '2(C3 H7 N O)'

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_audit_creation_date             2016-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        MFM-126
_chemical_formula_moiety         'C13 H7 Cu N3 O5'
_chemical_formula_sum            'C17.50 H17.50 Cu N4.50 O6.50'
_chemical_formula_weight         458.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C13H7N3O5Cu
_chemical_oxdiff_usercomment     
'CUOBMB in fomblin film on micromount for OB/MS'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.5219(8)
_cell_length_b                   18.5219(8)
_cell_length_c                   34.897(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10367.8(13)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      68.1330
_cell_measurement_theta_min      3.0210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4230
_exptl_crystal_size_max          0.1119
_exptl_crystal_size_mid          0.0618
_exptl_crystal_size_min          0.0454
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            13039
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.032
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3271
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   12.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -63.00   29.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   86.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega   93.00  170.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega   59.00   91.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   86.00  130.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega   31.00   91.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega   17.00  111.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       42.5073   57.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega   17.00  111.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       42.5073   57.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   25.00  104.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000  -60.0000 79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      0.0002460000
_diffrn_orient_matrix_UB_12      0.0041798000
_diffrn_orient_matrix_UB_13      0.0440957000
_diffrn_orient_matrix_UB_21      0.0880895000
_diffrn_orient_matrix_UB_22      0.0770301000
_diffrn_orient_matrix_UB_23      -0.0009373000
_diffrn_orient_matrix_UB_31      -0.0381820000
_diffrn_orient_matrix_UB_32      0.0571820000
_diffrn_orient_matrix_UB_33      -0.0018711000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2629
_reflns_number_total             4060
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.943
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.428
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     988
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.1213
_refine_ls_restrained_S_all      1.518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3468
_refine_ls_wR_factor_ref         0.3815
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Shared sites
{N19E, N19F}
{N19C, N19D}
3. Restrained distances
 O18C-C17C \\sim O18E-C17E \\sim O18F-C17F \\sim O18D-C17D
 with sigma of 0.02
 O43-C41 \\sim O42-C41 \\sim O32-C31 \\sim O33-C31
 with sigma of 0.02
 C31-C23A \\sim C31-C23B \\sim C41-C25A \\sim C41-C25B
 with sigma of 0.02
 C41-C25B \\sim C41-C25A \\sim C31-C23A \\sim C31-C23B
 with sigma of 0.02
 C22B-C21B \\sim C22A-C21A \\sim C26B-C21B \\sim C26A-C21A
 with sigma of 0.02
 C23B-C22B \\sim C23A-C22A \\sim C26B-C25B \\sim C26A-C25A
 with sigma of 0.02
 C24B-C23B \\sim C24A-C23A \\sim C25B-C24B \\sim C25A-C24A
 with sigma of 0.02
 C41-C25B \\sim C41-C25A \\sim C31-C23B \\sim C31-C23A
 with sigma of 0.02
 O18E-C17E \\sim O18C-C17C \\sim O18D-C17D \\sim O18F-C17F
 with sigma of 0.02
 N19D-C17D \\sim N19C-C17C \\sim N19E-C17E \\sim N19F-C17F
 with sigma of 0.02
 N19C-O18C \\sim N19D-O18D \\sim N19E-O18E \\sim N19F-O18F
 with sigma of 0.02
 C21A-N19E \\sim C21A-N19F \\sim C21B-N19C \\sim C21B-N19D
 with sigma of 0.02
 N19C-C21B \\sim N19D-C21B \\sim N19E-C21A \\sim N19F-C21A
 with sigma of 0.02
 N19C-C17C \\sim N19D-C17D \\sim N19F-C17F \\sim N19E-C17E
 with sigma of 0.02
 C17E-C15B \\sim C17F-C15A
 with sigma of 0.02
 C17F-C15A \\sim C15A-C17D \\sim C17C-C15B \\sim C17E-C15B
 with sigma of 0.02
 C17F-C15A \\sim C17D-C15A \\sim C17E-C15B \\sim C17C-C15B
 with sigma of 0.02
 C15B-C14B \\sim C15A-C14A \\sim C16A-C15A \\sim C16B-C15B
 with sigma of 0.02
 N13B-C14B \\sim N13A-C14A \\sim N11A-C16A \\sim N11B-C16B
 with sigma of 0.02
 N13A-C12A \\sim N13B-C12B \\sim N11B-C12B \\sim N11A-C12A
 with sigma of 0.02
 Cu1_$1-N11B \\sim Cu1_$1-N11A
 with sigma of 0.02
 C15B-N13B \\sim N13A-C15A
 with sigma of 0.02
 C14B-C12B \\sim C12A-C14A
 with sigma of 0.02
 N13B-N11B \\sim N11A-N13A
 with sigma of 0.02
 C12B-C16B \\sim C16A-C12A
 with sigma of 0.02
 N11B-C15B \\sim N11A-C15A
 with sigma of 0.02
 C16B-C14B \\sim C16A-C14A
 with sigma of 0.02
 N11B-C16B \\sim N11A-C16A \\sim N11B-C12B \\sim N11A-C12A \\sim N13A-C12A
\\sim N13B-C12B \\sim N13B-
 C14B \\sim N13A-C14A
 with sigma of 0.02
 C15B-C14B \\sim C15A-C14A \\sim C16B-C15B \\sim C16A-C15A
 with sigma of 0.02
4. Restrained planarity
 O32, C31, O33, C23B, C26B
 with sigma of 0.1
 O32, C31, O33, C23A, C26A
 with sigma of 0.1
 O42, C41, O43, C25B, C22B
 with sigma of 0.1
 C22A, C25A, O43, C41, O42
 with sigma of 0.1
 C21B, C22B, C24B, C26B, N19C, N19D
 with sigma of 0.1
 C21A, C22A, C24A, C26A, N19E, N19F
 with sigma of 0.1
 C12A, C14A, C15A, C16A, C17F
 with sigma of 0.1
 C12A, C14A, C15A, C16A, C17D
 with sigma of 0.1
 C12B, C14B, C15B, C16B, C17E
 with sigma of 0.1
 C12B, C14B, C15B, C16B, C17C
 with sigma of 0.1
 C15B, C14B, N11B, N13B, C12B
 with sigma of 0.1
 N11A, C12A, N13A, C14A, C16A, C15A
 with sigma of 0.002
 N11B, C12B, N13B, C14B, C16B, C15B
 with sigma of 0.002
 C15B, C17C, O18C, N19C, N19D
 with sigma of 0.1
 C15B, C17E, O18E, N19E, N19F
 with sigma of 0.1
 C15A, N19E, C17F, O18F, N19F
 with sigma of 0.1
 C15A, N19C, C17D, O18D, N19D
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(N19E) = Uanis(N19F)
Uanis(N19C) = Uanis(N19D)
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=
 Sof(C26B)=Sof(H26B)=1-FVAR(1)
 Sof(C17C)=Sof(O18C)=Sof(N19C)=Sof(H19C)=Sof(C17D)=Sof(O18D)=Sof(N19D)=
 Sof(H19D)=0.5*(1-FVAR(2))
 Sof(C17E)=Sof(O18E)=Sof(N19E)=Sof(H19E)=Sof(C17F)=Sof(O18F)=Sof(N19F)=
 Sof(H19F)=0.5*FVAR(2)
 Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(C26A)=Sof(H26A)=FVAR(1)
 Fixed Sof: N11A(0.5) C12A(0.5) H12A(0.5) N13A(0.5) C14A(0.5) H14A(0.5)
 C15A(0.5) C16A(0.5) H16A(0.5) N11B(0.5) C12B(0.5) H12B(0.5) N13B(0.5)
 C14B(0.5) H14B(0.5) C15B(0.5) C16B(0.5) H16B(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C14A(H14A), C16A(H16A), C12B(H12B), C14B(H14B), C16B(H16B),
 N19C(H19C), N19D(H19D), N19E(H19E), N19F(H19F), C22A(H22A), C24A(H24A),
 C26A(H26A), C22B(H22B), C24B(H24B), C26B(H26B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47617(6) 0.52388(6) 0.46927(3) 0.0737(5) Uani 1 1 d D U . . .
N11A N 0.7864(9) 0.8811(6) 0.7513(4) 0.103(3) Uani 0.5 1 d D U P A 3
C12A C 0.8648(9) 0.8965(5) 0.7500(5) 0.115(3) Uani 0.5 1 d D U P A 3
H12A H 0.8937 0.9111 0.7737 0.138 Uiso 0.5 1 calc R . P A 3
N13A N 0.9082(9) 0.8944(6) 0.7200(5) 0.136(4) Uani 0.5 1 d D U P A 3
C14A C 0.8691(13) 0.8743(8) 0.6868(6) 0.145(5) Uani 0.5 1 d D U P A 3
H14A H 0.8976 0.8720 0.6646 0.174 Uiso 0.5 1 calc R . P A 3
C15A C 0.7892(11) 0.8568(8) 0.6836(5) 0.130(3) Uani 0.5 1 d D U P A 3
C16A C 0.7531(10) 0.8617(7) 0.7169(5) 0.119(3) Uani 0.5 1 d D U P A 3
H16A H 0.6969 0.8495 0.7150 0.143 Uiso 0.5 1 calc R . P A 3
N11B N 0.7851(6) 0.9028(6) 0.7508(4) 0.094(3) Uani 0.5 1 d D U P A 4
C12B C 0.8639(6) 0.9663(5) 0.7499(5) 0.113(4) Uani 0.5 1 d D U P A 4
H12B H 0.8924 0.9801 0.7738 0.135 Uiso 0.5 1 calc R . P A 4
N13B N 0.9074(7) 1.0124(7) 0.7203(4) 0.141(5) Uani 0.5 1 d D U P A 4
C14B C 0.8695(12) 0.9947(11) 0.6868(6) 0.149(5) Uani 0.5 1 d D U P A 4
H14B H 0.8986 1.0264 0.6649 0.178 Uiso 0.5 1 calc R . P A 4
C15B C 0.7899(10) 0.9324(9) 0.6831(5) 0.127(4) Uani 0.5 1 d D U P A 4
C16B C 0.7534(10) 0.8906(10) 0.7161(5) 0.119(4) Uani 0.5 1 d D U P A 4
H16B H 0.6974 0.8466 0.7137 0.143 Uiso 0.5 1 calc R . P A 4
C17C C 0.7533(13) 0.9191(14) 0.6441(6) 0.112(3) Uiso 0.325(5) 1 d D U P A 8
O18C O 0.7919(17) 0.9891(16) 0.6225(9) 0.156(8) Uiso 0.325(5) 1 d D U P A 8
N19C N 0.6921(8) 0.8462(8) 0.6349(4) 0.105(2) Uani 0.325(5) 1 d D U P A 8
H19C H 0.6782 0.8067 0.6521 0.127 Uiso 0.325(5) 1 calc R . P A 8
C17D C 0.7536(14) 0.8357(12) 0.6442(6) 0.113(3) Uiso 0.325(5) 1 d D U P A 6
O18D O 0.7955(18) 0.808(2) 0.6219(9) 0.160(9) Uiso 0.325(5) 1 d D U P A 6
N19D N 0.6921(8) 0.8462(8) 0.6349(4) 0.105(2) Uani 0.325(5) 1 d D U P A 6
H19D H 0.6777 0.8716 0.6520 0.127 Uiso 0.325(5) 1 calc R . P A 6
C17E C 0.7337(15) 0.9076(14) 0.6489(6) 0.114(3) Uiso 0.175(5) 1 d D U P A 7
O18E O 0.690(3) 0.949(3) 0.6543(13) 0.141(10) Uiso 0.175(5) 1 d D U P A 7
N19E N 0.7232(12) 0.8611(11) 0.6194(6) 0.101(2) Uani 0.175(5) 1 d D U P A 7
H19E H 0.7577 0.8414 0.6189 0.121 Uiso 0.175(5) 1 calc R . P A 7
C17F C 0.7322(16) 0.8265(16) 0.6496(7) 0.115(3) Uiso 0.175(5) 1 d D U P A 5
O18F O 0.687(3) 0.742(2) 0.6572(13) 0.133(11) Uiso 0.175(5) 1 d D U P A 5
N19F N 0.7232(12) 0.8611(11) 0.6194(6) 0.101(2) Uani 0.175(5) 1 d D U P A 5
H19F H 0.7607 0.9144 0.6181 0.121 Uiso 0.175(5) 1 calc R . P A 5
C21A C 0.6683(13) 0.8350(13) 0.5878(6) 0.100(2) Uani 0.351(11) 1 d D U P A 1
C22A C 0.6440(17) 0.7568(15) 0.5732(8) 0.093(3) Uani 0.351(11) 1 d D U P A 1
H22A H 0.6669 0.7242 0.5823 0.112 Uiso 0.351(11) 1 calc R . P A 1
C23A C 0.583(2) 0.7278(13) 0.5438(10) 0.090(3) Uani 0.351(11) 1 d D U P A 1
C24A C 0.561(3) 0.781(2) 0.5260(11) 0.088(3) Uani 0.351(11) 1 d D U P A 1
H24A H 0.5320 0.7660 0.5023 0.105 Uiso 0.351(11) 1 calc R . P A 1
C25A C 0.5835(11) 0.8557(15) 0.5435(9) 0.090(3) Uani 0.351(11) 1 d D U P A 1
C26A C 0.6421(17) 0.8877(18) 0.5737(9) 0.092(3) Uani 0.351(11) 1 d D U P A 1
H26A H 0.6623 0.9423 0.5836 0.111 Uiso 0.351(11) 1 calc R . P A 1
C21B C 0.6444(8) 0.8219(8) 0.6004(4) 0.100(2) Uani 0.649(11) 1 d D U P A 2
C22B C 0.6209(10) 0.7457(9) 0.5832(5) 0.094(3) Uani 0.649(11) 1 d D U P A 2
H22B H 0.6354 0.7085 0.5950 0.113 Uiso 0.649(11) 1 calc R . P A 2
C23B C 0.5757(14) 0.7226(9) 0.5484(6) 0.090(2) Uani 0.649(11) 1 d D U P A 2
C24B C 0.5552(14) 0.7776(11) 0.5320(6) 0.085(2) Uani 0.649(11) 1 d D U P A 2
H24B H 0.5261 0.7630 0.5083 0.102 Uiso 0.649(11) 1 calc R . P A 2
C25B C 0.5752(10) 0.8530(9) 0.5486(5) 0.089(2) Uani 0.649(11) 1 d D U P A 2
C26B C 0.6210(10) 0.8744(10) 0.5831(5) 0.095(3) Uani 0.649(11) 1 d D U P A 2
H26B H 0.6362 0.9263 0.5948 0.113 Uiso 0.649(11) 1 calc R . P A 2
C31 C 0.5511(4) 0.6417(5) 0.5294(2) 0.0895(17) Uani 1 1 d D U . . .
O32 O 0.5189(4) 0.6294(3) 0.49680(18) 0.0935(15) Uani 1 1 d D U . . .
O33 O 0.5606(4) 0.5897(3) 0.54837(19) 0.0943(16) Uani 1 1 d D U . . .
C41 C 0.5508(4) 0.9093(4) 0.5296(2) 0.0900(17) Uani 1 1 d D U . . .
O42 O 0.5188(4) 0.8896(3) 0.49700(19) 0.0954(16) Uani 1 1 d D U . . .
O43 O 0.5608(4) 0.9710(3) 0.54798(19) 0.0949(16) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.635(2) 10_666 ?
Cu1 N11A 2.142(11) 8_654 ?
Cu1 N11B 2.143(11) 8_654 ?
Cu1 O32 1.955(6) . ?
Cu1 O33 1.959(5) 10_666 ?
Cu1 O42 1.956(6) 3_565 ?
Cu1 O43 1.954(5) 12_656 ?
N11A Cu1 2.142(11) 6_565 ?
N11A C12A 1.332(13) . ?
N11A C16A 1.314(13) . ?
C12A H12A 0.9500 . ?
C12A N13A 1.333(13) . ?
N13A C14A 1.318(14) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.352(18) . ?
C15A C16A 1.369(17) . ?
C15A C17D 1.49(3) . ?
C15A C17F 1.50(3) . ?
C16A H16A 0.9500 . ?
N11B Cu1 2.143(11) 6_565 ?
N11B C12B 1.341(11) . ?
N11B C16B 1.315(13) . ?
C12B H12B 0.9500 . ?
C12B N13B 1.326(13) . ?
N13B C14B 1.320(14) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.349(17) . ?
C15B C16B 1.364(17) . ?
C15B C17C 1.48(3) . ?
C15B C17E 1.50(3) . ?
C16B H16B 0.9500 . ?
C17C O18C 1.35(3) . ?
C17C N19C 1.30(2) . ?
N19C H19C 0.8800 . ?
N19C C21B 1.426(19) . ?
C17D O18D 1.37(3) . ?
C17D N19D 1.29(2) . ?
N19D H19D 0.8800 . ?
N19D C21B 1.426(19) . ?
C17E O18E 1.38(3) . ?
C17E N19E 1.29(2) . ?
N19E H19E 0.8800 . ?
N19E C21A 1.41(2) . ?
C17F O18F 1.38(3) . ?
C17F N19F 1.29(2) . ?
N19F H19F 0.8800 . ?
N19F C21A 1.41(2) . ?
C21A C22A 1.381(17) . ?
C21A C26A 1.382(17) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.417(18) . ?
C23A C24A 1.379(16) . ?
C23A C31 1.484(16) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.380(16) . ?
C25A C26A 1.412(18) . ?
C25A C41 1.478(16) . ?
C26A H26A 0.9500 . ?
C21B C22B 1.389(14) . ?
C21B C26B 1.385(14) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.413(15) . ?
C23B C24B 1.377(12) . ?
C23B C31 1.486(13) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.380(12) . ?
C25B C26B 1.411(15) . ?
C25B C41 1.483(13) . ?
C26B H26B 0.9500 . ?
C31 O32 1.252(9) . ?
C31 O33 1.250(8) . ?
O33 Cu1 1.959(5) 10_666 ?
C41 O42 1.250(9) . ?
C41 O43 1.242(8) . ?
O42 Cu1 1.956(6) 2_665 ?
O43 Cu1 1.954(5) 11_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11A Cu1 Cu1 173.4(3) 8_654 10_666 ?
N11B Cu1 Cu1 173.9(4) 8_654 10_666 ?
O32 Cu1 Cu1 84.22(18) . 10_666 ?
O32 Cu1 N11A 93.4(5) . 8_654 ?
O32 Cu1 N11B 101.8(4) . 8_654 ?
O32 Cu1 O33 167.9(3) . 10_666 ?
O32 Cu1 O42 89.1(3) . 3_565 ?
O33 Cu1 Cu1 83.68(18) 10_666 10_666 ?
O33 Cu1 N11A 98.7(5) 10_666 8_654 ?
O33 Cu1 N11B 90.3(4) 10_666 8_654 ?
O42 Cu1 Cu1 83.99(18) 3_565 10_666 ?
O42 Cu1 N11A 102.1(3) 3_565 8_654 ?
O42 Cu1 N11B 94.8(3) 3_565 8_654 ?
O42 Cu1 O33 88.9(3) 3_565 10_666 ?
O43 Cu1 Cu1 83.42(18) 12_656 10_666 ?
O43 Cu1 N11A 90.4(3) 12_656 8_654 ?
O43 Cu1 N11B 97.9(3) 12_656 8_654 ?
O43 Cu1 O32 88.5(3) 12_656 . ?
O43 Cu1 O33 90.8(3) 12_656 10_666 ?
O43 Cu1 O42 167.4(3) 12_656 3_565 ?
C12A N11A Cu1 124.9(10) . 6_565 ?
C16A N11A Cu1 123.1(11) . 6_565 ?
C16A N11A C12A 109.9(12) . . ?
N11A C12A H12A 115.5 . . ?
N11A C12A N13A 129.1(14) . . ?
N13A C12A H12A 115.5 . . ?
C14A N13A C12A 116.3(15) . . ?
N13A C14A H14A 119.2 . . ?
N13A C14A C15A 121.5(17) . . ?
C15A C14A H14A 119.2 . . ?
C14A C15A C16A 115.2(17) . . ?
C14A C15A C17D 115.3(17) . . ?
C14A C15A C17F 129.7(17) . . ?
C16A C15A C17D 129.5(17) . . ?
C16A C15A C17F 115.0(16) . . ?
N11A C16A C15A 128.0(14) . . ?
N11A C16A H16A 116.0 . . ?
C15A C16A H16A 116.0 . . ?
C12B N11B Cu1 123.2(10) . 6_565 ?
C16B N11B Cu1 125.2(9) . 6_565 ?
C16B N11B C12B 109.1(12) . . ?
N11B C12B H12B 115.6 . . ?
N13B C12B N11B 128.9(13) . . ?
N13B C12B H12B 115.6 . . ?
C14B N13B C12B 117.0(13) . . ?
N13B C14B H14B 119.5 . . ?
N13B C14B C15B 121.0(16) . . ?
C15B C14B H14B 119.5 . . ?
C14B C15B C16B 115.1(17) . . ?
C14B C15B C17C 116.2(16) . . ?
C14B C15B C17E 129.3(16) . . ?
C16B C15B C17C 128.6(16) . . ?
C16B C15B C17E 115.3(14) . . ?
N11B C16B C15B 128.9(14) . . ?
N11B C16B H16B 115.5 . . ?
C15B C16B H16B 115.5 . . ?
O18C C17C C15B 112(2) . . ?
N19C C17C C15B 119.2(18) . . ?
N19C C17C O18C 129(2) . . ?
C17C N19C H19C 115.9 . . ?
C17C N19C C21B 128.2(13) . . ?
C21B N19C H19C 115.9 . . ?
O18D C17D C15A 111(2) . . ?
N19D C17D C15A 120.1(19) . . ?
N19D C17D O18D 129(2) . . ?
C17D N19D H19D 115.9 . . ?
C17D N19D C21B 128.3(14) . . ?
C21B N19D H19D 115.9 . . ?
O18E C17E C15B 103(2) . . ?
N19E C17E C15B 133(2) . . ?
N19E C17E O18E 123(2) . . ?
C17E N19E H19E 113.1 . . ?
C17E N19E C21A 133.8(17) . . ?
C21A N19E H19E 113.1 . . ?
O18F C17F C15A 101(2) . . ?
N19F C17F C15A 135(2) . . ?
N19F C17F O18F 124(2) . . ?
C17F N19F H19F 112.0 . . ?
C17F N19F C21A 136.1(18) . . ?
C21A N19F H19F 112.0 . . ?
C22A C21A N19E 117(2) . . ?
C22A C21A N19F 117(2) . . ?
C22A C21A C26A 124(3) . . ?
C26A C21A N19E 119(2) . . ?
C26A C21A N19F 119(2) . . ?
C21A C22A H22A 121.8 . . ?
C21A C22A C23A 116(2) . . ?
C23A C22A H22A 121.8 . . ?
C22A C23A C31 118(2) . . ?
C24A C23A C22A 121(2) . . ?
C24A C23A C31 121(2) . . ?
C23A C24A H24A 121.0 . . ?
C23A C24A C25A 118(3) . . ?
C25A C24A H24A 121.0 . . ?
C24A C25A C26A 122(2) . . ?
C24A C25A C41 121(2) . . ?
C26A C25A C41 117(2) . . ?
C21A C26A C25A 116(2) . . ?
C21A C26A H26A 122.0 . . ?
C25A C26A H26A 122.0 . . ?
C22B C21B N19C 121.1(12) . . ?
C22B C21B N19D 121.1(12) . . ?
C26B C21B N19C 120.6(13) . . ?
C26B C21B N19D 120.6(13) . . ?
C26B C21B C22B 118.3(16) . . ?
C21B C22B H22B 119.4 . . ?
C21B C22B C23B 121.2(12) . . ?
C23B C22B H22B 119.4 . . ?
C22B C23B C31 121.7(12) . . ?
C24B C23B C22B 118.2(13) . . ?
C24B C23B C31 120.1(14) . . ?
C23B C24B H24B 118.6 . . ?
C23B C24B C25B 122.8(16) . . ?
C25B C24B H24B 118.6 . . ?
C24B C25B C26B 117.4(13) . . ?
C24B C25B C41 120.2(14) . . ?
C26B C25B C41 122.3(12) . . ?
C21B C26B C25B 122.1(13) . . ?
C21B C26B H26B 119.0 . . ?
C25B C26B H26B 119.0 . . ?
O32 C31 C23A 113.6(15) . . ?
O32 C31 C23B 117.8(9) . . ?
O33 C31 C23A 121.1(15) . . ?
O33 C31 C23B 116.8(10) . . ?
O33 C31 O32 125.3(7) . . ?
C31 O32 Cu1 123.1(5) . . ?
C31 O33 Cu1 123.7(6) . 10_666 ?
O42 C41 C25A 113.4(15) . . ?
O42 C41 C25B 117.9(10) . . ?
O43 C41 C25A 121.7(16) . . ?
O43 C41 C25B 117.4(10) . . ?
O43 C41 O42 124.6(7) . . ?
C41 O42 Cu1 123.5(5) . 2_665 ?
C41 O43 Cu1 124.4(6) . 11_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N11A C12A N13A 164.0(8) 6_565 . . . ?
Cu1 N11A C16A C15A -164.4(9) 6_565 . . . ?
Cu1 N11B C12B N13B -162.9(9) 6_565 . . . ?
Cu1 N11B C16B C15B 162.5(9) 6_565 . . . ?
N11A C12A N13A C14A 0.01(8) . . . . ?
C12A N11A C16A C15A -0.04(18) . . . . ?
C12A N13A C14A C15A -0.02(17) . . . . ?
N13A C14A C15A C16A 0.0(2) . . . . ?
N13A C14A C15A C17D 179.6(10) . . . . ?
N13A C14A C15A C17F -174.6(13) . . . . ?
C14A C15A C16A N11A 0.0(2) . . . . ?
C14A C15A C17D O18D 22.6(17) . . . . ?
C14A C15A C17D N19D -156.0(13) . . . . ?
C14A C15A C17F O18F 98(2) . . . . ?
C14A C15A C17F N19F -79(3) . . . . ?
C16A N11A C12A N13A 0.02(7) . . . . ?
C16A C15A C17D O18D -157.8(16) . . . . ?
C16A C15A C17D N19D 24(2) . . . . ?
C16A C15A C17F O18F -77(2) . . . . ?
C16A C15A C17F N19F 106(3) . . . . ?
N11B C12B N13B C14B -0.01(7) . . . . ?
C12B N11B C16B C15B 0.03(18) . . . . ?
C12B N13B C14B C15B 0.02(17) . . . . ?
N13B C14B C15B C16B 0.0(2) . . . . ?
N13B C14B C15B C17C 179.1(10) . . . . ?
N13B C14B C15B C17E 173.8(14) . . . . ?
C14B C15B C16B N11B 0.0(2) . . . . ?
C14B C15B C17C O18C -24.2(15) . . . . ?
C14B C15B C17C N19C 155.4(12) . . . . ?
C14B C15B C17E O18E -94(2) . . . . ?
C14B C15B C17E N19E 85(2) . . . . ?
C16B N11B C12B N13B -0.01(7) . . . . ?
C16B C15B C17C O18C 154.7(15) . . . . ?
C16B C15B C17C N19C -25.7(17) . . . . ?
C16B C15B C17E O18E 79.4(19) . . . . ?
C16B C15B C17E N19E -102(2) . . . . ?
C17C C15B C16B N11B -178.9(11) . . . . ?
C17C N19C C21B C22B 139.6(14) . . . . ?
C17C N19C C21B C26B -39.8(17) . . . . ?
O18C C17C N19C C21B -5(2) . . . . ?
N19C C21B C22B C23B -178.2(14) . . . . ?
N19C C21B C26B C25B 178.8(12) . . . . ?
C17D C15A C16A N11A -179.5(12) . . . . ?
C17D N19D C21B C22B 40.4(18) . . . . ?
C17D N19D C21B C26B -139.1(16) . . . . ?
O18D C17D N19D C21B 9(3) . . . . ?
N19D C21B C22B C23B -178.2(14) . . . . ?
N19D C21B C26B C25B 178.8(12) . . . . ?
C17E C15B C16B N11B -174.7(11) . . . . ?
C17E N19E C21A C22A -147(2) . . . . ?
C17E N19E C21A C26A 32(2) . . . . ?
O18E C17E N19E C21A -4(3) . . . . ?
N19E C21A C22A C23A 174(2) . . . . ?
N19E C21A C26A C25A -176.4(17) . . . . ?
C17F C15A C16A N11A 175.5(11) . . . . ?
C17F N19F C21A C22A -38(3) . . . . ?
C17F N19F C21A C26A 141(2) . . . . ?
O18F C17F N19F C21A 6(3) . . . . ?
N19F C21A C22A C23A 174(2) . . . . ?
N19F C21A C26A C25A -176.4(17) . . . . ?
C21A C22A C23A C24A 12(5) . . . . ?
C21A C22A C23A C31 -176(2) . . . . ?
C22A C21A C26A C25A 3(2) . . . . ?
C22A C23A C24A C25A -16(5) . . . . ?
C22A C23A C31 O32 -159(2) . . . . ?
C22A C23A C31 O33 18(4) . . . . ?
C23A C24A C25A C26A 14(4) . . . . ?
C23A C24A C25A C41 -170(3) . . . . ?
C23A C31 O32 Cu1 177.0(18) . . . . ?
C23A C31 O33 Cu1 -178(2) . . . 10_666 ?
C24A C23A C31 O32 13(4) . . . . ?
C24A C23A C31 O33 -170(3) . . . . ?
C24A C25A C26A C21A -8(3) . . . . ?
C24A C25A C41 O42 -15(2) . . . . ?
C24A C25A C41 O43 170.1(19) . . . . ?
C25A C41 O42 Cu1 -176.2(7) . . . 2_665 ?
C25A C41 O43 Cu1 177.3(7) . . . 11_566 ?
C26A C21A C22A C23A -5(3) . . . . ?
C26A C25A C41 O42 160.9(15) . . . . ?
C26A C25A C41 O43 -14.0(19) . . . . ?
C21B C22B C23B C24B 0(3) . . . . ?
C21B C22B C23B C31 179.2(14) . . . . ?
C22B C21B C26B C25B -0.7(17) . . . . ?
C22B C23B C24B C25B -2(3) . . . . ?
C22B C23B C31 O32 -172.7(14) . . . . ?
C22B C23B C31 O33 11(2) . . . . ?
C23B C24B C25B C26B 2(3) . . . . ?
C23B C24B C25B C41 -179.6(16) . . . . ?
C23B C31 O32 Cu1 -175.7(11) . . . . ?
C23B C31 O33 Cu1 174.7(11) . . . 10_666 ?
C24B C23B C31 O32 7(2) . . . . ?
C24B C23B C31 O33 -169.7(15) . . . . ?
C24B C25B C26B C21B -1(2) . . . . ?
C24B C25B C41 O42 -6.3(17) . . . . ?
C24B C25B C41 O43 171.1(12) . . . . ?
C25B C41 O42 Cu1 175.7(8) . . . 2_665 ?
C25B C41 O43 Cu1 -174.1(8) . . . 11_566 ?
C26B C21B C22B C23B 1.3(18) . . . . ?
C26B C25B C41 O42 171.9(12) . . . . ?
C26B C25B C41 O43 -10.8(17) . . . . ?
C31 C23A C24A C25A 171(3) . . . . ?
C31 C23B C24B C25B 179.0(17) . . . . ?
O32 C31 O33 Cu1 -1.4(8) . . . 10_666 ?
O33 C31 O32 Cu1 0.4(8) . . . . ?
C41 C25A C26A C21A 176.4(13) . . . . ?
C41 C25B C26B C21B -179.2(11) . . . . ?
O42 C41 O43 Cu1 3.0(9) . . . 11_566 ?
O43 C41 O42 Cu1 -1.4(9) . . . 2_665 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 -4 11 0.0459 -5.9887 -4.0191 10.9930 0.4665 -0.8474 -0.0217
-7 12 0 0.0618 -6.9959 12.0062 0.0015 0.0485 0.3086 0.9537
8 -12 1 0.0469 7.9972 -12.0077 0.9974 -0.0042 -0.2214 -0.9938
-11 9 -1 0.0557 -10.9988 9.0062 -0.9963 -0.0090 -0.2742 0.9368
7 4 -9 0.0148 6.9913 4.0160 -8.9950 -0.3781 0.9336 -0.0205
-12 7 -6 0.0433 -12.0060 7.0128 -5.9918 -0.2379 -0.5118 0.8706
-2 1 22 0.0328 -1.9726 0.9666 21.9826 0.9729 -0.1199 0.0895
-5 -4 -15 0.0148 -5.0208 -3.9790 -14.9860 -0.6787 -0.7347 -0.0078
11 -9 6 0.0503 11.0050 -9.0139 5.9922 0.2293 0.2695 -0.9468
1 0 -23 0.0115 0.9716 0.0354 -22.9815 -1.0130 0.1099 0.0079
7 3 11 0.0197 7.0157 2.9847 10.9887 0.4988 0.8376 -0.1178

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide'
####################################################################### 
# 
# 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_MFM-137_sq
_database_code_depnum_ccdc_archive 'CCDC 1857735'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_nottingham_internal_coll_name   CUOBMF
_nottingham_internal_coll_number 13169
_nottingham_internal_coll_client OB/MS
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '25.0000, 100.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxob1
_nottingham_internal_coll_date   23/01/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 28/01/2014
_nottingham_internal_process_user pcxob1
_nottingham_internal_solution_date 10/11/2014
_nottingham_internal_solution_user pcxob1
_nottingham_internal_refinement_date 26/1/2016
_nottingham_internal_refinement_user pcxob1/pczspa/WL/AJB
_nottingham_internal_self_archive_date 26/1/2016
_nottingham_internal_self_validation_date 26/1/2016
_nottingham_internal_self_validation_user pczwl
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;Pyrimidyl ring N11-C16, phenyl ring C21-C26 and alkyne atom C27 were found to be 
disordered over two orientations. The occupancies of these disorder components 
were refined before being fixed at 0.5 each. Geometric similarity restraints were 
applied to the bond distances round the disorderd phenyl and pyrimidyl rings (SADI). 
The disordered phenyl and pyrimidyl rings were restrained to have approximately planar 
geometries (FLAT). The disordered alkyne C-C triple bond distances were restrained to 
be the same length (SADI). Rigid bond and similarity restraints were applied to the 
anisotropic thermal displacement parameters of the disordered atoms (RIGU and SIMU). 
Several disordered solvent molecules could not be sensibly modelled, and so the 
structure was treated with PLATON SQUEEZE (P. v.d. Sluis & A.L. Spek, Acta Cryst. 
1990, A46, 194-201). A total of 1811 electrons were accounted for in the P1 cell, 
equating to 2.5 dimethylformamide molecules per asymmetric unit, these are included 
in the chemical formula and in all quantities calculated from it.,SQUEEZE
;
_vrf_CHEMW03_MFM-137_sq          
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Several disordered solvent molecules could not be sensibly
 modelled, and so the structure was treated with PLATON SQUEEZE (P. v.d.
 Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194-201).
;
_audit_creation_date             2016-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        MFM-137
_chemical_formula_moiety         'C20 H10 Cu N2 O4, 2.5(C3 H7 N O)'
_chemical_formula_sum            'C27.50 H27.50 Cu N4.50 O6.50'
_chemical_formula_weight         588.58
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     
'CUOBMF #13169 in fomblin film on micromount for OB /MS'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.1817(4)
_cell_length_b                   18.1817(4)
_cell_length_c                   49.5775(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14193.4(7)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.4270
_cell_measurement_theta_min      3.3250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5490
_exptl_crystal_size_max          0.3693
_exptl_crystal_size_mid          0.3151
_exptl_crystal_size_min          0.0158
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            22635
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.469
_diffrn_reflns_theta_min         2.674
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   29.00   92.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4304   38.0000  -90.0000 63

#__ type_ start__ end____ width___ exp.time_
  2 omega   11.00   72.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4304  -99.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega   38.00   91.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00  108.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295  -94.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   55.00   84.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295  -30.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   85.00  133.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295   38.0000   75.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega  128.00  173.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295   45.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  8 omega   11.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4304   77.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega   16.00  110.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4304   57.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00  109.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295  -94.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
 11 omega   83.00  110.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295   45.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   84.00  178.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3295   30.0000  -90.0000 94
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0730363000
_diffrn_orient_matrix_UB_12      0.0182897000
_diffrn_orient_matrix_UB_13      -0.0048790000
_diffrn_orient_matrix_UB_21      0.0148109000
_diffrn_orient_matrix_UB_22      0.0020367000
_diffrn_orient_matrix_UB_23      -0.0306523000
_diffrn_orient_matrix_UB_31      -0.0633460000
_diffrn_orient_matrix_UB_32      -0.0960815000
_diffrn_orient_matrix_UB_33      -0.0015961000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5274
_reflns_number_total             6283
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1159P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1650
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C21A-C22A \\sim C26A-C21A \\sim C15A-C21A \\sim C16A-C15A \\sim C14A-C15A
 with sigma of 0.02
 C14-C15 \\sim C16-C15 \\sim C15-C21 \\sim C21-C22 \\sim C26-C21
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A \\sim C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A \\sim C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A \\sim C26-C21 \\sim C26A-C21A
 with sigma of 0.02
 C15-C21 \\sim C15A-C21A
 with sigma of 0.02
 C14-C15 \\sim C16-C15 \\sim C16A-C15A \\sim C14A-C15A
 with sigma of 0.02
 N13-C14 \\sim N11-C16 \\sim N11A-C16A \\sim N13A-C14A
 with sigma of 0.02
 N13-C12 \\sim N11-C12 \\sim N11A-C12A \\sim N13A-C12A
 with sigma of 0.02
 C23A-C24A \\sim C24A-C27A \\sim C25A-C24A \\sim C28-C31
 with sigma of 0.02
 C23-C24 \\sim C25-C24 \\sim C24-C27 \\sim C28-C31
 with sigma of 0.02
 C28-C27 \\sim C28-C27A
 with sigma of 0.02
 C24-C27 \\sim C24A-C27A
 with sigma of 0.02
3. Restrained planarity
 C16A, C15A, C14A, C12A, N11A, N13A, C21A
 with sigma of 0.1
 C14, C15, N11, C12, N13, C16, C21
 with sigma of 0.1
 C28, C25A, C26A, C21A, C22A, C23A, C24A, C27A
 with sigma of 0.1
 C28, C27, C21, C26, C25, C24, C23, C22
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C27A) = Uanis(C27)
5. Rigid body (RIGU) restrains
 C27, C21, C26, C25, C24, C23, C22, C25A, C26A, C21A, C22A, C23A, C14, C15,
 C16A, N11, C12, N13, C15A, C14A, C12A, N11A, N13A, C16, C24A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C27(0.5) C24(0.5) C23(0.5) H23(0.5) C22(0.5) H22(0.5) C21(0.5)
 C26(0.5) H26(0.5) C25(0.5) H25(0.5) C15(0.5) C14(0.5) H14(0.5) N13(0.5)
 C12(0.5) H12(0.5) N11(0.5) C16(0.5) H16(0.5) C27A(0.5) C24A(0.5) C23A(0.5)
 H23A(0.5) C22A(0.5) H22A(0.5) C21A(0.5) C26A(0.5) H26A(0.5) C25A(0.5)
 H25A(0.5) C15A(0.5) C14A(0.5) H14A(0.5) N13A(0.5) C12A(0.5) H12A(0.5)
 N11A(0.5) C16A(0.5) H16A(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C32(H32), C36(H36), C23(H23), C22(H22), C26(H26), C25(H25),
 C14(H14), C12(H12), C16(H16), C23A(H23A), C22A(H22A), C26A(H26A), C25A(H25A),
 C14A(H14A), C12A(H12A), C16A(H16A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.38550(2) 0.19274(2) 0.64567(2) 0.03628(14) Uani 1 1 d . . . . .
O42 O 0.44204(10) 0.29648(11) 0.66716(3) 0.0514(4) Uani 1 1 d . . . . .
O43 O 0.35593(10) 0.25358(12) 0.70309(3) 0.0545(4) Uani 1 1 d . . . . .
O52 O 0.70335(11) 0.55776(10) 0.66709(3) 0.0516(4) Uani 1 1 d . . . . .
O53 O 0.74638(11) 0.64409(11) 0.70309(3) 0.0540(4) Uani 1 1 d . . . . .
C41 C 0.42040(14) 0.30722(15) 0.69039(4) 0.0454(5) Uani 1 1 d . . . . .
C51 C 0.69282(15) 0.57943(14) 0.69034(4) 0.0463(5) Uani 1 1 d . . . . .
C35 C 0.47746(16) 0.38985(16) 0.70356(4) 0.0504(5) Uani 1 1 d . . . . .
C34 C 0.55273(15) 0.44712(15) 0.69099(4) 0.0471(5) Uani 1 1 d . . . . .
H34 H 0.5654 0.4346 0.6736 0.056 Uiso 1 1 calc R . . . .
C33 C 0.61004(16) 0.52279(16) 0.70363(5) 0.0513(5) Uani 1 1 d . . . . .
C32 C 0.59113(19) 0.54170(18) 0.72901(5) 0.0634(7) Uani 1 1 d . . . . .
H32 H 0.6301 0.5933 0.7377 0.076 Uiso 1 1 calc R . . . .
C31 C 0.5148(2) 0.4849(2) 0.74176(6) 0.0702(8) Uani 1 1 d D . . . .
C36 C 0.45810(18) 0.40888(19) 0.72898(5) 0.0633(7) Uani 1 1 d . . . . .
H36 H 0.4063 0.3700 0.7376 0.076 Uiso 1 1 calc R . . . .
C28 C 0.4966(2) 0.5032(2) 0.76829(6) 0.0804(10) Uani 1 1 d D . . . .
C27 C 0.4748(17) 0.5081(13) 0.79035(19) 0.087(3) Uani 0.5 1 d D U P A 1
C24 C 0.4521(6) 0.5208(6) 0.81724(17) 0.073(2) Uani 0.5 1 d D U P A 1
C23 C 0.3695(5) 0.4673(5) 0.82632(12) 0.0750(18) Uani 0.5 1 d D U P A 1
H23 H 0.3279 0.4264 0.8146 0.090 Uiso 0.5 1 calc R . P A 1
C22 C 0.3485(4) 0.4745(4) 0.85269(11) 0.0702(16) Uani 0.5 1 d D U P A 1
H22 H 0.2924 0.4376 0.8590 0.084 Uiso 0.5 1 calc R . P A 1
C21 C 0.4087(4) 0.5353(4) 0.87032(11) 0.0539(12) Uani 0.5 1 d D U P A 1
C26 C 0.4912(4) 0.5865(5) 0.86121(13) 0.0707(19) Uani 0.5 1 d D U P A 1
H26 H 0.5332 0.6259 0.8732 0.085 Uiso 0.5 1 calc R . P A 1
C25 C 0.5135(5) 0.5809(6) 0.83447(14) 0.087(2) Uani 0.5 1 d D U P A 1
H25 H 0.5696 0.6176 0.8282 0.104 Uiso 0.5 1 calc R . P A 1
C15 C 0.3866(3) 0.5408(3) 0.89804(8) 0.0457(9) Uani 0.5 1 d D U P A 1
C14 C 0.3104(3) 0.5399(3) 0.90438(9) 0.0521(11) Uani 0.5 1 d D U P A 1
H14 H 0.2738 0.5357 0.8900 0.062 Uiso 0.5 1 calc R . P A 1
N13 N 0.2874(4) 0.5447(5) 0.92960(11) 0.0523(14) Uani 0.5 1 d D U P A 1
C12 C 0.3415(3) 0.5525(3) 0.94877(8) 0.0458(9) Uani 0.5 1 d D U P A 1
H12 H 0.3271 0.5588 0.9667 0.055 Uiso 0.5 1 calc R . P A 1
N11 N 0.4148(3) 0.5525(3) 0.94541(10) 0.0360(10) Uani 0.5 1 d D U P A 1
C16 C 0.4359(9) 0.5470(9) 0.92011(18) 0.043(2) Uani 0.5 1 d D U P A 1
H16 H 0.4876 0.5472 0.9170 0.052 Uiso 0.5 1 calc R . P A 1
C27A C 0.4915(17) 0.5256(14) 0.7903(2) 0.087(3) Uani 0.5 1 d D U P A 2
C24A C 0.4817(6) 0.5483(6) 0.81759(19) 0.079(3) Uani 0.5 1 d D U P A 2
C23A C 0.4212(6) 0.4869(5) 0.83471(14) 0.086(2) Uani 0.5 1 d D U P A 2
H23A H 0.3857 0.4307 0.8283 0.103 Uiso 0.5 1 calc R . P A 2
C22A C 0.4127(4) 0.5081(4) 0.86120(13) 0.0666(17) Uani 0.5 1 d D U P A 2
H22A H 0.3720 0.4662 0.8730 0.080 Uiso 0.5 1 calc R . P A 2
C21A C 0.4645(4) 0.5912(4) 0.87019(10) 0.0534(13) Uani 0.5 1 d D U P A 2
C26A C 0.5239(4) 0.6522(4) 0.85244(10) 0.0686(15) Uani 0.5 1 d D U P A 2
H26A H 0.5583 0.7089 0.8586 0.082 Uiso 0.5 1 calc R . P A 2
C25A C 0.5340(4) 0.6321(5) 0.82616(12) 0.0780(19) Uani 0.5 1 d D U P A 2
H25A H 0.5749 0.6738 0.8144 0.094 Uiso 0.5 1 calc R . P A 2
C15A C 0.4596(3) 0.6141(3) 0.89820(8) 0.0454(9) Uani 0.5 1 d D U P A 2
C14A C 0.4618(3) 0.6902(3) 0.90449(9) 0.0518(11) Uani 0.5 1 d D U P A 2
H14A H 0.4678 0.7275 0.8902 0.062 Uiso 0.5 1 calc R . P A 2
N13A N 0.4558(5) 0.7127(4) 0.92951(11) 0.0532(14) Uani 0.5 1 d D U P A 2
C12A C 0.4483(3) 0.6586(3) 0.94871(8) 0.0473(10) Uani 0.5 1 d D U P A 2
H12A H 0.4428 0.6733 0.9667 0.057 Uiso 0.5 1 calc R . P A 2
N11A N 0.4477(3) 0.5853(3) 0.94529(10) 0.0351(9) Uani 0.5 1 d D U P A 2
C16A C 0.4526(8) 0.5636(9) 0.92000(18) 0.042(2) Uani 0.5 1 d D U P A 2
H16A H 0.4513 0.5114 0.9168 0.050 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6521(5) 13_556 ?
Cu1 O42 1.9522(16) . ?
Cu1 O43 1.9646(17) 13_556 ?
Cu1 O52 1.9523(16) 2_655 ?
Cu1 O53 1.9655(17) 14_456 ?
Cu1 N11 2.163(5) 9_554 ?
Cu1 N11A 2.167(5) 9_554 ?
O42 C41 1.263(3) . ?
O43 Cu1 1.9646(17) 13_556 ?
O43 C41 1.256(3) . ?
O52 Cu1 1.9524(16) 3_665 ?
O52 C51 1.263(3) . ?
O53 Cu1 1.9653(17) 15_556 ?
O53 C51 1.259(3) . ?
C41 C35 1.484(3) . ?
C51 C33 1.487(3) . ?
C35 C34 1.386(3) . ?
C35 C36 1.398(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.392(3) . ?
C33 C32 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.399(4) . ?
C31 C36 1.397(4) . ?
C31 C28 1.435(4) . ?
C36 H36 0.9500 . ?
C28 C27 1.182(10) . ?
C28 C27A 1.185(10) . ?
C27 C24 1.447(9) . ?
C24 C23 1.395(9) . ?
C24 C25 1.397(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.386(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.405(7) . ?
C21 C26 1.388(8) . ?
C21 C15 1.449(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.405(8) . ?
C25 H25 0.9500 . ?
C15 C14 1.414(6) . ?
C15 C16 1.383(11) . ?
C14 H14 0.9500 . ?
C14 N13 1.335(7) . ?
N13 C12 1.323(7) . ?
C12 H12 0.9500 . ?
C12 N11 1.343(6) . ?
N11 Cu1 2.163(5) 5 ?
N11 C16 1.330(10) . ?
C16 H16 0.9500 . ?
C27A C24A 1.451(9) . ?
C24A C23A 1.396(9) . ?
C24A C25A 1.400(10) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.399(8) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.396(8) . ?
C21A C26A 1.404(7) . ?
C21A C15A 1.465(6) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.390(7) . ?
C25A H25A 0.9500 . ?
C15A C14A 1.399(6) . ?
C15A C16A 1.383(11) . ?
C14A H14A 0.9500 . ?
C14A N13A 1.328(7) . ?
N13A C12A 1.326(7) . ?
C12A H12A 0.9500 . ?
C12A N11A 1.337(6) . ?
N11A Cu1 2.167(5) 5 ?
N11A C16A 1.331(10) . ?
C16A H16A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O42 Cu1 Cu1 81.59(5) . 13_556 ?
O42 Cu1 O43 167.82(6) . 13_556 ?
O42 Cu1 O53 89.62(8) . 14_456 ?
O42 Cu1 N11 92.28(14) . 9_554 ?
O42 Cu1 N11A 103.62(14) . 9_554 ?
O43 Cu1 Cu1 86.25(5) 13_556 13_556 ?
O43 Cu1 O53 88.83(9) 13_556 14_456 ?
O43 Cu1 N11 99.76(14) 13_556 9_554 ?
O43 Cu1 N11A 88.55(14) 13_556 9_554 ?
O52 Cu1 Cu1 81.75(5) 2_655 13_556 ?
O52 Cu1 O42 89.36(8) 2_655 . ?
O52 Cu1 O43 89.65(8) 2_655 13_556 ?
O52 Cu1 O53 167.97(6) 2_655 14_456 ?
O52 Cu1 N11 103.33(14) 2_655 9_554 ?
O52 Cu1 N11A 92.17(14) 2_655 9_554 ?
O53 Cu1 Cu1 86.24(5) 14_456 13_556 ?
O53 Cu1 N11 88.69(14) 14_456 9_554 ?
O53 Cu1 N11A 99.72(14) 14_456 9_554 ?
N11 Cu1 Cu1 172.07(13) 9_554 13_556 ?
N11A Cu1 Cu1 172.02(13) 9_554 13_556 ?
C41 O42 Cu1 126.35(15) . . ?
C41 O43 Cu1 120.38(14) . 13_556 ?
C51 O52 Cu1 126.09(15) . 3_665 ?
C51 O53 Cu1 120.23(14) . 15_556 ?
O42 C41 C35 116.3(2) . . ?
O43 C41 O42 125.4(2) . . ?
O43 C41 C35 118.30(19) . . ?
O52 C51 C33 116.6(2) . . ?
O53 C51 O52 125.6(2) . . ?
O53 C51 C33 117.82(19) . . ?
C34 C35 C41 119.40(19) . . ?
C34 C35 C36 119.7(2) . . ?
C36 C35 C41 120.8(2) . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.7(2) . . ?
C33 C34 H34 119.7 . . ?
C34 C33 C51 118.9(2) . . ?
C34 C33 C32 119.7(2) . . ?
C32 C33 C51 121.3(2) . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C32 C31 C28 120.1(3) . . ?
C36 C31 C32 119.6(2) . . ?
C36 C31 C28 120.2(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 C35 120.1(2) . . ?
C31 C36 H36 120.0 . . ?
C27 C28 C31 172.1(12) . . ?
C27A C28 C31 172.2(14) . . ?
C28 C27 C24 176(2) . . ?
C23 C24 C27 118.7(13) . . ?
C23 C24 C25 120.6(7) . . ?
C25 C24 C27 120.6(13) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.4(7) . . ?
C22 C23 H23 120.3 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.2(6) . . ?
C21 C22 H22 119.4 . . ?
C22 C21 C15 120.7(5) . . ?
C26 C21 C22 118.8(5) . . ?
C26 C21 C15 120.4(5) . . ?
C21 C26 H26 119.6 . . ?
C21 C26 C25 120.8(6) . . ?
C25 C26 H26 119.6 . . ?
C24 C25 C26 119.2(7) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C14 C15 C21 120.9(4) . . ?
C16 C15 C21 124.4(7) . . ?
C16 C15 C14 114.6(7) . . ?
C15 C14 H14 118.5 . . ?
N13 C14 C15 123.0(4) . . ?
N13 C14 H14 118.5 . . ?
C12 N13 C14 116.1(5) . . ?
N13 C12 H12 116.7 . . ?
N13 C12 N11 126.5(4) . . ?
N11 C12 H12 116.7 . . ?
C12 N11 Cu1 120.5(3) . 5 ?
C16 N11 Cu1 121.0(6) . 5 ?
C16 N11 C12 116.1(7) . . ?
C15 C16 H16 118.2 . . ?
N11 C16 C15 123.6(11) . . ?
N11 C16 H16 118.2 . . ?
C28 C27A C24A 177(2) . . ?
C23A C24A C27A 120.0(12) . . ?
C23A C24A C25A 121.3(7) . . ?
C25A C24A C27A 118.7(12) . . ?
C24A C23A H23A 119.9 . . ?
C24A C23A C22A 120.2(7) . . ?
C22A C23A H23A 119.9 . . ?
C23A C22A H22A 120.3 . . ?
C21A C22A C23A 119.3(6) . . ?
C21A C22A H22A 120.3 . . ?
C22A C21A C26A 119.4(5) . . ?
C22A C21A C15A 120.4(6) . . ?
C26A C21A C15A 120.1(5) . . ?
C21A C26A H26A 119.0 . . ?
C25A C26A C21A 122.0(6) . . ?
C25A C26A H26A 119.0 . . ?
C24A C25A H25A 121.2 . . ?
C26A C25A C24A 117.7(7) . . ?
C26A C25A H25A 121.2 . . ?
C14A C15A C21A 121.1(4) . . ?
C16A C15A C21A 123.4(7) . . ?
C16A C15A C14A 115.5(7) . . ?
C15A C14A H14A 118.4 . . ?
N13A C14A C15A 123.2(4) . . ?
N13A C14A H14A 118.4 . . ?
C12A N13A C14A 115.8(5) . . ?
N13A C12A H12A 116.7 . . ?
N13A C12A N11A 126.5(5) . . ?
N11A C12A H12A 116.7 . . ?
C12A N11A Cu1 120.2(4) . 5 ?
C16A N11A Cu1 121.0(6) . 5 ?
C16A N11A C12A 116.5(8) . . ?
C15A C16A H16A 118.8 . . ?
N11A C16A C15A 122.5(12) . . ?
N11A C16A H16A 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O42 C41 O43 -3.5(4) . . . . ?
Cu1 O42 C41 C35 175.40(16) . . . . ?
Cu1 O43 C41 O42 2.3(4) 13_556 . . . ?
Cu1 O43 C41 C35 -176.62(17) 13_556 . . . ?
Cu1 O52 C51 O53 3.9(4) 3_665 . . . ?
Cu1 O52 C51 C33 -175.62(17) 3_665 . . . ?
Cu1 O53 C51 O52 -2.7(4) 15_556 . . . ?
Cu1 O53 C51 C33 176.85(18) 15_556 . . . ?
Cu1 N11 C16 C15 162.3(8) 5 . . . ?
Cu1 N11A C16A C15A -161.8(7) 5 . . . ?
O42 C41 C35 C34 -4.6(4) . . . . ?
O42 C41 C35 C36 178.4(3) . . . . ?
O43 C41 C35 C34 174.4(2) . . . . ?
O43 C41 C35 C36 -2.6(4) . . . . ?
O52 C51 C33 C34 5.1(4) . . . . ?
O52 C51 C33 C32 -178.6(3) . . . . ?
O53 C51 C33 C34 -174.4(2) . . . . ?
O53 C51 C33 C32 1.8(4) . . . . ?
C41 C35 C34 C33 -175.9(2) . . . . ?
C41 C35 C36 C31 176.4(3) . . . . ?
C51 C33 C32 C31 -176.3(3) . . . . ?
C35 C34 C33 C51 175.5(2) . . . . ?
C35 C34 C33 C32 -0.8(4) . . . . ?
C34 C35 C36 C31 -0.6(5) . . . . ?
C34 C33 C32 C31 -0.1(5) . . . . ?
C33 C32 C31 C36 0.6(6) . . . . ?
C33 C32 C31 C28 178.0(3) . . . . ?
C32 C31 C36 C35 -0.3(6) . . . . ?
C36 C35 C34 C33 1.1(4) . . . . ?
C28 C31 C36 C35 -177.6(3) . . . . ?
C27 C24 C23 C22 175.2(9) . . . . ?
C27 C24 C25 C26 -174.4(10) . . . . ?
C24 C23 C22 C21 0.8(13) . . . . ?
C23 C24 C25 C26 0.6(17) . . . . ?
C23 C22 C21 C26 -2.4(11) . . . . ?
C23 C22 C21 C15 -178.5(7) . . . . ?
C22 C21 C26 C25 3.1(12) . . . . ?
C22 C21 C15 C14 -46.5(8) . . . . ?
C22 C21 C15 C16 133.2(9) . . . . ?
C21 C26 C25 C24 -2.2(15) . . . . ?
C21 C15 C14 N13 179.9(6) . . . . ?
C21 C15 C16 N11 179.5(8) . . . . ?
C26 C21 C15 C14 137.4(6) . . . . ?
C26 C21 C15 C16 -42.8(11) . . . . ?
C25 C24 C23 C22 0.1(16) . . . . ?
C15 C21 C26 C25 179.2(8) . . . . ?
C15 C14 N13 C12 1.6(9) . . . . ?
C14 C15 C16 N11 -0.7(14) . . . . ?
C14 N13 C12 N11 -3.0(10) . . . . ?
N13 C12 N11 Cu1 -160.4(5) . . . 5 ?
N13 C12 N11 C16 2.5(10) . . . . ?
C12 N11 C16 C15 -0.4(15) . . . . ?
C16 C15 C14 N13 0.1(9) . . . . ?
C27A C24A C23A C22A 178.8(12) . . . . ?
C27A C24A C25A C26A -179.6(11) . . . . ?
C24A C23A C22A C21A 0.8(15) . . . . ?
C23A C24A C25A C26A 0.4(15) . . . . ?
C23A C22A C21A C26A 0.3(11) . . . . ?
C23A C22A C21A C15A -177.2(7) . . . . ?
C22A C21A C26A C25A -1.2(9) . . . . ?
C22A C21A C15A C14A -138.2(6) . . . . ?
C22A C21A C15A C16A 41.8(10) . . . . ?
C21A C26A C25A C24A 0.8(9) . . . . ?
C21A C15A C14A N13A 178.6(6) . . . . ?
C21A C15A C16A N11A -179.6(8) . . . . ?
C26A C21A C15A C14A 44.3(8) . . . . ?
C26A C21A C15A C16A -135.7(8) . . . . ?
C25A C24A C23A C22A -1.2(18) . . . . ?
C15A C21A C26A C25A 176.4(5) . . . . ?
C15A C14A N13A C12A 0.7(10) . . . . ?
C14A C15A C16A N11A 0.4(12) . . . . ?
C14A N13A C12A N11A 1.2(10) . . . . ?
N13A C12A N11A Cu1 161.0(5) . . . 5 ?
N13A C12A N11A C16A -2.1(10) . . . . ?
C12A N11A C16A C15A 1.2(13) . . . . ?
C16A C15A C14A N13A -1.4(9) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10 -10 -3 0.1485 10.0003 -9.9953 -2.9748 -0.8987 0.2189 0.3316
0 0 1 0.0010 -0.0002 0.0002 0.9993 -0.0049 -0.0306 -0.0016
0 0 -1 0.0148 0.0002 -0.0002 -0.9993 0.0049 0.0306 0.0016
3 9 2 0.1576 3.0096 9.0003 1.9478 -0.0647 0.0032 -1.0585
-3 -9 -2 0.1576 -3.0096 -9.0003 -1.9478 0.0647 -0.0032 1.0585
-10 10 3 0.1794 -10.0003 9.9953 2.9748 0.8987 -0.2189 -0.3316
-11 1 1 0.1701 -11.0083 0.9957 1.0220 0.8172 -0.1923 0.6000
11 -1 -1 0.1701 11.0083 -0.9957 -1.0220 -0.8172 0.1923 -0.6000

_olex2_exptl_crystal_mounting_method 'In fomblin on micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide'
####################################################################### 
# 
# 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_NPD_MFM-126_CD4
_database_code_depnum_ccdc_archive 'CCDC 1857739'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_chemical_name_mineral           ??
_cell_length_a                   18.6554(9)
_cell_length_b                   18.6554(9)
_cell_length_c                   35.575(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10722.0(16)
_symmetry_space_group_name_H-M   R-3m
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z '
'-y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z '
'x-y, -y, -z '
'x-y, x, -z '
'-x, -x+y, -z '
'x, x-y, z '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z+1/3 '
'-y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z+1/3 '
'x-y-1/3, -y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z+1/3 '
'x-1/3, x-y+1/3, z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z-1/3 '
'-y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z-1/3 '
'x-y+1/3, -y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z-1/3 '
'x+1/3, x-y-1/3, z-1/3 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1_1 C 18 0.75 0.5 0.2889(4) 0.590(11) 7.9(13)
D1_1 D 36 0.775(14) 0.549(16) 0.270(9) 0.295(5) 9.5(16)
D2_1 D 36 0.781(5) 0.467(4) 0.287(10) 0.295(5) 9.5(16)
D3_1 D 36 0.688(2) 0.462(10) 0.283(7) 0.295(5) 9.5(16)
D4_1 D 36 0.756(12) 0.52(2) 0.316(4) 0.295(5) 9.5(16)
C1_2 C 18 0.1364(16) 0.8636(16) 0.2625(17) 0.250(11) 7.9(13)
D1_2 D 36 0.13(3) 0.86(3) 0.291(2) 0.125(5) 9.5(16)
D2_2 D 36 0.168(11) 0.837(11) 0.251(5) 0.125(5) 9.5(16)
D3_2 D 36 0.167(10) 0.926(7) 0.257(14) 0.125(5) 9.5(16)
D4_2 D 36 0.077(12) 0.836(14) 0.252(14) 0.125(5) 9.5(16)
C1_3 C 9 0.1666667 0.8333333 0.3333333 0.21(2) 7.9(13)
D1_3 D 36 0.134(2) 0.85(3) 0.351(18) 0.052(5) 9.5(16)
D2_3 D 36 0.1500(6) 0.773(10) 0.34(3) 0.052(5) 9.5(16)
D3_3 D 36 0.2292(6) 0.871(8) 0.3379(16) 0.052(5) 9.5(16)
D4_3 D 36 0.153(3) 0.84(5) 0.306(7) 0.052(5) 9.5(16)
C1_4 C 6 0.6666667 0.3333333 0.1764(10) 0.63(2) 7.9(13)
D1_4 D 36 0.72(7) 0.36(6) 0.16(6) 0.104(4) 9.5(16)
D2_4 D 36 0.67(14) 0.36(3) 0.203(4) 0.104(4) 9.5(16)
D3_4 D 36 0.64(6) 0.270(7) 0.177(9) 0.104(4) 9.5(16)
D4_4 D 36 0.63(9) 0.35(5) 0.16(6) 0.104(4) 9.5(16)
C1_5 C 3 0.3333333 0.6666667 0.1666667 0.38(3) 7.9(13)
D1_5 D 36 0.30(7) 0.64(3) 0.19(2) 0.032(2) 9.5(16)
D2_5 D 36 0.30(6) 0.68(3) 0.15(2) 0.032(2) 9.5(16)
D3_5 D 36 0.35(3) 0.627(17) 0.156(11) 0.032(2) 9.5(16)
D4_5 D 36 0.39(2) 0.721(12) 0.17(3) 0.032(2) 9.5(16)
C1_6 C 18 0.6666667 0.6666667 0 0.018(12) 7.9(13)
D1_6 D 36 0.62(4) 0.681(10) 0.01(6) 0.009(6) 9.5(16)
D2_6 D 36 0.72(7) 0.688(16) 0.02(4) 0.009(6) 9.5(16)
D3_6 D 36 0.69(10) 0.69(2) -0.026(2) 0.009(6) 9.5(16)
D4_6 D 36 0.640(11) 0.603(3) -0.003(17) 0.009(6) 9.5(16)
C1_9 C 18 0.3826(14) 0.6174(14) 0.0592(15) 0.180(12) 7.9(13)
D1_9 D 36 0.345(3) 0.563(3) 0.0455(18) 0.090(6) 9.5(16)
D2_9 D 36 0.438(3) 0.649(3) 0.045(3) 0.090(6) 9.5(16)
D3_9 D 36 0.394(6) 0.605(5) 0.086(2) 0.090(6) 9.5(16)
D4_9 D 36 0.3543(15) 0.6526(14) 0.060(5) 0.090(6) 9.5(16)
Cu1 Cu 18 0.703(2) 0.8513(10) 0.8046(5) 1 9.2(6)
C32 C 36 0.627(9) 0.747(5) 0.574(3) 1 9.2(6)
H32 H 36 0.643(10) 0.713(5) 0.584(3) 1 11.0(7)
C33 C 36 0.575(7) 0.721(3) 0.541(2) 1 9.2(6)
C31 C 18 0.652(3) 0.8259(16) 0.5899(14) 1 9.2(6)
C34 C 18 0.549(4) 0.7745(19) 0.5246(12) 1 9.2(6)
H34 H 18 0.516(7) 0.758(3) 0.504(3) 1 11.0(7)
C51 C 36 0.7614(14) 0.7877(19) 0.8594(10) 1 9.2(6)
O52 O 36 0.776(5) 0.824(5) 0.8271(14) 1 9.2(6)
O53 O 36 0.693(3) 0.767(5) 0.877(2) 1 9.2(6)
N29 N 36 0.704(3) 0.853(5) 0.6216(5) 0.5 9.2(6)
C27 C 36 0.709(3) 0.818(4) 0.6535(6) 0.5 9.2(6)
O28 O 36 0.637(3) 0.768(4) 0.6609(7) 0.5 9.2(6)
H29 H 36 0.733(4) 0.905(5) 0.6163(6) 0.5 11.0(7)
C15 C 36 0.760(3) 0.862(3) 0.6818(6) 0.5 9.2(6)
C16 C 36 0.721(2) 0.837(2) 0.7181(5) 0.5 9.2(6)
N11 N 36 0.767(2) 0.8752(19) 0.7519(6) 0.5 9.2(6)
C12 C 36 0.850(2) 0.938(2) 0.7487(7) 0.5 9.2(6)
N13 N 36 0.891(2) 0.965(3) 0.7141(8) 0.5 9.2(6)
C14 C 36 0.846(3) 0.927(4) 0.6802(7) 0.5 9.2(6)
H14 H 36 0.871(3) 0.943(4) 0.6572(8) 0.5 11.0(7)
H12 H 36 0.880(2) 0.964(2) 0.7699(8) 0.5 11.0(7)
H16 H 36 0.667(2) 0.795(2) 0.7198(6) 0.5 11.0(7)
_chemical_name_systematic        MFM-126
_diffrn_ambient_temperature      7
_refine_special_details          'Rietveld refinement of NPD data'
####################################################################### 
# 
# 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_NPD_MFM-126_CO2
_database_code_depnum_ccdc_archive 'CCDC 1857738'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_chemical_name_mineral           ??
_cell_length_a                   18.5859(6)
_cell_length_b                   18.5859(6)
_cell_length_c                   35.578(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10643.3(10)
_symmetry_space_group_name_H-M   R-3m
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z '
'-y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z '
'x-y, -y, -z '
'x-y, x, -z '
'-x, -x+y, -z '
'x, x-y, z '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z+1/3 '
'-y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z+1/3 '
'x-y-1/3, -y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z+1/3 '
'x-1/3, x-y+1/3, z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z-1/3 '
'-y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z-1/3 '
'x-y+1/3, -y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z-1/3 '
'x+1/3, x-y-1/3, z-1/3 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1_1 C 36 0.6352(14) 0.4460(11) 0.3784(2) 0.415(5) 6.9(7)
O1_1 O 36 0.7048(15) 0.4632(19) 0.3806(9) 0.415(5) 6.9(7)
O2_1 O 36 0.5657(15) 0.4287(19) 0.3761(9) 0.415(5) 6.9(7)
C1_3 C 36 0.2753(19) 0.9216(13) 0.1968(10) 0.284(5) 6.9(7)
O1_3 O 36 0.230(4) 0.912(3) 0.2215(15) 0.284(5) 6.9(7)
O2_3 O 36 0.321(4) 0.931(3) 0.1722(15) 0.284(5) 6.9(7)
C1_4 C 36 0.7222(11) 0.6001(11) 0.6176(8) 0.328(6) 6.9(7)
O1_4 O 36 0.742(3) 0.628(3) 0.6478(10) 0.328(6) 6.9(7)
O2_4 O 36 0.703(3) 0.572(3) 0.5874(10) 0.328(6) 6.9(7)
C1_5 C 18 0.369(3) 0.6846(16) 0.5021(8) 0.333(9) 6.9(7)
O1_5 O 18 0.320(4) 0.6601(18) 0.5227(13) 0.333(9) 6.9(7)
O2_5 O 18 0.418(4) 0.7091(18) 0.4815(13) 0.333(9) 6.9(7)
Cu1 Cu 18 0.7025(11) 0.8512(6) 0.8047(3) 1 13.5(3)
C32 C 36 0.624(7) 0.745(3) 0.573(2) 1 13.5(3)
H32 H 36 0.640(7) 0.711(4) 0.584(2) 1 16.2(4)
C33 C 36 0.572(5) 0.719(2) 0.5406(16) 1 13.5(3)
C31 C 18 0.6492(19) 0.8246(10) 0.5897(8) 1 13.5(3)
C34 C 18 0.546(2) 0.7731(11) 0.5242(8) 1 13.5(3)
H34 H 18 0.513(5) 0.756(3) 0.5032(14) 1 16.2(4)
C51 C 36 0.7582(12) 0.7859(15) 0.8566(5) 1 13.5(3)
O52 O 36 0.773(3) 0.822(3) 0.8243(8) 1 13.5(3)
O53 O 36 0.694(2) 0.773(4) 0.8757(12) 1 13.5(3)
N29 N 36 0.701(2) 0.851(3) 0.6217(3) 0.5 13.5(3)
C27 C 36 0.7063(18) 0.817(2) 0.6537(3) 0.5 13.5(3)
O28 O 36 0.6345(17) 0.765(2) 0.6613(4) 0.5 13.5(3)
H29 H 36 0.730(2) 0.903(3) 0.6163(4) 0.5 16.2(4)
C15 C 36 0.7585(16) 0.8611(19) 0.6818(3) 0.5 13.5(3)
C16 C 36 0.7201(14) 0.8359(14) 0.7182(3) 0.5 13.5(3)
N11 N 36 0.7660(12) 0.8752(11) 0.7518(3) 0.5 13.5(3)
C12 C 36 0.8491(12) 0.9388(13) 0.7483(4) 0.5 13.5(3)
N13 N 36 0.8899(14) 0.9661(19) 0.7136(5) 0.5 13.5(3)
C14 C 36 0.8440(16) 0.927(2) 0.6799(4) 0.5 13.5(3)
H14 H 36 0.8693(17) 0.943(3) 0.6567(5) 0.5 16.2(4)
H12 H 36 0.8797(12) 0.9649(13) 0.7694(5) 0.5 16.2(4)
H16 H 36 0.6657(14) 0.7942(13) 0.7201(4) 0.5 16.2(4)
_chemical_name_systematic        MFM-126
_diffrn_ambient_temperature      7
_refine_special_details          'Rietveld refinement of NPD data'
####################################################################### 
# 
# 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_MFM-128_sq
_database_code_depnum_ccdc_archive 'CCDC 1857734'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_nottingham_internal_coll_name   CUOBLY
_nottingham_internal_coll_number 12216
_nottingham_internal_coll_client OB/MS
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '6.0000, 25.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxob1
_nottingham_internal_coll_date   21/02/2013
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 24/04/2014
_nottingham_internal_process_user pcxob1
_nottingham_internal_solution_date 24/07/2014
_nottingham_internal_solution_user pcxob1/WL
_nottingham_internal_refinement_date 26/11/2014
_nottingham_internal_refinement_user pcxob1/pczspa/YY/WL/AJB
_nottingham_internal_self_archive_date 06/05/2016
_nottingham_internal_self_validation_date 06/05/2016
_nottingham_internal_self_validation_user pcxob1/pczspa
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;Phenyl ring C21-C26 was found to be disordered over two orientations. 
 The occupancies of the two components were refined and constrained to
 sum to unity with values 0.63(1) and 0.37(1). The two disordered ring 
 components were restrained to each have planar geometry (FLAT) and 
 the chemically equivalent 1,2- and 1,3-distances around the ring were 
 restrained to be similar (SADI).

 Rigid bond restraints (RIGU) were applied to the anisotropic thermal 
 displacement parameters of all atoms in the structure. Similarity 
 restraints were applied the anisotropic thermal displacement parameters 
 of the disordered phenyl rings (SIMU).

 Unmodelled residual electron density peaks remain in the fourier map 
 close to uncoordinated pyrimidine nitrogen atom N13 (Q1 1.39 e A⁻³, 
 1.088 A; Q2 1.29 e A⁻³, 2.134 A). The positions of the peaks indicate 
 they might represent a carboxylate group from a minor ligand disorder 
 component. No sensible model for such disorder could be developed, and 
 the electron density is too close to the main residue to be treated 
 with PLATON SQUEEZE.

 A damping factor was used in the refinement to aid problematic 
 convergence of the esd on the z coordinate of Cu1.

 Disordered solvent molecules could not be sensibly modelled, so the 
 structure was treated with PLATON SQUEEZE (P. v.d. Sluis & A.L. Spek, 
 Acta Cryst. 1990, A46, 194-201). A total of 3030 electrons were 
 accounted from the P1 cell in this, equating to 2 dimethylacetamide 
 molecules per asymmetric unit, which have been included in the unit 
 cell contents and calculation of derived parameters.,SQUEEZE
;
_vrf_CHEMW03_MFM-128_sq          
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE:
 Disordered solvent molecules could not be sensibly modelled, so the
 structure was treated with PLATON SQUEEZE (P. v.d. Sluis & A.L. Spek,
 Acta Cryst. 1990, A46, 194-201). A total of 3030 electrons were
 accounted from the P1 cell in this, equating to 2 dimethylacetamide
 molecules per asymmetric unit, which have  been included in the unit
 cell contents and calculation of derived parameters.
;
_vrf_PLAT230_MFM-128_sq          
;
PROBLEM: Hirshfeld Test Diff for    C15    --  C16     ..        9.2 s.u.  
RESPONSE:
 A difference in the Uiso values of these adjacent atoms in the
 pyrimidine ring is possibly a result of the rigid bond restraint
 (RIGU) causing the anisotropic displacement parameter of C15 to be
 influenced by its connection to the disordered phenyl ring C21-C26.
 The difference may also be accounted for by the disparity in
 translational freedom of atoms in the pyrimidine ring which are
 either close to or furhter away from the copper coordinated nitrogen
 atom N11.
;
_vrf_PLAT430_MFM-128_sq          
;
PROBLEM: Short Inter D...A Contact  O42    ..  O52     ..       2.74 Ang.  
RESPONSE:
 These atoms are on adjacent ligands bound the same Cu centre.
;
_vrf_PLAT936_MFM-128_sq          
;
PROBLEM: The Embedded RES File Includes a DAMP Command ..     1000.0 Report
RESPONSE:
 A damping factor was used in the refinement to aid problematic
 convergence of the  esd on the z coordinate of Cu1.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 549 101 '2(C4 H9 N O)'
2 -0.006 0.514 0.000 8556 2426 '60(C4 H9 N O)'
3 0.000 0.000 0.500 549 101 '2(C4 H9 N O)'
4 0.333 0.667 0.167 549 101 '2(C4 H9 N O)'
5 0.333 0.667 0.667 549 101 '2(C4 H9 N O)'
6 0.667 0.333 0.333 548 101 '2(C4 H9 N O)'
7 0.667 0.333 0.833 548 101 '2(C4 H9 N O)'

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_audit_creation_date             2016-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        MFM-128
_chemical_formula_moiety         'C18 H10 Cu N2 O4, 2(C4 H9 N O)'
_chemical_formula_sum            'C26 H28 Cu N4 O6'
_chemical_formula_weight         556.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H10 N2 O4 Cu'
_chemical_oxdiff_usercomment     
'CUOBLY #12216 IN FOMBLIN FILM ON MICROMOUNT FOR OB/MS'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   18.3805(4)
_cell_length_b                   18.3805(4)
_cell_length_c                   83.574(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24452.1(12)
_cell_formula_units_Z            36
_cell_measurement_reflns_used    11537
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.2380
_cell_measurement_theta_min      4.7740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             10404
_exptl_crystal_size_max          0.2736
_exptl_crystal_size_mid          0.1384
_exptl_crystal_size_min          0.0846
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       103
_diffrn_reflns_limit_l_min       -97
_diffrn_reflns_number            22697
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.551
_diffrn_reflns_theta_min         3.491
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -26.00   54.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127  -38.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega -135.00 -102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -60.0000  -95.0000    0.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.75   69.75   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00  136.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -77.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 10 omega   55.00   81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000  -90.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0653369000
_diffrn_orient_matrix_UB_12      -0.0937516000
_diffrn_orient_matrix_UB_13      -0.0021142000
_diffrn_orient_matrix_UB_21      0.0113567000
_diffrn_orient_matrix_UB_22      -0.0160038000
_diffrn_orient_matrix_UB_23      0.0176661000
_diffrn_orient_matrix_UB_31      -0.0704956000
_diffrn_orient_matrix_UB_32      0.0179162000
_diffrn_orient_matrix_UB_33      0.0048039000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4922
_reflns_number_total             5491
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     434
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1079P)²+91.7129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1824
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C26-C21 \\sim C22A-C21 \\sim C22-C21 \\sim C26A-C21 \\sim C25-C24 \\sim
C25A-C24 \\sim C24-C23A \\sim C24-
 C23
 with sigma of 0.02
 C23-C22 \\sim C26A-C25A \\sim C23A-C22A \\sim C26-C25
 with sigma of 0.02
 C21-C23 \\sim C21-C23A \\sim C21-C25 \\sim C21-C25A \\sim C24-C22 \\sim
C24-C22A \\sim C24-C26 \\sim C24-
 C26A
 with sigma of 0.02
3. Restrained planarity
 C21, C24, C22A, C23A, C25A, C26A
 with sigma of 0.1
 C21, C22, C23, C24, C25, C26
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim H23 \\sim C24 \\sim C25 \\sim C26 \\sim C22A
\\sim C23A \\sim C25A \\sim C26A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=
 Sof(H26A)=1-FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26),
 C32(H32), C34(H34), C36(H36), C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61624(2) 0.79455(2) 0.57071(2) 0.02689(7) Uani 1 1 d . U . . .
N11 N 0.54255(10) 0.41282(10) 0.71648(2) 0.0394(4) Uani 1 1 d . U . . .
C12 C 0.54966(13) 0.34252(14) 0.71687(3) 0.0451(5) Uani 1 1 d . U . . .
H12 H 0.5532 0.3225 0.7272 0.054 Uiso 1 1 calc R . . . .
N13 N 0.55217(13) 0.29911(13) 0.70446(2) 0.0529(5) Uani 1 1 d . U . . .
C14 C 0.54565(16) 0.32783(15) 0.69010(3) 0.0532(6) Uani 1 1 d . U . . .
H14 H 0.5482 0.2992 0.6808 0.064 Uiso 1 1 calc R . . . .
C15 C 0.53547(16) 0.39691(16) 0.68801(3) 0.0511(6) Uani 1 1 d . U . . .
C16 C 0.53363(12) 0.43746(12) 0.70206(2) 0.0365(4) Uani 1 1 d . U . . .
H16 H 0.5257 0.4846 0.7012 0.044 Uiso 1 1 calc R . . . .
C21 C 0.52370(17) 0.42542(16) 0.67220(3) 0.0607(7) Uani 1 1 d D U . . .
C22 C 0.4781(3) 0.3679(3) 0.66055(4) 0.0721(15) Uani 0.632(2) 1 d D U P A 1
H22 H 0.4563 0.3097 0.6625 0.087 Uiso 0.632(2) 1 calc R . P A 1
C23 C 0.4636(3) 0.3939(3) 0.64588(4) 0.0758(15) Uani 0.632(2) 1 d D U P A 1
H23 H 0.4334 0.3530 0.6379 0.091 Uiso 0.632(2) 1 calc R U P A 1
C24 C 0.49177(16) 0.47702(16) 0.64266(3) 0.0553(7) Uani 1 1 d D U . . .
C25 C 0.5441(3) 0.5365(3) 0.65379(4) 0.0654(13) Uani 0.632(2) 1 d D U P A 1
H25 H 0.5697 0.5947 0.6514 0.078 Uiso 0.632(2) 1 calc R . P A 1
C26 C 0.5589(3) 0.5103(3) 0.66853(4) 0.0585(12) Uani 0.632(2) 1 d D U P A 1
H26 H 0.5937 0.5512 0.6762 0.070 Uiso 0.632(2) 1 calc R . P A 1
C31 C 0.47276(15) 0.50305(15) 0.62689(3) 0.0482(6) Uani 1 1 d . U . . .
C32 C 0.39520(15) 0.45258(14) 0.61976(2) 0.0460(6) Uani 1 1 d . U . . .
H32 H 0.3544 0.4031 0.6251 0.055 Uiso 1 1 calc R . . . .
C33 C 0.37659(13) 0.47378(12) 0.60487(2) 0.0386(5) Uani 1 1 d . U . . .
C34 C 0.43593(13) 0.54703(12) 0.59730(2) 0.0359(5) Uani 1 1 d . U . . .
H34 H 0.4236 0.5615 0.5871 0.043 Uiso 1 1 calc R . . . .
C35 C 0.51300(12) 0.59918(13) 0.60447(2) 0.0377(5) Uani 1 1 d . U . . .
C36 C 0.53129(14) 0.57609(15) 0.61931(2) 0.0465(6) Uani 1 1 d . U . . .
H36 H 0.5843 0.6109 0.6242 0.056 Uiso 1 1 calc R . . . .
C41 C 0.57337(12) 0.67930(13) 0.59653(2) 0.0356(5) Uani 1 1 d . U . . .
O42 O 0.55484(9) 0.69013(9) 0.58248(2) 0.0402(4) Uani 1 1 d . U . . .
O43 O 0.63728(9) 0.73103(9) 0.60425(2) 0.0404(4) Uani 1 1 d . U . . .
C51 C 0.29312(12) 0.41953(12) 0.59717(2) 0.0352(5) Uani 1 1 d . U . . .
O52 O 0.28252(9) 0.44169(9) 0.58347(2) 0.0407(4) Uani 1 1 d . U . . .
O53 O 0.23984(9) 0.35685(9) 0.60485(2) 0.0407(4) Uani 1 1 d . U . . .
C22A C 0.4506(4) 0.4259(4) 0.66969(6) 0.0607(16) Uani 0.368(2) 1 d D U P A 2
H22A H 0.4121 0.4127 0.6783 0.073 Uiso 0.368(2) 1 calc R . P A 2
C23A C 0.4316(4) 0.4452(4) 0.65479(6) 0.0563(17) Uani 0.368(2) 1 d D U P A 2
H23A H 0.3769 0.4366 0.6528 0.068 Uiso 0.368(2) 1 calc R . P A 2
C25A C 0.5593(4) 0.4687(5) 0.64521(7) 0.0703(18) Uani 0.368(2) 1 d D U P A 2
H25A H 0.5987 0.4820 0.6368 0.084 Uiso 0.368(2) 1 calc R . P A 2
C26A C 0.5737(4) 0.4413(5) 0.65977(7) 0.0697(19) Uani 0.368(2) 1 d D U P A 2
H26A H 0.6211 0.4338 0.6608 0.084 Uiso 0.368(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6506(5) 17_655 ?
Cu1 N11 2.1615(17) 28 ?
Cu1 O42 1.9386(14) . ?
Cu1 O43 1.9868(14) 17_655 ?
Cu1 O52 1.9746(14) 2_665 ?
Cu1 O53 1.9593(14) 18 ?
N11 Cu1 2.1611(17) 34_545 ?
N11 C12 1.363(3) . ?
N11 C16 1.326(3) . ?
C12 H12 0.9500 . ?
C12 N13 1.323(3) . ?
N13 C14 1.341(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 C16 1.400(3) . ?
C15 C21 1.477(3) . ?
C16 H16 0.9500 . ?
C21 C22 1.372(4) . ?
C21 C26 1.392(5) . ?
C21 C22A 1.364(7) . ?
C21 C26A 1.320(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(5) . ?
C24 C25 1.391(4) . ?
C24 C31 1.502(3) . ?
C24 C23A 1.395(6) . ?
C24 C25A 1.342(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(5) . ?
C26 H26 0.9500 . ?
C31 C32 1.388(3) . ?
C31 C36 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(3) . ?
C33 C34 1.391(3) . ?
C33 C51 1.494(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 C36 1.405(3) . ?
C35 C41 1.485(3) . ?
C36 H36 0.9500 . ?
C41 O42 1.266(2) . ?
C41 O43 1.258(2) . ?
O43 Cu1 1.9867(14) 17_655 ?
C51 O52 1.263(2) . ?
C51 O53 1.253(2) . ?
O52 Cu1 1.9745(14) 3_565 ?
O53 Cu1 1.9593(14) 18_445 ?
C22A H22A 0.9500 . ?
C22A C23A 1.387(7) . ?
C23A H23A 0.9500 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.392(8) . ?
C26A H26A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Cu1 Cu1 175.50(4) 28 17_655 ?
O42 Cu1 Cu1 84.36(4) . 17_655 ?
O42 Cu1 N11 93.64(6) . 28 ?
O42 Cu1 O43 91.18(8) . 17_655 ?
O42 Cu1 O52 88.87(8) . 2_665 ?
O42 Cu1 O53 170.82(6) . 18 ?
O43 Cu1 Cu1 83.70(4) 17_655 17_655 ?
O43 Cu1 N11 92.32(6) 17_655 28 ?
O52 Cu1 Cu1 81.57(4) 2_665 17_655 ?
O52 Cu1 N11 102.46(6) 2_665 28 ?
O52 Cu1 O43 165.19(6) 2_665 17_655 ?
O53 Cu1 Cu1 86.46(4) 18 17_655 ?
O53 Cu1 N11 95.52(6) 18 28 ?
O53 Cu1 O43 88.00(8) 18 17_655 ?
O53 Cu1 O52 89.60(8) 18 2_665 ?
C12 N11 Cu1 122.71(14) . 34_545 ?
C16 N11 Cu1 119.40(15) . 34_545 ?
C16 N11 C12 115.65(18) . . ?
N11 C12 H12 116.5 . . ?
N13 C12 N11 127.0(2) . . ?
N13 C12 H12 116.5 . . ?
C12 N13 C14 115.3(2) . . ?
N13 C14 H14 118.2 . . ?
N13 C14 C15 123.6(2) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C16 115.7(2) . . ?
C14 C15 C21 123.3(2) . . ?
C16 C15 C21 121.0(3) . . ?
N11 C16 C15 122.7(2) . . ?
N11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C22 C21 C15 120.2(3) . . ?
C22 C21 C26 118.1(3) . . ?
C26 C21 C15 121.7(2) . . ?
C22A C21 C15 117.3(3) . . ?
C26A C21 C15 125.0(4) . . ?
C26A C21 C22A 117.2(4) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 118.1(3) . . ?
C23 C24 C31 120.6(2) . . ?
C25 C24 C31 121.1(3) . . ?
C23A C24 C31 120.6(3) . . ?
C25A C24 C31 123.5(3) . . ?
C25A C24 C23A 114.9(4) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 121.2(3) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C32 C31 C24 119.3(2) . . ?
C36 C31 C24 121.2(2) . . ?
C36 C31 C32 119.5(2) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.62(19) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C51 120.69(17) . . ?
C34 C33 C32 119.50(19) . . ?
C34 C33 C51 119.80(18) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.52(19) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.23(18) . . ?
C34 C35 C41 119.36(18) . . ?
C36 C35 C41 121.39(17) . . ?
C31 C36 C35 120.6(2) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O42 C41 C35 116.36(16) . . ?
O43 C41 C35 118.20(17) . . ?
O43 C41 O42 125.43(17) . . ?
C41 O42 Cu1 123.84(12) . . ?
C41 O43 Cu1 122.41(13) . 17_655 ?
O52 C51 C33 116.60(16) . . ?
O53 C51 C33 117.57(17) . . ?
O53 C51 O52 125.83(18) . . ?
C51 O52 Cu1 125.46(12) . 3_565 ?
C51 O53 Cu1 120.68(13) . 18_445 ?
C21 C22A H22A 119.5 . . ?
C21 C22A C23A 121.0(5) . . ?
C23A C22A H22A 119.5 . . ?
C24 C23A H23A 119.6 . . ?
C22A C23A C24 120.8(5) . . ?
C22A C23A H23A 119.6 . . ?
C24 C25A H25A 118.8 . . ?
C24 C25A C26A 122.3(6) . . ?
C26A C25A H25A 118.8 . . ?
C21 C26A C25A 122.0(7) . . ?
C21 C26A H26A 119.0 . . ?
C25A C26A H26A 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N11 C12 N13 165.99(18) 34_545 . . . ?
Cu1 N11 C16 C15 -166.52(17) 34_545 . . . ?
N11 C12 N13 C14 -1.1(3) . . . . ?
C12 N11 C16 C15 -3.1(3) . . . . ?
C12 N13 C14 C15 -1.1(4) . . . . ?
N13 C14 C15 C16 1.0(4) . . . . ?
N13 C14 C15 C21 -176.5(2) . . . . ?
C14 C15 C16 N11 1.2(3) . . . . ?
C14 C15 C21 C22 36.1(5) . . . . ?
C14 C15 C21 C26 -142.9(4) . . . . ?
C14 C15 C21 C22A 118.8(4) . . . . ?
C14 C15 C21 C26A -53.0(5) . . . . ?
C15 C21 C22 C23 177.2(4) . . . . ?
C15 C21 C26 C25 -177.0(4) . . . . ?
C15 C21 C22A C23A -174.7(5) . . . . ?
C15 C21 C26A C25A -179.5(5) . . . . ?
C16 N11 C12 N13 3.1(3) . . . . ?
C16 C15 C21 C22 -141.4(3) . . . . ?
C16 C15 C21 C26 39.6(4) . . . . ?
C16 C15 C21 C22A -58.6(4) . . . . ?
C16 C15 C21 C26A 129.5(5) . . . . ?
C21 C15 C16 N11 178.8(2) . . . . ?
C21 C22 C23 C24 -1.9(8) . . . . ?
C21 C22A C23A C24 -9.9(9) . . . . ?
C22 C21 C26 C25 4.0(7) . . . . ?
C22 C23 C24 C25 7.4(7) . . . . ?
C22 C23 C24 C31 -178.0(4) . . . . ?
C23 C24 C25 C26 -7.1(7) . . . . ?
C23 C24 C31 C32 37.2(5) . . . . ?
C23 C24 C31 C36 -142.4(4) . . . . ?
C24 C25 C26 C21 1.5(8) . . . . ?
C24 C31 C32 C33 -178.1(3) . . . . ?
C24 C31 C36 C35 179.3(3) . . . . ?
C24 C25A C26A C21 -3.1(11) . . . . ?
C25 C24 C31 C32 -148.4(4) . . . . ?
C25 C24 C31 C36 32.0(5) . . . . ?
C26 C21 C22 C23 -3.8(7) . . . . ?
C31 C24 C25 C26 178.4(4) . . . . ?
C31 C24 C23A C22A -176.1(5) . . . . ?
C31 C24 C25A C26A -177.4(5) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C31 C32 C33 C51 -180.0(3) . . . . ?
C32 C31 C36 C35 -0.3(4) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C32 C33 C51 O52 -177.6(2) . . . . ?
C32 C33 C51 O53 2.9(4) . . . . ?
C33 C34 C35 C36 1.6(4) . . . . ?
C33 C34 C35 C41 -176.7(2) . . . . ?
C33 C51 O52 Cu1 -178.56(15) . . . 3_565 ?
C33 C51 O53 Cu1 178.96(16) . . . 18_445 ?
C34 C33 C51 O52 3.6(3) . . . . ?
C34 C33 C51 O53 -175.8(2) . . . . ?
C34 C35 C36 C31 -1.2(4) . . . . ?
C34 C35 C41 O42 -8.9(3) . . . . ?
C34 C35 C41 O43 170.0(2) . . . . ?
C35 C41 O42 Cu1 172.26(16) . . . . ?
C35 C41 O43 Cu1 -173.80(16) . . . 17_655 ?
C36 C31 C32 C33 1.6(4) . . . . ?
C36 C35 C41 O42 172.8(2) . . . . ?
C36 C35 C41 O43 -8.3(4) . . . . ?
C41 C35 C36 C31 177.0(3) . . . . ?
O42 C41 O43 Cu1 4.9(3) . . . 17_655 ?
O43 C41 O42 Cu1 -6.5(4) . . . . ?
C51 C33 C34 C35 178.4(2) . . . . ?
O52 C51 O53 Cu1 -0.4(3) . . . 18_445 ?
O53 C51 O52 Cu1 0.8(4) . . . 3_565 ?
C22A C21 C26A C25A 8.6(9) . . . . ?
C23A C24 C31 C32 -42.7(5) . . . . ?
C23A C24 C31 C36 137.7(4) . . . . ?
C23A C24 C25A C26A -8.6(9) . . . . ?
C25A C24 C31 C32 125.5(5) . . . . ?
C25A C24 C31 C36 -54.1(5) . . . . ?
C25A C24 C23A C22A 14.8(8) . . . . ?
C26A C21 C22A C23A -2.2(8) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11 7 20 0.1237 -10.9847 6.9886 20.0095 0.0202 0.1169 0.9957
2 0 54 0.0521 2.0034 0.0049 54.0144 -0.2456 0.9769 0.1183
-2 0 -54 0.0521 -2.0034 -0.0049 -54.0144 0.2456 -0.9769 -0.1183
-1 10 -22 0.0765 -0.9841 9.9954 -21.9850 -0.8263 -0.5595 0.1428
-2 3 -52 0.0574 -1.9981 2.9945 -52.0076 -0.0402 -0.9894 -0.0553
0 2 53 0.0503 0.0071 2.0024 53.0166 -0.3003 0.9046 0.2901
1 6 42 0.0692 1.0131 6.0018 42.0234 -0.7177 0.6578 0.2380
0 4 -51 0.0596 0.0034 3.9963 -51.0035 -0.2670 -0.9649 -0.1737
0 -5 -48 0.0576 -0.0119 -5.0014 -48.0217 0.5712 -0.7685 -0.3195
0 -9 -26 0.0441 -0.0173 -8.9992 -26.0250 0.8998 -0.3159 -0.2850
-5 -6 -21 0.0661 -5.0110 -6.0046 -21.0221 0.9348 -0.3322 0.1447
0 -4 51 0.0251 -0.0034 -3.9963 51.0035 0.2670 0.9649 0.1737
11 -6 -15 0.1140 10.9868 -5.9885 -15.0062 -0.1247 -0.0445 -0.9539
7 -11 13 0.0814 6.9808 -10.9897 12.9862 0.5467 0.4846 -0.6266

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide'
####################################################################### 
# 
# 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_mfm-127_sq
_database_code_depnum_ccdc_archive 'CCDC 1857733'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_refine_special_details          
;A residual electron denisty peak with a height of 1.65 e A^-3 is
 located 0.662 A from copper atom Cu1. The electron density peak
 possibly arises as a result of an unmodelled disorder component of
 copper atom Cu1 which in turn could be caused by an alternative
 conformation of the pyrimidine ring. The alternative pyrimidine ring
 conformation is observed as a disorder component when the structure
 is solved the lower symmetry space group R-3. An attempt to model the
 peak as a disorder site with copper atom Cu1 resulted in a refined
 fractional occupancy of 0.04 (the occupancies of the two sites were
 constrained to sum to unity). No sensible model for associated ligand
 disorder could be modelled and the structure is reported with a single
 full occupancy copper site.

 Disordered solvent molecules could not be sensibly modelled, so the
 structure was treated with PLATON SQUEEZE (P. v.d. Sluis & A.L. Spek,
 Acta Cryst. 1990, A46, 194-201). A total of 1747 electrons were
 accounted from the P1 cell in this, equating to 1.2 dimethylformamide
 molecules per asymmetric unit, which have been included in  the unit
 cell contents and calculation of derived parameters.,SQUEEZE
;
_vrf_PLAT094_mfm-127_sq          
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.21 Report
RESPONSE:
 A residual electron denisty peak with a height of 1.65 e A^-3 is
 located 0.662 A from copper atom Cu1. The electron density peak
 possibly arises as a result of an unmodelled disorder component of
 copper atom Cu1 which in turn could be caused by an alternative
 conformation of the pyrimidine ring.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.096 -0.039 -0.001 11053 1747 '43.2(C2 H7 N O)'

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_audit_creation_date             2018-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        MFM-127
_chemical_formula_moiety         'C14 H6 N2 O4 Cu, 1.2(C2 H7 N O)'
_chemical_formula_sum            'C16.40 H14.40 Cu N3.20 O5.20'
_chemical_formula_weight         403.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3480 1.2190 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   17.98770(10)
_cell_length_b                   17.98770(10)
_cell_length_c                   72.1623(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20220.5(3)
_cell_formula_units_Z            36
_cell_measurement_reflns_used    40674
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      34.2002157873
_cell_measurement_theta_min      1.37718535702
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.967353810959
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.052: AIMLESS, version 0.6.2 : 15/01/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7409
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       107
_diffrn_reflns_limit_l_min       -122
_diffrn_reflns_number            140455
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         36.072
_diffrn_reflns_theta_min         1.380
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8114
_reflns_number_total             11355
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'DIALS 2theta refinement, DIALS 1.9.3-gb491019a-release'
_computing_data_collection       ?
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.9.3-gb491019a-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.546-gdf2e0b53-dials-1.9 (Winter, G., 2010)
;

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         11355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1070
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C16(H16), C22(H22), C24(H24), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21207(2) 0.38769(2) 0.56914(2) 0.02494(4) Uani 1 1 d . . . . .
N11 N 0.59875(6) 0.46038(6) 0.71184(2) 0.02951(17) Uani 1 1 d . . . A 1
C12 C 0.67118(7) 0.45606(7) 0.71178(2) 0.0340(2) Uani 1 1 d . . . A 1
H12 H 0.693420 0.452809 0.723503 0.041 Uiso 1 1 calc R . . A 1
N13 N 0.71473(7) 0.45588(7) 0.69693(2) 0.0409(2) Uani 1 1 d . . . A 1
C14 C 0.68380(8) 0.46216(8) 0.68055(2) 0.0395(2) Uani 1 1 d . . . A 1
H14 H 0.713140 0.462150 0.669609 0.047 Uiso 1 1 calc R . . A 1
C15 C 0.60997(7) 0.46875(7) 0.67890(2) 0.0330(2) Uani 1 1 d . . . A 1
C16 C 0.56945(7) 0.46740(7) 0.69541(2) 0.03045(19) Uani 1 1 d . . . A 1
H16 H 0.518928 0.471656 0.694923 0.037 Uiso 1 1 calc R . . A 1
C17 C 0.57836(8) 0.48057(8) 0.66162(2) 0.0383(2) Uani 1 1 d . . . . .
C18 C 0.55008(8) 0.49522(8) 0.64797(2) 0.0388(2) Uani 1 1 d . . . . .
C21 C 0.51891(8) 0.51799(7) 0.63179(2) 0.0364(2) Uani 1 1 d . . . . .
C22 C 0.56758(8) 0.60052(8) 0.62432(2) 0.0363(2) Uani 1 1 d . . . . .
H22 H 0.620774 0.640527 0.629818 0.044 Uiso 1 1 calc R . . . .
C23 C 0.53781(7) 0.62381(7) 0.60880(2) 0.0322(2) Uani 1 1 d . . . . .
C24 C 0.46006(7) 0.56486(6) 0.60072(2) 0.0313(2) Uani 1 1 d . . . . .
H24 H 0.440273 0.580476 0.590008 0.038 Uiso 1 1 calc R . . . .
C25 C 0.41139(7) 0.48349(7) 0.60822(2) 0.0321(2) Uani 1 1 d . . . . .
C26 C 0.44014(7) 0.45966(7) 0.62384(2) 0.0360(2) Uani 1 1 d . . . . .
H26 H 0.406354 0.404067 0.629043 0.043 Uiso 1 1 calc R . . . .
C31 C 0.32713(7) 0.42405(6) 0.59923(2) 0.03124(19) Uani 1 1 d . . . . .
O32 O 0.31652(5) 0.44609(5) 0.58326(2) 0.03524(17) Uani 1 1 d . . . . .
O33 O 0.27407(5) 0.35852(5) 0.60793(2) 0.03496(17) Uani 1 1 d . . . . .
C41 C 0.58750(7) 0.71103(7) 0.60041(2) 0.0310(2) Uani 1 1 d . . . . .
O42 O 0.56101(5) 0.72175(5) 0.58506(2) 0.03744(18) Uani 1 1 d . . . . .
O43 O 0.65206(5) 0.76675(5) 0.60908(2) 0.03690(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6582(2) 17 ?
Cu1 N11 2.1784(8) 30_455 ?
Cu1 O32 1.9230(8) . ?
Cu1 O33 1.9992(8) 17 ?
Cu1 O42 1.9687(8) 3_565 ?
Cu1 O43 1.9475(8) 16_445 ?
N11 C12 1.3434(14) . ?
N11 C16 1.3289(13) . ?
C12 H12 0.9500 . ?
C12 N13 1.3281(15) . ?
N13 C14 1.3349(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.3961(16) . ?
C15 C16 1.3904(15) . ?
C15 C17 1.4299(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.1970(16) . ?
C18 C21 1.4401(16) . ?
C21 C22 1.4006(16) . ?
C21 C26 1.3969(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.3930(15) . ?
C23 C24 1.3920(14) . ?
C23 C41 1.4916(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.3860(14) . ?
C25 C26 1.3939(15) . ?
C25 C31 1.4971(15) . ?
C26 H26 0.9500 . ?
C31 O32 1.2638(12) . ?
C31 O33 1.2528(13) . ?
C41 O42 1.2583(12) . ?
C41 O43 1.2573(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Cu1 Cu1 174.09(2) 30_455 17 ?
O32 Cu1 Cu1 83.85(2) . 17 ?
O32 Cu1 N11 94.04(3) . 30_455 ?
O32 Cu1 O33 90.41(4) . 17 ?
O32 Cu1 O42 89.64(4) . 3_565 ?
O32 Cu1 O43 172.59(3) . 16_445 ?
O33 Cu1 Cu1 83.95(2) 17 17 ?
O33 Cu1 N11 90.56(3) 17 30_455 ?
O42 Cu1 Cu1 78.98(2) 3_565 17 ?
O42 Cu1 N11 106.57(3) 3_565 30_455 ?
O42 Cu1 O33 162.82(3) 3_565 17 ?
O43 Cu1 Cu1 88.77(2) 16_445 17 ?
O43 Cu1 N11 93.37(3) 16_445 30_455 ?
O43 Cu1 O33 89.46(4) 16_445 17 ?
O43 Cu1 O42 88.29(4) 16_445 3_565 ?
C12 N11 Cu1 125.45(7) . 36 ?
C16 N11 Cu1 115.99(7) . 36 ?
C16 N11 C12 116.42(9) . . ?
N11 C12 H12 116.8 . . ?
N13 C12 N11 126.36(10) . . ?
N13 C12 H12 116.8 . . ?
C12 N13 C14 116.28(10) . . ?
N13 C14 H14 118.8 . . ?
N13 C14 C15 122.49(10) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C17 123.57(11) . . ?
C16 C15 C14 115.97(10) . . ?
C16 C15 C17 120.38(10) . . ?
N11 C16 C15 122.45(10) . . ?
N11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C15 174.21(13) . . ?
C17 C18 C21 176.73(14) . . ?
C22 C21 C18 119.19(11) . . ?
C26 C21 C18 120.82(11) . . ?
C26 C21 C22 119.97(10) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.86(10) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C41 121.63(10) . . ?
C24 C23 C22 119.91(10) . . ?
C24 C23 C41 118.46(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.28(10) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.35(10) . . ?
C24 C25 C31 117.65(9) . . ?
C26 C25 C31 121.99(10) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.61(10) . . ?
C25 C26 H26 120.2 . . ?
O32 C31 C25 115.41(9) . . ?
O33 C31 C25 118.53(9) . . ?
O33 C31 O32 126.06(10) . . ?
C31 O32 Cu1 124.85(7) . . ?
C31 O33 Cu1 121.18(7) . 17 ?
O42 C41 C23 116.42(9) . . ?
O43 C41 C23 117.72(9) . . ?
O43 C41 O42 125.85(10) . . ?
C41 O42 Cu1 128.43(7) . 2_665 ?
C41 O43 Cu1 117.92(7) . 16 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N11 C12 N13 -164.51(10) 36 . . . ?
Cu1 N11 C16 C15 165.42(9) 36 . . . ?
N11 C12 N13 C14 1.26(19) . . . . ?
C12 N11 C16 C15 1.11(16) . . . . ?
C12 N13 C14 C15 0.11(19) . . . . ?
N13 C14 C15 C16 -0.72(18) . . . . ?
N13 C14 C15 C17 176.21(12) . . . . ?
C14 C15 C16 N11 0.07(17) . . . . ?
C16 N11 C12 N13 -1.87(18) . . . . ?
C17 C15 C16 N11 -176.97(11) . . . . ?
C18 C21 C22 C23 -179.28(12) . . . . ?
C18 C21 C26 C25 179.78(12) . . . . ?
C21 C22 C23 C24 -0.35(18) . . . . ?
C21 C22 C23 C41 179.91(11) . . . . ?
C22 C21 C26 C25 1.43(19) . . . . ?
C22 C23 C24 C25 1.07(18) . . . . ?
C22 C23 C41 O42 170.66(11) . . . . ?
C22 C23 C41 O43 -8.67(17) . . . . ?
C23 C24 C25 C26 -0.53(18) . . . . ?
C23 C24 C25 C31 178.15(10) . . . . ?
C23 C41 O42 Cu1 -176.31(7) . . . 2_665 ?
C23 C41 O43 Cu1 176.53(8) . . . 16 ?
C24 C23 C41 O42 -9.08(16) . . . . ?
C24 C23 C41 O43 171.59(11) . . . . ?
C24 C25 C26 C21 -0.72(18) . . . . ?
C24 C25 C31 O32 15.19(15) . . . . ?
C24 C25 C31 O33 -164.43(11) . . . . ?
C25 C31 O32 Cu1 -174.96(7) . . . . ?
C25 C31 O33 Cu1 176.76(8) . . . 17 ?
C26 C21 C22 C23 -0.90(19) . . . . ?
C26 C25 C31 O32 -166.15(11) . . . . ?
C26 C25 C31 O33 14.23(17) . . . . ?
C31 C25 C26 C21 -179.35(11) . . . . ?
O32 C31 O33 Cu1 -2.81(17) . . . 17 ?
O33 C31 O32 Cu1 4.62(17) . . . . ?
C41 C23 C24 C25 -179.19(10) . . . . ?
O42 C41 O43 Cu1 -2.73(16) . . . 16 ?
O43 C41 O42 Cu1 2.96(18) . . . 2_665 ?

_olex2_exptl_crystal_mounting_method 'MiTeGen MicroMount in Fomblin oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_MFM-138_sq
_database_code_depnum_ccdc_archive 'CCDC 1857736'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_nottingham_internal_coll_name   CUOBME
_nottingham_internal_coll_number 12968
_nottingham_internal_coll_client OB/MS
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time '100.0000, 400.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pcxob1
_nottingham_internal_coll_date   08/11/2013
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 28/01/2014
_nottingham_internal_process_user pcxob1
_nottingham_internal_solution_date 18/10/2014
_nottingham_internal_solution_user pcxob1
_nottingham_internal_refinement_date 30/06/2016
_nottingham_internal_refinement_user pcxob1
_nottingham_internal_self_archive_date 30/06/2016
_nottingham_internal_self_validation_date 30/06/2016
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;Pyrimidyl ring N11-C16, phenyl rings C21-C26 and C31-C36 were
 found to be disordered over two orientations. The occupancies
 of these disorder components were refined before being fixed 
 at 0.5 each. Geometric similarity restraints were applied to
 the bond distances round the disorderd phenyl rings (SADI).
 Rigid bond and similarity restraints were applied to the
 anisotropic thermal displacement parameters of the disordered
 atoms (RIGU and SIMU). Several disordered solvent molecules
 could not be sensibly modelled, and so the structure was
 treated with PLATON SQUEEZE (P. v.d. Sluis & A.L. Spek, Acta
 Cryst. 1990, A46, 194-201). A total of 1995 electrons were
 accounted for in the P1 cell, equating to 2 diethylformamide
 molecules per asymmetric unit, these are included in the
 chemical formula and in all quantities calculated from it.,SQUEEZE
;
_vrf_CHEMW03_MFM-138_sq          
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Several disordered solvent molecules could not be
 sensibly modelled, and so the structure was treated with
 PLATON SQUEEZE (P. v.d. Sluis & A.L. Spek, Acta Cryst. 1990,
 A46, 194-201). A total of 1995 electrons were accounted for
 in the P1 cell, equating to 2 diethylformamide molecules per
 asymmetric unit, these are included in the chemical formula
 and in all quantities calculated from it.
;
_vrf_PLAT051_MFM-138_sq          
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 16.90 %
RESPONSE: Several disordered solvent molecules could not be
 sensibly modelled, and so the structure was treated with
 PLATON SQUEEZE (P. v.d. Sluis & A.L. Spek, Acta Cryst. 1990,
 A46, 194-201). A total of 1995 electrons were accounted for
 in the P1 cell, equating to 2 diethylformamide molecules per
 asymmetric unit, these are included in the chemical formula
 and in all quantities calculated from it.
;
_vrf_PLAT250_MFM-138_sq          
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.2 Note  
RESPONSE: Contributions to the anisotropic displacement parameters
 from a wide spread ligand disorder are likely to have contributed
 to the U3/U1 ratio. The best possible disorder model has been
 developed and appropriate restraints have been applied to the
 anisotropic displacement parameters.
;
_vrf_PLAT430_MFM-138_sq          
;
PROBLEM: Short Inter D...A Contact  O53    ..  N11A    ..       2.82 Ang.  
RESPONSE: The reported atoms are coordinated to the same copper atom.
;
_vrf_THETM01_MFM-138_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal diffraction had a cut off at 1.0 A resolution,
 likely owing to the large void regions in the framework material
 containing diffuse solvent. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 737 193 '3.5(C5 H11 N O)'
2 -0.009 0.494 -0.006 5175 1417 '25.5(C5 H11 N O)'
3 0.333 0.667 0.667 737 193 '3.5(C5 H11 N O)'
4 0.667 0.333 0.333 737 193 '3.5(C5 H11 N O)'

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_audit_creation_date             2016-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        MFM-138
_chemical_formula_moiety         'C24 H14 Cu N2 O4, 2(C5 H11 N O)'
_chemical_formula_sum            'C34 H36 Cu N4 O6'
_chemical_formula_weight         660.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H14 N2 O4 Cu'
_chemical_oxdiff_usercomment     
'CUOBME#12968 in fomblin film on micromount for OB/MS'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.1118(3)
_cell_length_b                   18.1118(3)
_cell_length_c                   55.4016(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15738.9(6)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    10656
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.2580
_cell_measurement_theta_min      3.2340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6210
_exptl_crystal_size_max          0.0937
_exptl_crystal_size_mid          0.0801
_exptl_crystal_size_min          0.0542
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            20947
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        59.994
_diffrn_reflns_theta_max         59.994
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -66.00   33.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000    0.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   78.00   1.0000  400.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -30.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega   30.00   76.00   1.0000  400.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -30.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega   47.00  129.00   1.0000  400.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295  -61.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega   85.00  172.00   1.0000  400.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295   77.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00  109.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1804   71.0000 -110.0000 98

#__ type_ start__ end____ width___ exp.time_
  7 omega   14.00  108.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1804   57.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00  122.00   1.0000  400.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295 -125.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
  9 omega   82.00  107.00   1.0000  400.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295   30.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   77.00  171.00   1.0000  400.0000
omega____ theta____ kappa____ phi______ frames
    -      102.8295   61.0000    0.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0583677000
_diffrn_orient_matrix_UB_12      -0.0221118000
_diffrn_orient_matrix_UB_13      0.0222462000
_diffrn_orient_matrix_UB_21      -0.0052384000
_diffrn_orient_matrix_UB_22      -0.0873501000
_diffrn_orient_matrix_UB_23      0.0017732000
_diffrn_orient_matrix_UB_31      0.0788823000
_diffrn_orient_matrix_UB_32      0.0390321000
_diffrn_orient_matrix_UB_33      0.0165828000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Agilent Diffraction sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4484
_reflns_number_total             5217
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5217
_refine_ls_number_restraints     588
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+67.1653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1430
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C31A-C24A \\sim C31-C24
 with sigma of 0.02
 C21A-C15A \\sim C21-C15
 with sigma of 0.02
 C51-C45 \\sim C61-C43
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C24 \\sim C23 \\sim C22 \\sim C21 \\sim C26 \\sim C25 \\sim C36A \\sim C31A
\\sim C32A \\sim C33A \\sim C34 \\sim C35A \\sim C23A \\sim C22A \\sim C21A
\\sim C26A \\sim C25A \\sim C24A \\sim C32 \\sim C33 \\sim C35 \\sim C36 \\sim
C31 \\sim C41 \\sim C15 \\sim C15A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C24, C23, C22, C21, C26, C25, C36A, C31A, C32A, C33A, C34, C35A, C23A, C22A,
 C21A, C26A, C25A, C24A, C32, C33, C35, C36, C31, C41, C15A, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: C24(0.5) C23(0.5) H23(0.5) C22(0.5) H22(0.5) C21(0.5) C26(0.5)
 H26(0.5) C25(0.5) H25(0.5) C36A(0.5) H36A(0.5) C31A(0.5) C32A(0.5) H32A(0.5)
 C33A(0.5) H33A(0.5) C35A(0.5) H35A(0.5) C23A(0.5) H23A(0.5) C22A(0.5)
 H22A(0.5) C21A(0.5) C26A(0.5) H26A(0.5) C25A(0.5) H25A(0.5) C24A(0.5)
 C16A(0.5) H16A(0.5) N11A(0.5) C12A(0.5) H12A(0.5) N13A(0.5) H13A(0.5)
 C14A(0.5) H14A(0.5) C15A(0.5) C16(0.5) H16(0.5) N11(0.5) C12(0.5) H12(0.5)
 N13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) C32(0.5) H32(0.5) C33(0.5)
 H33(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5) C31(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C46(H46), C42(H42), C23(H23), C22(H22), C26(H26), C25(H25),
 C36A(H36A), C32A(H32A), C33A(H33A), C35A(H35A), C23A(H23A), C22A(H22A),
 C26A(H26A), C25A(H25A), C16A(H16A), C12A(H12A), N13A(H13A), C14A(H14A),
 C16(H16), C12(H12), N13(H13), C14(H14), C32(H32), C33(H33), C35(H35), C36(H36)
6.b Fitted hexagon refined as free rotating group:
 C24(C23,C22,C21,C26,C25), C36A(C31A,C32A,C33A,C34,C35A), C23A(C22A,C21A,C26A,
 C25A,C24A), C16A(N11A,C12A,N13A,C14A,C15A), C16(N11,C12,N13,C14,C15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.80699(3) 0.61395(2) 0.14808(2) 0.02349(16) Uani 1 1 d . . . . .
O52 O 0.70335(14) 0.55774(14) 0.16753(4) 0.0409(6) Uani 1 1 d . . . . .
O62 O 0.44229(14) 0.29669(14) 0.16751(4) 0.0413(6) Uani 1 1 d . . . . .
O53 O 0.74746(14) 0.64469(14) 0.19961(4) 0.0412(6) Uani 1 1 d . . . . .
O63 O 0.35520(14) 0.25237(14) 0.19960(4) 0.0408(6) Uani 1 1 d . . . . .
C44 C 0.5542(2) 0.4459(2) 0.18929(5) 0.0361(7) Uani 1 1 d . . . . .
H44 H 0.5645 0.4357 0.1732 0.043 Uiso 1 1 calc R . . . .
C51 C 0.6940(2) 0.57919(19) 0.18839(6) 0.0347(7) Uani 1 1 d D . . . .
C45 C 0.6126(2) 0.5192(2) 0.20098(6) 0.0406(8) Uani 1 1 d D . . . .
C43 C 0.4808(2) 0.3874(2) 0.20100(6) 0.0410(8) Uani 1 1 d D . . . .
C46 C 0.5976(2) 0.5334(2) 0.22478(6) 0.0547(11) Uani 1 1 d . . . . .
H46 H 0.6379 0.5843 0.2327 0.066 Uiso 1 1 calc R . . . .
C61 C 0.42094(19) 0.3061(2) 0.18841(6) 0.0351(7) Uani 1 1 d D . . . .
C41 C 0.5252(3) 0.4747(3) 0.23694(7) 0.0623(13) Uani 1 1 d . U . . .
C42 C 0.4663(2) 0.4020(2) 0.22484(6) 0.0554(11) Uani 1 1 d . . . . .
H42 H 0.4155 0.3617 0.2328 0.067 Uiso 1 1 calc R . . . .
C24 C 0.4913(4) 0.5547(4) 0.33660(7) 0.073(2) Uani 0.5 1 d D U P A 1
C23 C 0.5416(4) 0.6380(3) 0.34467(8) 0.078(3) Uani 0.5 1 d G U P A 1
H23 H 0.5807 0.6806 0.3340 0.094 Uiso 0.5 1 calc R . P A 1
C22 C 0.5345(4) 0.6589(3) 0.36836(9) 0.069(2) Uani 0.5 1 d G U P A 1
H22 H 0.5688 0.7159 0.3739 0.083 Uiso 0.5 1 calc R . P A 1
C21 C 0.4771(4) 0.5965(3) 0.38399(7) 0.0476(16) Uani 0.5 1 d DG U P A 1
C26 C 0.4268(4) 0.5132(3) 0.37593(9) 0.088(3) Uani 0.5 1 d G U P A 1
H26 H 0.3876 0.4705 0.3866 0.106 Uiso 0.5 1 calc R . P A 1
C25 C 0.4339(4) 0.4923(3) 0.35223(10) 0.095(3) Uani 0.5 1 d G U P A 1
H25 H 0.3996 0.4353 0.3467 0.114 Uiso 0.5 1 calc R . P A 1
C36A C 0.4381(5) 0.4242(4) 0.30037(9) 0.093(3) Uani 0.5 1 d . U P B 2
H36A H 0.4031 0.3749 0.3097 0.111 Uiso 0.5 1 calc R . P B 2
C31A C 0.4692(5) 0.5048(4) 0.31031(8) 0.084(3) Uani 0.5 1 d DG U P B 2
C32A C 0.5205(6) 0.5769(3) 0.29661(10) 0.096(3) Uani 0.5 1 d G U P B 2
H32A H 0.5417 0.6320 0.3034 0.116 Uiso 0.5 1 calc R . P B 2
C33A C 0.5408(4) 0.5684(2) 0.27296(9) 0.096(3) Uani 0.5 1 d G U P B 2
H33A H 0.5758 0.6177 0.2636 0.115 Uiso 0.5 1 calc R . P B 2
C34 C 0.5097(3) 0.4877(3) 0.26302(6) 0.0769(14) Uani 1 1 d G U . . .
C35A C 0.4584(4) 0.4156(2) 0.27672(9) 0.088(3) Uani 0.5 1 d G U P B 2
H35A H 0.4372 0.3605 0.2699 0.106 Uiso 0.5 1 calc R . P B 2
C23A C 0.5083(3) 0.5646(4) 0.35230(10) 0.094(3) Uani 0.5 1 d . U P B 2
H23A H 0.5654 0.5981 0.3468 0.113 Uiso 0.5 1 calc R . P B 2
C22A C 0.4876(3) 0.5721(4) 0.37599(9) 0.087(3) Uani 0.5 1 d G U P B 2
H22A H 0.5306 0.6108 0.3867 0.105 Uiso 0.5 1 calc R . P B 2
C21A C 0.4041(3) 0.5230(4) 0.38403(7) 0.0479(16) Uani 0.5 1 d DG U P B 2
C26A C 0.3412(3) 0.4665(4) 0.36837(8) 0.068(2) Uani 0.5 1 d G U P B 2
H26A H 0.2841 0.4329 0.3739 0.082 Uiso 0.5 1 calc R . P B 2
C25A C 0.3619(3) 0.4590(4) 0.34468(8) 0.075(2) Uani 0.5 1 d G U P B 2
H25A H 0.3189 0.4203 0.3340 0.090 Uiso 0.5 1 calc R . P B 2
C24A C 0.4454(4) 0.5080(4) 0.33664(7) 0.075(2) Uani 0.5 1 d DG U P B 2
C16A C 0.4337(2) 0.5404(4) 0.42810(7) 0.038(2) Uani 0.5 1 d . . P B 2
H16A H 0.4851 0.5400 0.4251 0.045 Uiso 0.5 1 calc R . P B 2
N11A N 0.4117(2) 0.5489(3) 0.45155(6) 0.0221(12) Uani 0.5 1 d G . P B 2
C12A C 0.3364(2) 0.5495(3) 0.45592(5) 0.0305(13) Uani 0.5 1 d G . P B 2
H12A H 0.3214 0.5553 0.4719 0.037 Uiso 0.5 1 calc R . P B 2
N13A N 0.2831(2) 0.5416(4) 0.43683(7) 0.0409(19) Uani 0.5 1 d G . P B 2
H13A H 0.2355 0.5419 0.4396 0.049 Uiso 0.5 1 calc R . P B 2
C14A C 0.3051(3) 0.5331(3) 0.41337(6) 0.0407(16) Uani 0.5 1 d G . P B 2
H14A H 0.2687 0.5277 0.4003 0.049 Uiso 0.5 1 calc R . P B 2
C15A C 0.3804(3) 0.5325(3) 0.40901(5) 0.0338(13) Uani 0.5 1 d DG U P B 2
C16 C 0.4595(3) 0.5662(2) 0.42814(7) 0.037(2) Uani 0.5 1 d . . P A 1
H16 H 0.4597 0.5146 0.4252 0.044 Uiso 0.5 1 calc R . P A 1
N11 N 0.4509(3) 0.5882(2) 0.45158(6) 0.0224(13) Uani 0.5 1 d G . P A 1
C12 C 0.4506(3) 0.6636(2) 0.45594(5) 0.0322(14) Uani 0.5 1 d G . P A 1
H12 H 0.4447 0.6786 0.4720 0.039 Uiso 0.5 1 calc R . P A 1
N13 N 0.4589(4) 0.7170(2) 0.43685(7) 0.0385(18) Uani 0.5 1 d G . P A 1
H13 H 0.4587 0.7648 0.4396 0.046 Uiso 0.5 1 calc R . P A 1
C14 C 0.4675(3) 0.6950(3) 0.41340(6) 0.0387(15) Uani 0.5 1 d G . P A 1
H14 H 0.4731 0.7316 0.4004 0.046 Uiso 0.5 1 calc R . P A 1
C15 C 0.4678(3) 0.6196(3) 0.40905(5) 0.0329(13) Uani 0.5 1 d DG U P A 1
C32 C 0.5734(8) 0.5624(8) 0.30056(17) 0.095(3) Uani 0.5 1 d . U P A 1
H32 H 0.6231 0.6004 0.3093 0.114 Uiso 0.5 1 calc R . P A 1
C33 C 0.5835(7) 0.5441(7) 0.27688(17) 0.088(3) Uani 0.5 1 d . U P A 1
H33 H 0.6388 0.5686 0.2699 0.106 Uiso 0.5 1 calc R . P A 1
C35 C 0.4349(7) 0.4590(7) 0.27298(18) 0.094(3) Uani 0.5 1 d . U P A 1
H35 H 0.3851 0.4246 0.2637 0.113 Uiso 0.5 1 calc R . P A 1
C36 C 0.4263(8) 0.4780(8) 0.29733(18) 0.097(3) Uani 0.5 1 d . U P A 1
H36 H 0.3713 0.4557 0.3043 0.117 Uiso 0.5 1 calc R . P A 1
C31 C 0.5010(8) 0.5311(8) 0.31139(17) 0.089(3) Uani 0.5 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6414(7) 13_665 ?
Cu1 O52 1.952(2) . ?
Cu1 O62 1.951(2) 3_665 ?
Cu1 O53 1.960(2) 13_665 ?
Cu1 O63 1.958(2) 15 ?
Cu1 N11A 2.15(3) 8_654 ?
Cu1 N11 2.15(3) 8_654 ?
O52 C51 1.257(4) . ?
O62 Cu1 1.951(2) 2_655 ?
O62 C61 1.259(4) . ?
O53 Cu1 1.960(2) 13_665 ?
O53 C51 1.258(4) . ?
O63 Cu1 1.958(2) 14_455 ?
O63 C61 1.261(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(4) . ?
C44 C43 1.380(4) . ?
C51 C45 1.497(4) . ?
C45 C46 1.395(5) . ?
C43 C61 1.495(4) . ?
C43 C42 1.398(5) . ?
C46 H46 0.9500 . ?
C46 C41 1.383(5) . ?
C41 C42 1.384(5) . ?
C41 C34 1.512(4) . ?
C42 H42 0.9500 . ?
C24 C23 1.3900 . ?
C24 C25 1.3900 . ?
C24 C31 1.497(9) . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 C26 1.3900 . ?
C21 C15 1.484(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C36A H36A 0.9500 . ?
C36A C31A 1.3900 . ?
C36A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A C24A 1.530(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C34 1.3900 . ?
C34 C35A 1.3900 . ?
C34 C33 1.433(11) . ?
C34 C35 1.307(11) . ?
C35A H35A 0.9500 . ?
C23A H23A 0.9500 . ?
C23A C22A 1.3900 . ?
C23A C24A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C21A 1.3900 . ?
C21A C26A 1.3900 . ?
C21A C15A 1.484(4) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A N11A 1.3900 . ?
C16A C15A 1.3900 . ?
N11A Cu1 2.150(3) 6_565 ?
N11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A N13A 1.3900 . ?
N13A H13A 0.8800 . ?
N13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C16 H16 0.9500 . ?
C16 N11 1.3900 . ?
C16 C15 1.3900 . ?
N11 Cu1 2.149(3) 6_565 ?
N11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 N13 1.3900 . ?
N13 H13 0.8800 . ?
N13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.388(12) . ?
C32 C31 1.287(16) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.420(12) . ?
C36 H36 0.9500 . ?
C36 C31 1.436(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O52 Cu1 Cu1 81.50(7) . 13_665 ?
O52 Cu1 O53 168.12(9) . 13_665 ?
O52 Cu1 O63 90.52(11) . 15 ?
O52 Cu1 N11A 105.2(14) . 8_654 ?
O52 Cu1 N11 91.7(10) . 8_654 ?
O62 Cu1 Cu1 81.55(7) 3_665 13_665 ?
O62 Cu1 O52 89.00(11) 3_665 . ?
O62 Cu1 O53 90.51(11) 3_665 13_665 ?
O62 Cu1 O63 168.17(9) 3_665 15 ?
O62 Cu1 N11A 91.7(7) 3_665 8_654 ?
O62 Cu1 N11 105.1(11) 3_665 8_654 ?
O53 Cu1 Cu1 86.69(7) 13_665 13_665 ?
O53 Cu1 N11A 86.6(13) 13_665 8_654 ?
O53 Cu1 N11 99.8(9) 13_665 8_654 ?
O63 Cu1 Cu1 86.69(6) 15 13_665 ?
O63 Cu1 O53 87.53(11) 15 13_665 ?
O63 Cu1 N11A 99.8(7) 15 8_654 ?
O63 Cu1 N11 86.7(11) 15 8_654 ?
N11A Cu1 Cu1 170.4(14) 8_654 13_665 ?
N11 Cu1 Cu1 170.5(13) 8_654 13_665 ?
C51 O52 Cu1 126.1(2) . . ?
C61 O62 Cu1 126.1(2) . 2_655 ?
C51 O53 Cu1 119.6(2) . 13_665 ?
C61 O63 Cu1 119.7(2) . 14_455 ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
O52 C51 O53 125.9(3) . . ?
O52 C51 C45 116.1(3) . . ?
O53 C51 C45 117.9(3) . . ?
C44 C45 C51 118.9(3) . . ?
C44 C45 C46 119.8(3) . . ?
C46 C45 C51 121.2(3) . . ?
C44 C43 C61 118.9(3) . . ?
C44 C43 C42 119.9(3) . . ?
C42 C43 C61 121.0(3) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 C45 121.0(3) . . ?
C41 C46 H46 119.5 . . ?
O62 C61 O63 125.7(3) . . ?
O62 C61 C43 116.2(3) . . ?
O63 C61 C43 118.1(3) . . ?
C46 C41 C42 118.6(3) . . ?
C46 C41 C34 121.6(3) . . ?
C42 C41 C34 119.8(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C31 120.2(6) . . ?
C25 C24 C31 119.7(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C15 119.9(4) . . ?
C26 C21 C15 120.1(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C31A C36A C35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C31A C32A 120.0 . . ?
C36A C31A C24A 116.4(5) . . ?
C32A C31A C24A 123.6(5) . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34 C33A C32A 120.0 . . ?
C34 C33A H33A 120.0 . . ?
C33A C34 C41 122.2(3) . . ?
C33A C34 C35A 120.0 . . ?
C35A C34 C41 117.7(3) . . ?
C33 C34 C41 116.3(5) . . ?
C35 C34 C41 125.2(6) . . ?
C35 C34 C33 118.0(6) . . ?
C36A C35A H35A 120.0 . . ?
C34 C35A C36A 120.0 . . ?
C34 C35A H35A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A C15A 120.7(4) . . ?
C26A C21A C22A 120.0 . . ?
C26A C21A C15A 119.3(4) . . ?
C21A C26A H26A 120.0 . . ?
C21A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C23A C24A C31A 118.7(5) . . ?
C25A C24A C31A 121.2(5) . . ?
C25A C24A C23A 120.0 . . ?
N11A C16A H16A 120.0 . . ?
N11A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A N11A Cu1 119.53(19) . 6_565 ?
C16A N11A C12A 120.0 . . ?
C12A N11A Cu1 118.33(19) . 6_565 ?
N11A C12A H12A 120.0 . . ?
N13A C12A N11A 120.0 . . ?
N13A C12A H12A 120.0 . . ?
C12A N13A H13A 120.0 . . ?
C12A N13A C14A 120.0 . . ?
C14A N13A H13A 120.0 . . ?
N13A C14A H14A 120.0 . . ?
C15A C14A N13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C21A 119.7(3) . . ?
C14A C15A C21A 120.3(3) . . ?
C14A C15A C16A 120.0 . . ?
N11 C16 H16 120.0 . . ?
N11 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 N11 Cu1 119.43(19) . 6_565 ?
C16 N11 C12 120.0 . . ?
C12 N11 Cu1 118.34(19) . 6_565 ?
N11 C12 H12 120.0 . . ?
N11 C12 N13 120.0 . . ?
N13 C12 H12 120.0 . . ?
C12 N13 H13 120.0 . . ?
C14 N13 C12 120.0 . . ?
C14 N13 H13 120.0 . . ?
N13 C14 H14 120.0 . . ?
N13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C21 120.2(3) . . ?
C14 C15 C21 119.8(3) . . ?
C14 C15 C16 120.0 . . ?
C33 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
C31 C32 C33 124.2(11) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.3(9) . . ?
C32 C33 H33 120.4 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(10) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C31 119.8(10) . . ?
C31 C36 H36 120.1 . . ?
C32 C31 C24 123.3(10) . . ?
C32 C31 C36 117.0(9) . . ?
C36 C31 C24 119.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O52 C51 O53 6.3(5) . . . . ?
Cu1 O52 C51 C45 -171.9(2) . . . . ?
Cu1 O62 C61 O63 -6.4(5) 2_655 . . . ?
Cu1 O62 C61 C43 171.8(2) 2_655 . . . ?
Cu1 O53 C51 O52 -4.2(5) 13_665 . . . ?
Cu1 O53 C51 C45 173.9(2) 13_665 . . . ?
Cu1 O63 C61 O62 4.3(5) 14_455 . . . ?
Cu1 O63 C61 C43 -173.9(2) 14_455 . . . ?
Cu1 N11A C12A N13A -163.3(3) 6_565 . . . ?
Cu1 N11 C12 N13 162.9(3) 6_565 . . . ?
O52 C51 C45 C44 0.0(5) . . . . ?
O52 C51 C45 C46 175.7(4) . . . . ?
O53 C51 C45 C44 -178.3(3) . . . . ?
O53 C51 C45 C46 -2.6(6) . . . . ?
C44 C45 C46 C41 0.4(7) . . . . ?
C44 C43 C61 O62 -0.1(5) . . . . ?
C44 C43 C61 O63 178.3(3) . . . . ?
C44 C43 C42 C41 -0.4(7) . . . . ?
C51 C45 C46 C41 -175.2(4) . . . . ?
C45 C44 C43 C61 -176.5(3) . . . . ?
C45 C44 C43 C42 -0.8(6) . . . . ?
C45 C46 C41 C42 -1.5(8) . . . . ?
C45 C46 C41 C34 177.6(4) . . . . ?
C43 C44 C45 C51 176.5(3) . . . . ?
C43 C44 C45 C46 0.7(6) . . . . ?
C46 C41 C42 C43 1.5(8) . . . . ?
C46 C41 C34 C33A 30.0(7) . . . . ?
C46 C41 C34 C35A -153.8(5) . . . . ?
C46 C41 C34 C33 -21.9(9) . . . . ?
C46 C41 C34 C35 150.7(9) . . . . ?
C61 C43 C42 C41 175.3(4) . . . . ?
C41 C34 C35A C36A -176.2(5) . . . . ?
C41 C34 C33 C32 176.6(10) . . . . ?
C41 C34 C35 C36 -176.6(10) . . . . ?
C42 C43 C61 O62 -175.8(4) . . . . ?
C42 C43 C61 O63 2.6(6) . . . . ?
C42 C41 C34 C33A -150.8(5) . . . . ?
C42 C41 C34 C35A 25.3(7) . . . . ?
C42 C41 C34 C33 157.2(7) . . . . ?
C42 C41 C34 C35 -30.1(10) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C31 C32 37.3(19) . . . . ?
C23 C24 C31 C36 -135.9(11) . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C23 C22 C21 C15 -178.1(6) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C21 C15 C16 -139.1(4) . . . . ?
C22 C21 C15 C14 40.8(6) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C26 C21 C15 C16 42.9(6) . . . . ?
C26 C21 C15 C14 -137.2(4) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 C24 C31 C32 -140.3(13) . . . . ?
C25 C24 C31 C36 46.5(17) . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C36A C31A C24A C23A 135.5(5) . . . . ?
C36A C31A C24A C25A -47.9(8) . . . . ?
C31A C36A C35A C34 0.0 . . . . ?
C31A C32A C33A C34 0.0 . . . . ?
C32A C31A C24A C23A -43.0(8) . . . . ?
C32A C31A C24A C25A 133.6(5) . . . . ?
C32A C33A C34 C41 176.1(5) . . . . ?
C32A C33A C34 C35A 0.0 . . . . ?
C33A C34 C35A C36A 0.0 . . . . ?
C34 C41 C42 C43 -177.7(4) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
C35A C36A C31A C32A 0.0 . . . . ?
C35A C36A C31A C24A -178.5(7) . . . . ?
C23A C22A C21A C26A 0.0 . . . . ?
C23A C22A C21A C15A -177.8(6) . . . . ?
C22A C23A C24A C31A 176.7(7) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C22A C21A C15A C16A -42.3(6) . . . . ?
C22A C21A C15A C14A 138.0(4) . . . . ?
C21A C26A C25A C24A 0.0 . . . . ?
C26A C21A C15A C16A 139.8(4) . . . . ?
C26A C21A C15A C14A -39.9(6) . . . . ?
C26A C25A C24A C31A -176.6(7) . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C24A C31A C32A C33A 178.4(8) . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C16A N11A C12A N13A 0.0 . . . . ?
N11A C16A C15A C21A -179.7(5) . . . . ?
N11A C16A C15A C14A 0.0 . . . . ?
N11A C12A N13A C14A 0.0 . . . . ?
C12A N13A C14A C15A 0.0 . . . . ?
N13A C14A C15A C21A 179.7(5) . . . . ?
N13A C14A C15A C16A 0.0 . . . . ?
C15A C21A C26A C25A 177.9(6) . . . . ?
C15A C16A N11A Cu1 163.1(3) . . . 6_565 ?
C15A C16A N11A C12A 0.0 . . . . ?
C16 N11 C12 N13 0.0 . . . . ?
N11 C16 C15 C21 179.9(5) . . . . ?
N11 C16 C15 C14 0.0 . . . . ?
N11 C12 N13 C14 0.0 . . . . ?
C12 N13 C14 C15 0.0 . . . . ?
N13 C14 C15 C21 -179.9(5) . . . . ?
N13 C14 C15 C16 0.0 . . . . ?
C15 C21 C26 C25 178.1(6) . . . . ?
C15 C16 N11 Cu1 -162.8(3) . . . 6_565 ?
C15 C16 N11 C12 0.0 . . . . ?
C33 C34 C35 C36 -4.1(17) . . . . ?
C33 C32 C31 C24 -177.2(12) . . . . ?
C33 C32 C31 C36 -4(3) . . . . ?
C35 C34 C33 C32 3.4(16) . . . . ?
C35 C36 C31 C24 176.7(12) . . . . ?
C35 C36 C31 C32 3(2) . . . . ?
C31 C24 C23 C22 -177.6(9) . . . . ?
C31 C24 C25 C26 177.6(9) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -1 0.0346 0.0000 -0.0004 -0.9998 -0.0222 -0.0017 -0.0166
12 -5 5 0.0259 11.9957 -4.9908 4.9950 -0.4787 0.3820 0.8343
9 2 -1 0.0341 8.9926 2.0102 -1.0095 -0.5918 -0.2245 0.7711
-8 -3 7 0.0302 -7.9926 -3.0078 7.0089 0.6889 0.3170 -0.6316
9 -10 10 0.0447 9.0012 -9.9963 10.0023 -0.0818 0.8438 0.4857
-1 10 14 0.0406 -1.0064 10.0134 13.9873 0.1485 -0.8446 0.5434
5 -12 -7 0.0366 5.0052 -12.0086 -6.9895 -0.1821 1.0103 -0.1898
-2 -8 -15 0.0452 -1.9930 -8.0150 -14.9869 -0.0398 0.6840 -0.7186
4 -11 -3 0.0399 4.0052 -11.0071 -2.9904 -0.0569 0.9352 -0.1633
0 8 -24 0.0510 -0.0057 7.9978 -24.0052 -0.7105 -0.7411 -0.0864
11 -2 -3 0.0323 10.9942 -1.9922 -3.0063 -0.6645 0.1111 0.7396
-11 2 3 0.0263 -10.9942 1.9922 3.0063 0.6645 -0.1111 -0.7396
9 -2 22 0.0488 8.9955 -1.9845 21.9913 0.0081 0.1652 0.9968
-5 12 7 0.0426 -5.0052 12.0086 6.9895 0.1821 -1.0103 0.1898
0 0 1 0.0456 -0.0000 0.0004 0.9998 0.0222 0.0017 0.0166
-12 7 0 0.0197 -11.9971 6.9946 0.0020 0.5456 -0.5481 -0.6733

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide'
####################################################################### 
# 
# 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_NPD_MFM-127_CO2
_database_code_depnum_ccdc_archive 'CCDC 1857741'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_chemical_name_mineral           ??
_cell_length_a                   18.1903(11)
_cell_length_b                   18.1903(11)
_cell_length_c                   72.844(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20874(3)
_symmetry_space_group_name_H-M   R-3c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z+1/2 '
'-y, -x, z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z+1/2 '
'x-y, -y, -z+1/2 '
'x-y, x, -z '
'-x, -x+y, -z+1/2 '
'x, x-y, z+1/2 '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z-1/6 '
'-y-1/3, -x+1/3, z-1/6 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z-1/6 '
'x-y-1/3, -y+1/3, -z-1/6 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z-1/6 '
'x-1/3, x-y+1/3, z-1/6 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z+1/6 '
'-y+1/3, -x-1/3, z+1/6 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z+1/6 '
'x-y+1/3, -y-1/3, -z+1/6 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z+1/6 '
'x+1/3, x-y-1/3, z+1/6 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu1a Cu 36 0.2067(4) 0.3881(4) 0.57004(9) 1 2.15(8)
C17a C 36 0.5651(4) 0.4785(4) 0.66219(10) 1 2.15(8)
C21 C 36 0.5089(2) 0.51812(19) 0.63194(3) 1 2.15(8)
C22 C 36 0.43051(19) 0.46055(18) 0.62369(3) 1 2.15(8)
C23 C 36 0.40357(18) 0.48426(19) 0.60768(4) 1 2.15(8)
C24 C 36 0.4550(2) 0.56554(19) 0.59991(3) 1 2.15(8)
C25 C 36 0.53344(19) 0.62312(18) 0.60816(3) 1 2.15(8)
C26 C 36 0.56038(18) 0.59941(19) 0.62418(4) 1 2.15(8)
H22 H 36 0.3905(4) 0.3973(4) 0.62974(6) 1 2.58(9)
H24 H 36 0.4341(3) 0.5840(3) 0.58745(8) 1 2.58(9)
H26 H 36 0.6214(4) 0.6442(4) 0.63060(7) 1 2.58(9)
C31 C 36 0.5873(3) 0.7083(3) 0.60003(5) 1 2.15(8)
O32 O 36 0.5632(5) 0.7193(3) 0.58458(9) 1 2.15(8)
O33 O 36 0.6513(4) 0.7614(3) 0.60898(9) 1 2.15(8)
C41 C 36 0.3214(3) 0.4239(3) 0.59904(7) 1 2.15(8)
O42 O 36 0.3111(4) 0.4433(4) 0.58302(10) 1 2.15(8)
O43 O 36 0.2699(4) 0.3598(4) 0.60816(10) 1 2.15(8)
C18 C 36 0.5360(4) 0.4943(3) 0.64803(10) 1 2.15(8)
C15A C 36 0.5976(3) 0.4676(3) 0.67857(5) 1 2.15(8)
C14A C 36 0.6733(10) 0.4640(19) 0.6798(3) 1 2.15(8)
N13A N 36 0.7053(14) 0.455(3) 0.6962(4) 1 2.15(8)
C12A C 36 0.6590(15) 0.4499(16) 0.7112(2) 1 2.15(8)
N11A N 36 0.5860(17) 0.4525(5) 0.71199(7) 1 2.15(8)
C16A C 36 0.5557(12) 0.4615(11) 0.69530(14) 1 2.15(8)
H12A H 36 0.678(2) 0.443(2) 0.7234(3) 1 2.58(9)
H14A H 36 0.7051(17) 0.468(3) 0.6686(4) 1 2.58(9)
H16A H 36 0.5029(18) 0.464(2) 0.6953(3) 1 2.58(9)
C1_1 C 12 0 0 0.42835(11) 1.000(12) 4.7(6)
O1_1 O 36 0.020(3) 0.0422(6) 0.41516(15) 0.333(4) 4.7(6)
O2_1 O 36 -0.020(3) -0.0422(6) 0.44154(15) 0.333(4) 4.7(6)
C1_2 C 36 0.1393(5) 0.0253(10) 0.47884(9) 0.445(9) 9.9(8)
O1_2 O 36 0.1923(9) 0.0937(11) 0.4748(2) 0.445(9) 9.9(8)
O2_2 O 36 0.0863(9) -0.0432(11) 0.4829(2) 0.445(9) 9.9(8)
C1_3 C 36 0.579(3) 0.5000(18) 0.9423(6) 0.103(4) 2(2)
O1_3 O 36 0.525(4) 0.515(4) 0.9380(10) 0.103(4) 2(2)
O2_3 O 36 0.632(4) 0.485(4) 0.9466(10) 0.103(4) 2(2)
_chemical_name_systematic        MFM-127
_diffrn_ambient_temperature      7
_refine_special_details          'Rietveld refinement of NPD data'
####################################################################### 
# 
# 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_NPD_MFM-127_CD4
_database_code_depnum_ccdc_archive 'CCDC 1857742'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_chemical_name_mineral           ??
_cell_length_a                   18.2113(14)
_cell_length_b                   18.2113(14)
_cell_length_c                   72.658(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20869(4)
_symmetry_space_group_name_H-M   R-3c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z+1/2 '
'-y, -x, z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z+1/2 '
'x-y, -y, -z+1/2 '
'x-y, x, -z '
'-x, -x+y, -z+1/2 '
'x, x-y, z+1/2 '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z-1/6 '
'-y-1/3, -x+1/3, z-1/6 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z-1/6 '
'x-y-1/3, -y+1/3, -z-1/6 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z-1/6 '
'x-1/3, x-y+1/3, z-1/6 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z+1/6 '
'-y+1/3, -x-1/3, z+1/6 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z+1/6 '
'x-y+1/3, -y-1/3, -z+1/6 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z+1/6 '
'x+1/3, x-y-1/3, z+1/6 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu1a Cu 36 0.2057(5) 0.3872(5) 0.57036(11) 1 1.37(10)
C17a C 36 0.5645(5) 0.4724(6) 0.66222(12) 1 1.37(10)
C21 C 36 0.5119(3) 0.5164(2) 0.63220(5) 1 1.37(10)
C22 C 36 0.4321(2) 0.4586(2) 0.62413(4) 1 1.37(10)
C23 C 36 0.4037(2) 0.4826(2) 0.60815(5) 1 1.37(10)
C24 C 36 0.4551(3) 0.5645(2) 0.60024(5) 1 1.37(10)
C25 C 36 0.5349(2) 0.6224(2) 0.60832(4) 1 1.37(10)
C26 C 36 0.5633(2) 0.5983(2) 0.62430(5) 1 1.37(10)
H22 H 36 0.3933(5) 0.3967(6) 0.63010(8) 1 1.64(12)
H24 H 36 0.4337(4) 0.5827(4) 0.58817(11) 1 1.64(12)
H26 H 36 0.6235(6) 0.6420(5) 0.63039(9) 1 1.64(12)
C31 C 36 0.5885(4) 0.7078(3) 0.60007(7) 1 1.37(10)
O32 O 36 0.5645(6) 0.7181(4) 0.58449(12) 1 1.37(10)
O33 O 36 0.6513(6) 0.7611(4) 0.60901(11) 1 1.37(10)
C41 C 36 0.3205(3) 0.4223(4) 0.59972(8) 1 1.37(10)
O42 O 36 0.3099(5) 0.4404(6) 0.58356(13) 1 1.37(10)
O43 O 36 0.2691(5) 0.3602(6) 0.60911(12) 1 1.37(10)
C18 C 36 0.5406(5) 0.4921(4) 0.64834(12) 1 1.37(10)
C15A C 36 0.5997(3) 0.4690(4) 0.67823(7) 1 1.37(10)
C14A C 36 0.673(7) 0.462(13) 0.6797(16) 1 1.37(10)
N13A N 36 0.704(10) 0.453(18) 0.696(2) 1 1.37(10)
C12A C 36 0.659(10) 0.451(10) 0.7111(14) 1 1.37(10)
N11A N 36 0.588(11) 0.457(2) 0.71161(17) 1 1.37(10)
C16A C 36 0.559(8) 0.466(7) 0.6948(8) 1 1.37(10)
H12A H 36 0.677(14) 0.445(14) 0.7236(18) 1 1.64(12)
H14A H 36 0.705(12) 0.464(18) 0.668(2) 1 1.64(12)
H16A H 36 0.506(12) 0.470(16) 0.6947(19) 1 1.64(12)
C1_1 C 12 0 0 0.42554(6) 1.000(8) 1.4(3)
D1_1 D 36 -0.023(3) 0.0318(15) 0.4179(3) 0.333(3) 1.6(4)
D2_1 D 36 -0.005(4) 0.010(2) 0.43933(9) 0.333(3) 1.6(4)
D3_1 D 36 0.0627(11) 0.0223(9) 0.4222(9) 0.333(3) 1.6(4)
D4_1 D 36 -0.0348(11) -0.0639(5) 0.4227(5) 0.333(3) 1.6(4)
C1_2 C 36 0.1683(5) 0.0671(7) 0.47921(10) 0.359(6) 4.3(7)
D1_2 D 36 0.2100(10) 0.086(2) 0.46831(18) 0.359(6) 5.1(8)
D2_2 D 36 0.1147(9) 0.0691(17) 0.4755(3) 0.359(6) 5.1(8)
D3_2 D 36 0.1967(15) 0.1069(16) 0.4903(3) 0.359(6) 5.1(8)
D4_2 D 36 0.1517(17) 0.0061(8) 0.4828(4) 0.359(6) 5.1(8)
C1_3 C 36 0.2851(14) 0.1113(15) 0.6064(5) 0.163(5) 9.5(18)
D1_3 D 36 0.339(15) 0.11(3) 0.602(3) 0.163(5) 11(2)
D2_3 D 36 0.267(15) 0.141(14) 0.5968(8) 0.163(5) 11(2)
D3_3 D 36 0.30(2) 0.143(11) 0.6188(11) 0.163(5) 11(2)
D4_3 D 36 0.237(16) 0.050(8) 0.608(3) 0.163(5) 11(2)
C1_4 C 18 0.815(4) 0 0.75 0.035(4) 1(5)
D1_4 D 36 0.77(3) 0.02(4) 0.752(7) 0.017(2) 2(6)
D2_4 D 36 0.859(11) 0.04(2) 0.740(2) 0.017(2) 2(6)
D3_4 D 36 0.78(4) -0.062(7) 0.746(5) 0.017(2) 2(6)
D4_4 D 36 0.846(14) 0.00(3) 0.762(3) 0.017(2) 2(6)
C1_5 C 36 0.645(4) 0.811(5) 0.3511(10) 0.047(3) 1(3)
D1_5 D 36 0.63(4) 0.760(13) 0.3427(18) 0.047(3) 2(4)
D2_5 D 36 0.66(2) 0.797(10) 0.3643(16) 0.047(3) 2(4)
D3_5 D 36 0.60(2) 0.82(3) 0.351(5) 0.047(3) 2(4)
D4_5 D 36 0.699(14) 0.86(2) 0.346(4) 0.047(3) 2(4)
_chemical_name_systematic        MFM-127
_diffrn_ambient_temperature      7
_refine_special_details          'Rietveld refinement of NPD data'
####################################################################### 
# 
# 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_NPD_MFM-127_Outgas
_database_code_depnum_ccdc_archive 'CCDC 1857740'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_chemical_name_mineral           ??
_cell_length_a                   18.272(12)
_cell_length_b                   18.272(12)
_cell_length_c                   72.65(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21010(30)
_symmetry_space_group_name_H-M   R-3c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z+1/2 '
'-y, -x, z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z+1/2 '
'x-y, -y, -z+1/2 '
'x-y, x, -z '
'-x, -x+y, -z+1/2 '
'x, x-y, z+1/2 '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z-1/6 '
'-y-1/3, -x+1/3, z-1/6 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z-1/6 '
'x-y-1/3, -y+1/3, -z-1/6 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z-1/6 '
'x-1/3, x-y+1/3, z-1/6 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z+1/6 '
'-y+1/3, -x-1/3, z+1/6 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z+1/6 '
'x-y+1/3, -y-1/3, -z+1/6 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z+1/6 '
'x+1/3, x-y-1/3, z+1/6 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu1a Cu 36 0.2066(3) 0.3883(3) 0.57067(8) 1 2.18(8)
C17a C 36 0.5607(4) 0.4740(4) 0.66194(9) 1 2.18(8)
C21 C 36 0.50774(18) 0.51603(17) 0.63127(3) 1 2.18(8)
C22 C 36 0.42993(17) 0.45971(15) 0.62308(3) 1 2.18(8)
C23 C 36 0.40298(15) 0.48414(17) 0.60733(3) 1 2.18(8)
C24 C 36 0.45383(18) 0.56488(17) 0.59977(3) 1 2.18(8)
C25 C 36 0.53164(17) 0.62119(15) 0.60795(3) 1 2.18(8)
C26 C 36 0.55859(15) 0.59677(17) 0.62370(3) 1 2.18(8)
H22 H 36 0.3901(3) 0.3964(4) 0.62900(5) 1 2.62(9)
H24 H 36 0.4327(3) 0.5840(3) 0.58743(7) 1 2.62(9)
H26 H 36 0.6196(4) 0.6409(3) 0.63012(6) 1 2.62(9)
C31 C 36 0.5855(3) 0.7067(2) 0.59995(5) 1 2.18(8)
O32 O 36 0.5637(4) 0.7172(3) 0.58416(8) 1 2.18(8)
O33 O 36 0.6470(4) 0.7603(3) 0.60935(8) 1 2.18(8)
C41 C 36 0.3206(2) 0.4245(3) 0.59866(6) 1 2.18(8)
O42 O 36 0.3090(3) 0.4459(4) 0.58292(9) 1 2.18(8)
O43 O 36 0.2703(3) 0.3591(4) 0.60752(9) 1 2.18(8)
C18 C 36 0.5350(3) 0.4913(3) 0.64719(8) 1 2.18(8)
C15A C 36 0.5950(2) 0.4668(3) 0.67859(4) 1 2.18(8)
C14A C 36 0.669(6) 0.463(11) 0.6798(14) 1 2.18(8)
N13A N 36 0.701(8) 0.455(16) 0.696(2) 1 2.18(8)
C12A C 36 0.657(9) 0.452(9) 0.7111(12) 1 2.18(8)
N11A N 36 0.585(10) 0.455(2) 0.71186(12) 1 2.18(8)
C16A C 36 0.554(7) 0.463(6) 0.6952(7) 1 2.18(8)
H12A H 36 0.675(12) 0.446(12) 0.7228(16) 1 2.62(9)
H14A H 36 0.699(10) 0.465(16) 0.6692(19) 1 2.62(9)
H16A H 36 0.505(10) 0.465(14) 0.6952(16) 1 2.62(9)
_chemical_name_systematic        MFM-127
_diffrn_ambient_temperature      7
_refine_special_details          'Rietveld refinement of NPD data'
####################################################################### 
# 
# 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_NPD_MFM-127_C2D2
_database_code_depnum_ccdc_archive 'CCDC 1857743'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_chemical_name_mineral           ??
_cell_length_a                   18.2026(12)
_cell_length_b                   18.2026(12)
_cell_length_c                   72.702(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20861(3)
_symmetry_space_group_name_H-M   R-3c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z+1/2 '
'-y, -x, z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z+1/2 '
'x-y, -y, -z+1/2 '
'x-y, x, -z '
'-x, -x+y, -z+1/2 '
'x, x-y, z+1/2 '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z-1/6 '
'-y-1/3, -x+1/3, z-1/6 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z-1/6 '
'x-y-1/3, -y+1/3, -z-1/6 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z-1/6 '
'x-1/3, x-y+1/3, z-1/6 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z+1/6 '
'-y+1/3, -x-1/3, z+1/6 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z+1/6 '
'x-y+1/3, -y-1/3, -z+1/6 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z+1/6 '
'x+1/3, x-y-1/3, z+1/6 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu1a Cu 36 0.2078(4) 0.3903(4) 0.56939(9) 1 1.64(7)
C17a C 36 0.5612(5) 0.4713(5) 0.66214(10) 1 1.64(7)
C21 C 36 0.5081(2) 0.5149(2) 0.63199(4) 1 1.64(7)
C22 C 36 0.4297(2) 0.45810(19) 0.62366(4) 1 1.64(7)
C23 C 36 0.40291(19) 0.4828(2) 0.60777(4) 1 1.64(7)
C24 C 36 0.4545(2) 0.5644(2) 0.60019(4) 1 1.64(7)
C25 C 36 0.5329(2) 0.62128(19) 0.60852(4) 1 1.64(7)
C26 C 36 0.55965(19) 0.5965(2) 0.62441(4) 1 1.64(7)
H22 H 36 0.3895(4) 0.3946(5) 0.62956(7) 1 1.97(9)
H24 H 36 0.4336(4) 0.5837(3) 0.58782(10) 1 1.97(9)
H26 H 36 0.6207(5) 0.6408(4) 0.63090(8) 1 1.97(9)
C31 C 36 0.5864(3) 0.7059(3) 0.60066(6) 1 1.64(7)
O32 O 36 0.5660(5) 0.7159(3) 0.58468(10) 1 1.64(7)
O33 O 36 0.6467(5) 0.7603(4) 0.61028(9) 1 1.64(7)
C41 C 36 0.3216(3) 0.4239(3) 0.59913(7) 1 1.64(7)
O42 O 36 0.3101(4) 0.4459(5) 0.58346(11) 1 1.64(7)
O43 O 36 0.2713(4) 0.3578(5) 0.60786(10) 1 1.64(7)
C18 C 36 0.5346(4) 0.4904(3) 0.64774(9) 1 1.64(7)
C15A C 36 0.5989(3) 0.4672(3) 0.67881(5) 1 1.64(7)
C14A C 36 0.6730(17) 0.461(3) 0.6796(4) 1 1.64(7)
N13A N 36 0.706(2) 0.452(5) 0.6959(6) 1 1.64(7)
C12A C 36 0.662(3) 0.450(3) 0.7111(4) 1 1.64(7)
N11A N 36 0.591(3) 0.4547(6) 0.71220(7) 1 1.64(7)
C16A C 36 0.5596(19) 0.4635(17) 0.6957(2) 1 1.64(7)
H12A H 36 0.683(3) 0.443(4) 0.7241(5) 1 1.97(9)
H14A H 36 0.705(3) 0.464(5) 0.6675(6) 1 1.97(9)
H16A H 36 0.504(3) 0.468(4) 0.6960(5) 1 1.97(9)
C1_1 C 36 0.448(4) 0.46(3) 0.0076(5) 0.247(5) 13.2(9)
C2_1 C 36 0.490(4) 0.49(3) 0.0232(5) 0.247(5) 13.2(9)
D1_1 D 36 0.415(10) 0.44(8) -0.0052(6) 0.247(5) 13.2(9)
D2_1 D 36 0.524(10) 0.51(8) 0.0360(6) 0.247(5) 13.2(9)
C1_2 C 36 0.015(4) 0.0232(18) 0.7895(7) 0.060(3) 9(4)
C2_2 C 36 -0.015(4) -0.0232(18) 0.8044(7) 0.060(3) 9(4)
D1_2 D 36 0.040(10) 0.061(5) 0.7774(8) 0.060(3) 9(4)
D2_2 D 36 -0.040(10) -0.061(5) 0.8165(8) 0.060(3) 9(4)
C1_3 C 36 0.108(2) 0.495(2) 0.6782(4) 0.167(8) 15(3)
C2_3 C 36 0.165(2) 0.558(2) 0.6884(4) 0.167(8) 15(3)
D1_3 D 36 0.063(2) 0.444(3) 0.6699(5) 0.167(8) 15(3)
D2_3 D 36 0.211(2) 0.609(3) 0.6967(5) 0.167(8) 15(3)
C1_4 C 36 0.1621(11) 0.8534(14) 0.8919(2) 0.365(6) 15.0(11)
C2_4 C 36 0.1972(11) 0.9356(14) 0.8895(2) 0.365(6) 15.0(11)
D1_4 D 36 0.1336(15) 0.7863(14) 0.8939(3) 0.365(6) 15.0(11)
D2_4 D 36 0.2257(15) 1.0027(14) 0.8875(3) 0.365(6) 15.0(11)
C1_5 C 36 -0.0377(9) -0.0323(12) 0.9198(3) 0.116(4) 6.3(17)
C2_5 C 36 0.0377(9) 0.0323(12) 0.9235(3) 0.116(4) 6.3(17)
D1_5 D 36 -0.099(2) -0.085(3) 0.9168(7) 0.116(4) 6.3(17)
D2_5 D 36 0.099(2) 0.085(3) 0.9264(7) 0.116(4) 6.3(17)
_chemical_name_systematic        MFM-127
_diffrn_ambient_temperature      7
_refine_special_details          'Rietveld refinement of NPD data'
####################################################################### 
# 
# 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_NPD_MFM-126_Outgas
_database_code_depnum_ccdc_archive 'CCDC 1857737'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_chemical_name_mineral           ??
_cell_length_a                   18.70831
_cell_length_b                   18.70831
_cell_length_c                   35.61839
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10796.28
_symmetry_space_group_name_H-M   R-3m
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '
'-x+y, -x, z '
'-x+y, y, z '
'-y, -x, z '
'-y, x-y, z '
'y, -x+y, -z '
'y, x, -z '
'x-y, -y, -z '
'x-y, x, -z '
'-x, -x+y, -z '
'x, x-y, z '
'x-1/3, y+1/3, z+1/3 '
'-x-1/3, -y+1/3, -z+1/3 '
'-x+y-1/3, -x+1/3, z+1/3 '
'-x+y-1/3, y+1/3, z+1/3 '
'-y-1/3, -x+1/3, z+1/3 '
'-y-1/3, x-y+1/3, z+1/3 '
'y-1/3, -x+y+1/3, -z+1/3 '
'y-1/3, x+1/3, -z+1/3 '
'x-y-1/3, -y+1/3, -z+1/3 '
'x-y-1/3, x+1/3, -z+1/3 '
'-x-1/3, -x+y+1/3, -z+1/3 '
'x-1/3, x-y+1/3, z+1/3 '
'x+1/3, y-1/3, z-1/3 '
'-x+1/3, -y-1/3, -z-1/3 '
'-x+y+1/3, -x-1/3, z-1/3 '
'-x+y+1/3, y-1/3, z-1/3 '
'-y+1/3, -x-1/3, z-1/3 '
'-y+1/3, x-y-1/3, z-1/3 '
'y+1/3, -x+y-1/3, -z-1/3 '
'y+1/3, x-1/3, -z-1/3 '
'x-y+1/3, -y-1/3, -z-1/3 '
'x-y+1/3, x-1/3, -z-1/3 '
'-x+1/3, -x+y-1/3, -z-1/3 '
'x+1/3, x-y-1/3, z-1/3 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Cu1 Cu 18 0.7019984 0.8509992 0.8062758 1 11.59152
C32 C 36 0.619686 0.743621 0.575262 1 11.59152
H32 H 36 0.6356033 0.708992 0.5859562 1 13.90982
C33 C 36 0.5701844 0.7188702 0.542004 1 11.59152
C31b C 18 0.644297 0.8221485 0.5919416 1 11.59152
C34b C 18 0.54561 0.772805 0.5253379 1 11.59152
H34b H 18 0.5138263 0.7569131 0.5040453 1 13.90982
C51 C 36 0.757842 0.7816202 0.8565027 1 11.59152
O52 O 36 0.7768301 0.828082 0.8271758 1 11.59152
O53 O 36 0.7034591 0.7781626 0.879834 1 11.59152
N29 N 36 0.6954193 0.8483543 0.6234867 0.5 11.59152
C27 C 36 0.7030543 0.8156638 0.6553384 0.5 11.59152
O28 O 36 0.6324912 0.7634492 0.6633295 0.5 11.59152
H29 H 36 0.7227305 0.900815 0.617922 0.5 13.90982
C15 C 36 0.7550634 0.861155 0.6831251 0.5 11.59152
C16 C 36 0.7180779 0.8356735 0.7196805 0.5 11.59152
N11 N 36 0.7639237 0.8759331 0.7530722 0.5 11.59152
C12 C 36 0.8456651 0.940717 0.7491146 0.5 11.59152
N13 N 36 0.8850973 0.9683344 0.7142261 0.5 11.59152
C14 C 36 0.8391684 0.9280018 0.6807739 0.5 11.59152
H14 H 36 0.8634914 0.944851 0.6575644 0.5 13.90982
H12 H 36 0.8762306 0.967411 0.7700412 0.5 13.90982
H16 H 36 0.6644958 0.793167 0.7219103 0.5 13.90982
_chemical_name_systematic        MFM-126
_diffrn_ambient_temperature      7
_refine_special_details          'Rietveld refinement of NPD data'
