# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_[MC_CoCl2]
_database_code_depnum_ccdc_archive 'CCDC 2072815'
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_iucr_compatibility_tag          ?

#==============================================================================

#data_Compound

_chemical_name_systematic        
;

;
_chemical_name_common            MC_CoCl2
_chemical_formula_moiety         'C38 H22 O10 Cl2 Co'
_chemical_formula_structural     'C38 H22 O10 Cl2 Co'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C38 H22 O10 Cl2 Co'
_chemical_formula_weight         796.05
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
_atom_type_scat_source

C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
Cl Cl 'International Tables for Crystallography (Vol. IV)'
Co Co 'International Tables for Crystallography (Vol. IV)'

#==============================================================================

# 4. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           ?

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'

_cell_length_a                   37.0548(34)
_cell_length_b                   11.70112(89)
_cell_length_c                   7.4057(23)
_cell_angle_alpha                90
_cell_angle_beta                 92.000(37)
_cell_angle_gamma                90
_cell_volume                     3209.0(11)
_symmetry_space_group_name_H-M   P21/c

_cell_formula_units_Z            8
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    .6485(5)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1620

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              7.4(2) # perpendicular to 
# equatorial plane

_pd_spec_size_equat              1.0 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.10 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
packed powder flat plate
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  'pink       ' # use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    30.6
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================

# 5. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            Cu
_diffrn_source_type              'X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_detector_type            'Lynxeye linear PSD'
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
_diffrn_radiation_type
X-rays
_diffrn_radiation_wavelength     ' 1.540596 and 1.544493 '
_diffrn_radiation_monochromator  'Ni filter'


# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5051
_pd_meas_2theta_range_min        4
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_inc        0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_molecular_graphics    
'SCHAKAL, E.Keller, Chemie uns. Zeit 1980,14,56'
_computing_publication_material  'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'

#==============================================================================

# 6. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; The use of a rigid body description for the three portions of the molecule 
 does not allow the derivation of statistically  
 meaningful s.u.'s for their atoms.
  
  S.u.'s are available only for the position of the center of mass (X, Y, Z)
  and for the rotational angles (RX, RY, RZ) 
  and torsion angles of the rigid body.


'Metal ion position (special position)
Co  x 0.0 y @ z 0.25

'Chlorine ion position
Cl x 0.50 y @  0.85572(9) z 0.0

rigid 			'Rigid body of MC

z_matrix N1
z_matrix C16 N1 1.34
z_matrix C15 C16 1.38 N1 119
z_matrix C17 C15 1.38 C16 119 N1 0
z_matrix C18 C17 1.38 C15 119 C16 0
z_matrix C19 C18 1.38 C17 119 C15 0
z_matrix C14 C15 1.42 C16 120 N1  180
z_matrix O4  C14 1.20 C15 120 C16 0
z_matrix O3  C14 1.36 C15 120 C16 180
z_matrix C8  O3  1.38 C14 120 C15 180
z_matrix C9  C8  1.38 O3  120 C14 180
z_matrix C10 C9  1.42 C8  120 O3  0
z_matrix C11 C10 1.38 C9  126 C8  0
z_matrix C12 C11 1.38 C10 108 C9  180
z_matrix C13 C12 1.38 C11 108 C10 0
z_matrix O6  C13 1.38 C12 108 C11 0
z_matrix O5  C9  1.38 C8  120 O3  180
z_matrix C7  C8  1.38 O3  120 C14 0
z_matrix O2  C7  1.20 C8  120 C9  180
z_matrix C6  C7  1.38 C8  120 C9  0
z_matrix C5  C6  1.38 C7  120 C8  180
z_matrix C4  C5  1.38 C6  120 C7  180
z_matrix C3  C4  1.38 C5  120 C6  0
z_matrix C2  C3  1.38 C4  120 C5  0
z_matrix C1  C2  1.38 C3  120 C4  0
z_matrix H2  C2  0.95 C3  120 C4  180
z_matrix H3  C3  0.95 C4  120 C5  180
z_matrix H4  C4  0.95 C5  120 C1  180
z_matrix H5  C5  0.95 C4  120 C3  180
z_matrix H11 C11 0.95 C12 126 C13 180
z_matrix H12 C12 0.95 C13 126 O6  180
z_matrix H13 C13 0.95 C12 126 C11 180
z_matrix H16 C16 0.95 C15 120 C17 180
z_matrix H17 C17 0.95 C18 120 C19 180
z_matrix H18 C18 0.95 C19 120 N1  180
z_matrix H19 C19 0.95 C18 120 C17 180

	(RX, RY, RZ) = ( 75.8(2), -15.6(7), 218.5(2))
 	(TX, TY, TZ) = ( 0.4355(1), 0.0, 0.75 )


;

# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.0690
_pd_proc_ls_prof_wR_factor       0.0106
_pd_proc_ls_prof_wR_expected     0.0012
_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     28
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   3.0

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_inc        0.02


loop_
_pd_proc_wavelength
'1.540596 / 1.544493'

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# experimental 2th data and intensities and calculated intensities
loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total

4.00000 21357.00000 21530.24912
4.01958 21296.00000 21529.84621
4.03917 21138.00000 21529.84099
4.05875 21128.00000 21530.28101
4.07834 21212.00000 21531.22125
4.09792 21169.00000 21532.72563
4.11750 21316.00000 21534.86880
4.13709 21413.00000 21537.73843
4.15667 20922.00000 21541.43800
4.17626 20913.00000 21546.09045
4.19584 21410.00000 21551.84278
4.21542 21196.00000 21558.87199
4.23501 21541.00000 21567.39286
4.25459 21216.00000 21577.66820
4.27418 21343.00000 21590.02260
4.29376 21307.00000 21604.86093
4.31334 21525.00000 21622.69395
4.33293 21571.00000 21644.17385
4.35251 21170.00000 21670.14468
4.37210 21545.00000 21701.71481
4.39168 21551.00000 21740.36205
4.41126 21511.00000 21788.08642
4.43085 21813.00000 21847.62685
4.45043 21992.00000 21922.74612
4.47002 22366.00000 22018.53678
4.48960 22560.00000 22141.58775
4.50918 22552.00000 22299.73157
4.52877 22645.00000 22501.18500
4.54835 23011.00000 22753.40466
4.56794 23468.00000 23062.51151
4.58752 24122.00000 23433.77651
4.60710 24407.00000 23872.53520
4.62669 25184.00000 24384.25806
4.64627 25509.00000 24972.45847
4.66586 25696.00000 25632.67010
4.68544 26510.00000 26339.98189
4.70502 27042.00000 27029.52205
4.72461 27653.00000 27579.42892
4.74419 27965.00000 27823.91044
4.76378 28033.00000 27625.69420
4.78336 27709.00000 26982.08648
4.80294 26977.00000 26058.19976
4.82253 25641.00000 25086.17779
4.84211 24470.00000 24233.56598
4.86170 23475.00000 23560.50374
4.88128 22829.00000 23055.37041
4.90086 22327.00000 22681.57528
4.92045 21910.00000 22403.21130
4.94003 21524.00000 22192.64145
4.95962 21577.00000 22030.32911
4.97920 21404.00000 21902.80869
4.99878 21365.00000 21800.79504
5.01837 21113.00000 21717.81199
5.03795 20909.00000 21649.27099
5.05754 20737.00000 21591.86534
5.07712 21178.00000 21543.17184
5.09670 21003.00000 21501.38618
5.11629 20834.00000 21465.14476
5.13587 20948.00000 21433.40272
5.15546 20944.00000 21405.34921
5.17504 20886.00000 21380.34758
5.19462 20915.00000 21357.89257
5.21421 20936.00000 21337.57916
5.23379 20795.00000 21319.07974
5.25338 20944.00000 21302.12704
5.27296 20794.00000 21286.50132
5.29254 20836.00000 21272.02056
5.31213 20993.00000 21258.53301
5.33171 20948.00000 21245.91131
5.35130 20862.00000 21234.04798
5.37088 20991.00000 21222.85177
5.39046 20647.00000 21212.24484
5.41005 20508.00000 21202.16044
5.42963 20819.00000 21192.54111
5.44922 20848.00000 21183.33712
5.46880 20876.00000 21174.50527
5.48838 20695.00000 21166.00792
5.50797 20865.00000 21157.81212
5.52755 20878.00000 21149.88892
5.54714 20747.00000 21142.21283
5.56672 20648.00000 21134.76133
5.58630 20988.00000 21127.51444
5.60589 20750.00000 21120.45441
5.62547 20886.00000 21113.56541
5.64506 21062.00000 21106.83329
5.66464 20849.00000 21100.24538
5.68422 20893.00000 21093.79031
5.70381 20962.00000 21087.45784
5.72339 20701.00000 21081.23872
5.74298 20789.00000 21075.12461
5.76256 20903.00000 21069.10794
5.78214 20541.00000 21063.18186
5.80173 20597.00000 21057.34011
5.82131 20680.00000 21051.57703
5.84090 20719.00000 21045.88772
5.86048 20728.00000 21040.27118
5.88006 20800.00000 21034.73990
5.89965 20769.00000 21029.32969
5.91923 20761.00000 21024.10254
5.93882 20583.00000 21019.05737
5.95840 20787.00000 21014.03572
5.97798 20631.00000 21009.08204
5.99757 20669.00000 21004.38882
6.01715 20614.00000 21000.13389
6.03674 20551.00000 20996.44560
6.05632 20829.00000 20993.25521
6.07590 20764.00000 20990.13809
6.09549 20687.00000 20985.98063
6.11507 20462.00000 20981.34816
6.13466 20713.00000 20976.79436
6.15424 20687.00000 20972.52720
6.17382 20744.00000 20968.37323
6.19341 20608.00000 20963.81000
6.21299 20526.00000 20959.14265
6.23258 20617.00000 20954.52417
6.25216 20500.00000 20950.00794
6.27174 20617.00000 20945.62333
6.29133 20690.00000 20941.22650
6.31091 20628.00000 20936.60026
6.33050 20473.00000 20931.89329
6.35008 20775.00000 20927.12889
6.36966 20424.00000 20922.24788
6.38925 20624.00000 20917.15944
6.40883 20319.00000 20911.83168
6.42842 20672.00000 20906.51434
6.44800 20647.00000 20901.80093
6.46758 20538.00000 20897.62704
6.48717 20679.00000 20893.74846
6.50675 20641.00000 20890.10583
6.52634 20521.00000 20886.81233
6.54592 20788.00000 20884.06820
6.56550 20388.00000 20881.94333
6.58509 20449.00000 20879.93276
6.60467 20569.00000 20876.88947
6.62426 20525.00000 20873.31971
6.64384 20502.00000 20869.68717
6.66342 20636.00000 20866.09628
6.68301 20555.00000 20862.55340
6.70259 20582.00000 20859.06095
6.72218 20673.00000 20855.62148
6.74176 20483.00000 20852.23734
6.76134 20457.00000 20848.90957
6.78093 20420.00000 20845.63610
6.80051 20624.00000 20842.41306
6.82010 20157.00000 20839.23904
6.83968 20445.00000 20836.11450
6.85926 20369.00000 20833.03983
6.87885 20658.00000 20830.01418
6.89843 20563.00000 20827.03425
6.91802 20455.00000 20824.09169
6.93760 20533.00000 20821.16522
6.95718 20465.00000 20818.20226
6.97677 20432.00000 20815.11868
6.99635 20643.00000 20811.88796
7.01594 20464.00000 20808.76196
7.03552 20632.00000 20806.32618
7.05510 20411.00000 20804.49151
7.07469 20189.00000 20802.98725
7.09427 20584.00000 20801.70569
7.11386 20390.00000 20800.64383
7.13344 20560.00000 20799.83013
7.15302 20526.00000 20799.29210
7.17261 20387.00000 20799.06719
7.19219 20711.00000 20799.19907
7.21178 20387.00000 20799.74367
7.23136 20492.00000 20800.77403
7.25094 20317.00000 20802.36078
7.27053 20405.00000 20804.49646
7.29011 20463.00000 20807.07685
7.30970 20690.00000 20810.23465
7.32928 20232.00000 20814.13800
7.34886 20645.00000 20818.91692
7.36845 20238.00000 20824.70540
7.38803 20697.00000 20831.66218
7.40762 20357.00000 20839.97871
7.42720 20577.00000 20849.88763
7.44678 20786.00000 20861.67394
7.46637 20333.00000 20875.68976
7.48595 20427.00000 20892.37443
7.50554 20816.00000 20912.28180
7.52512 20558.00000 20936.11818
7.54470 20654.00000 20964.79580
7.56429 20683.00000 20999.50967
7.58387 20517.00000 21041.84989
7.60346 20879.00000 21093.96976
7.62304 20524.00000 21158.84246
7.64262 20898.00000 21240.66190
7.66221 21256.00000 21345.47860
7.68179 21412.00000 21482.20876
7.70138 21225.00000 21664.16901
7.72096 21839.00000 21911.10546
7.74054 22292.00000 22251.00914
7.76013 22890.00000 22719.87814
7.77971 23292.00000 23357.20258
7.79930 24343.00000 24197.01719
7.81888 25079.00000 25255.91637
7.83846 26583.00000 26512.72836
7.85805 27978.00000 27866.43422
7.87763 29940.00000 29078.95289
7.89722 31635.00000 29772.56130
7.91680 32442.00000 29593.52318
7.93638 32283.00000 28512.47632
7.95597 30242.00000 26926.70394
7.97555 27696.00000 25353.02969
7.99514 25301.00000 24088.53163
8.01472 23830.00000 23175.60028
8.03430 22761.00000 22540.05176
8.05389 22294.00000 22095.86234
8.07347 21789.00000 21778.98079
8.09306 21385.00000 21547.56860
8.11264 21480.00000 21375.34397
8.13222 21122.00000 21246.21362
8.15181 21065.00000 21149.89004
8.17139 21044.00000 21076.16364
8.19098 21120.00000 21012.30194
8.21056 21032.00000 20956.08264
8.23014 21125.00000 20908.16971
8.24973 20973.00000 20867.49294
8.26931 20825.00000 20832.63915
8.28890 20553.00000 20802.48705
8.30848 20655.00000 20776.17411
8.32806 20585.00000 20753.02845
8.34765 20781.00000 20732.52066
8.36723 20710.00000 20714.22924
8.38682 20994.00000 20697.81539
8.40640 20549.00000 20683.00445
8.42598 20775.00000 20669.57198
8.44557 20600.00000 20657.33328
8.46515 20858.00000 20646.13536
8.48474 20724.00000 20635.85078
8.50432 20708.00000 20626.37284
8.52390 20535.00000 20617.61206
8.54349 20643.00000 20609.49641
8.56307 20613.00000 20601.97822
8.58266 20724.00000 20595.03994
8.60224 20679.00000 20588.68949
8.62182 20700.00000 20582.85914
8.64141 20747.00000 20577.31476
8.66099 20910.00000 20572.04183
8.68058 20665.00000 20567.22922
8.70016 20634.00000 20563.19672
8.71974 20738.00000 20560.42138
8.73933 20765.00000 20559.63712
8.75891 20543.00000 20562.13440
8.77850 20583.00000 20569.05594
8.79808 20621.00000 20577.91589
8.81766 20416.00000 20581.32845
8.83725 20448.00000 20580.77187
8.85683 20714.00000 20579.56781
8.87642 20699.00000 20578.62170
8.89600 20622.00000 20578.00854
8.91558 20300.00000 20577.74997
8.93517 20366.00000 20577.89160
8.95475 20291.00000 20578.50683
8.97434 20789.00000 20579.65325
8.99392 20461.00000 20581.22150
9.01350 20480.00000 20583.03709
9.03309 20439.00000 20585.30371
9.05267 20838.00000 20588.12125
9.07226 20421.00000 20591.54845
9.09184 20545.00000 20595.65610
9.11142 20509.00000 20600.53028
9.13101 20417.00000 20606.27528
9.15059 20603.00000 20613.01735
9.17018 20535.00000 20620.90893
9.18976 20705.00000 20630.13516
9.20934 20714.00000 20640.90161
9.22893 21044.00000 20653.45275
9.24851 20887.00000 20668.17876
9.26810 20653.00000 20685.54323
9.28768 20865.00000 20706.37326
9.30726 20862.00000 20732.39957
9.32685 21153.00000 20766.44440
9.34643 21069.00000 20810.36318
9.36602 21304.00000 20867.02713
9.38560 21558.00000 20940.77390
9.40518 21413.00000 21036.90494
9.42477 21524.00000 21160.55870
9.44435 21681.00000 21314.46646
9.46394 22092.00000 21495.28960
9.48352 22625.00000 21688.73440
9.50310 22303.00000 21865.38719
9.52269 22628.00000 21983.25034
9.54227 22479.00000 22004.27901
9.56186 22543.00000 21920.00818
9.58144 22514.00000 21761.97471
9.60102 22218.00000 21581.68760
9.62061 21856.00000 21420.51884
9.64019 21737.00000 21296.62930
9.65978 21384.00000 21210.58847
9.67936 21438.00000 21155.75890
9.69894 21227.00000 21124.74825
9.71853 21022.00000 21111.63055
9.73811 21011.00000 21112.17923
9.75770 21139.00000 21123.70838
9.77728 20802.00000 21145.11557
9.79686 20983.00000 21176.62748
9.81645 20873.00000 21217.29724
9.83603 20912.00000 21266.65170
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104.66176 17042.00000 16813.59724
104.68134 16757.00000 16812.15957
104.70093 16993.00000 16810.81829
104.72051 16886.00000 16809.59010
104.74010 17095.00000 16808.47326
104.75968 16989.00000 16807.44947
104.77926 17009.00000 16806.47414
104.79885 17042.00000 16805.46726
104.81843 17159.00000 16804.32017
104.83802 16868.00000 16802.91674
104.85760 17177.00000 16801.17492
104.87718 16991.00000 16799.08212
104.89677 17282.00000 16796.69446
104.91635 17044.00000 16794.11122
104.93594 16763.00000 16791.43769
104.95552 16869.00000 16788.75891
104.97510 17042.00000 16786.14094
104.99469 17099.00000 16783.62362


#==============================================================================

# 7. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Co Co 4 0 0.4906(17) 0.25 1 2.07(33)
Cl2 Cl 8 0.5 0.85572(94) 0 1 2.07(33)
N1 N 8 0.43552 -4.376676e-032 0.75 1 2.07(33)
O4 O 8 0.3287118 0.177923 0.8181329 1 2.07(33)
O3 O 8 0.3712201 0.2501969 1.003077 1 2.07(33)
O6 O 8 0.4273341 0.3625192 0.9078486 1 2.07(33)
O5 O 8 0.3499946 0.5549104 0.9972451 1 2.07(33)
O2 O 8 0.3040302 0.2612401 1.12264 1 2.07(33)
C16 C 8 0.4152973 0.09098557 0.7894505 1 2.07(33)
C15 C 8 0.3804209 0.07397663 0.8432462 1 2.07(33)
C17 C 8 0.3674304 -0.03621712 0.8547794 1 2.07(33)
C18 C 8 0.389711 -0.1260542 0.8121666 1 2.07(33)
C19 C 8 0.4243051 -0.1029681 0.7593151 1 2.07(33)
C14 C 8 0.3584854 0.1690975 0.8857457 1 2.07(33)
C8 C 8 0.3525984 0.3513838 1.02201 1 2.07(33)
C9 C 8 0.3686163 0.4537235 0.9783121 1 2.07(33)
C10 C 8 0.4042599 0.4549096 0.9138655 1 2.07(33)
C11 C 8 0.4219069 0.5486551 0.846255 1 2.07(33)
C12 C 8 0.4558876 0.5142026 0.7984525 1 2.07(33)
C13 C 8 0.4592418 0.3991643 0.8365195 1 2.07(33)
C7 C 8 0.3179588 0.3502311 1.084641 1 2.07(33)
C6 C 8 0.2993371 0.451418 1.103574 1 2.07(33)
C5 C 8 0.2646976 0.4502653 1.166206 1 2.07(33)
C4 C 8 0.2460759 0.5514522 1.185139 1 2.07(33)
C3 C 8 0.2620938 0.6537919 1.14144 1 2.07(33)
C2 C 8 0.2967333 0.6549446 1.078809 1 2.07(33)
C1 C 8 0.315355 0.5537577 1.059876 1 2.07(33)
H2 H 8 0.3077601 0.7253958 1.048727 1 2.07(33)
H3 H 8 0.2492745 0.7234495 1.154474 1 2.07(33)
H4 H 8 0.2222298 0.5506587 1.228254 1 2.07(33)
H5 H 8 0.2536708 0.3798141 1.196288 1 2.07(33)
H11 H 8 0.4123421 0.6237269 0.8346556 1 2.07(33)
H12 H 8 0.4738223 0.5613931 0.748168 1 2.07(33)
H13 H 8 0.4798909 0.3532578 0.8170414 1 2.07(33)
H16 H 8 0.4246313 0.1663318 0.78085 1 2.07(33)
H17 H 8 0.3435435 -0.05071945 0.8913906 1 2.07(33)
H18 H 8 0.3815587 -0.2028662 0.8187772 1 2.07(33)
H19 H 8 0.4399677 -0.1638876 0.7295424 1 2.07(33)
####################################################################### 
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 2113996'
loop_
_audit_author_name
_audit_author_address
'Vania Denise Schwade'
;UFSM
Brazil
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H11 N O5'
_chemical_formula_sum            'C19 H11 N O5'
_chemical_formula_weight         333.29

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1269(9)
_cell_length_b                   10.2414(17)
_cell_length_c                   10.7456(15)
_cell_angle_alpha                110.304(11)
_cell_angle_beta                 109.844(6)
_cell_angle_gamma                96.325(13)
_cell_volume                     762.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      8.47
_cell_measurement_theta_max      72.08

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.241
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
SADABS (version 2014/5; Bruker, 2014) was used to perform the
multi-scan absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19224
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         5.971
_diffrn_reflns_theta_max         72.144
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             2941
_reflns_number_gt                2785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Crystal Impact Diamond v3.2k'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+0.1115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2941
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1 O 0.57932(12) 0.13986(9) 0.36156(10) 0.0575(2) Uani 1 1 d . . . . .
N1 N -0.09301(15) 0.10738(14) -0.10514(13) 0.0620(3) Uani 1 1 d . . . . .
C1 C 0.87336(14) 0.49725(11) 0.59658(11) 0.0389(2) Uani 1 1 d . . . . .
O2 O 0.40167(10) 0.29894(8) 0.22429(8) 0.0452(2) Uani 1 1 d . . . . .
C2 C 1.03034(16) 0.57524(13) 0.72086(12) 0.0465(3) Uani 1 1 d . . . . .
H2 H 1.071369 0.674404 0.753319 0.056 Uiso 1 1 calc R U . . .
O3 O 0.55221(11) 0.19804(10) 0.08979(10) 0.0580(2) Uani 1 1 d . . . . .
C3 C 1.12391(17) 0.50223(15) 0.79497(13) 0.0545(3) Uani 1 1 d . . . . .
H3 H 1.228822 0.552894 0.878864 0.065 Uiso 1 1 calc R U . . .
C4 C 1.06354(19) 0.35386(16) 0.74596(15) 0.0598(3) Uani 1 1 d . . . . .
H4 H 1.128006 0.305888 0.796966 0.072 Uiso 1 1 calc R U . . .
O4 O 0.78466(10) 0.57550(7) 0.52732(8) 0.0422(2) Uani 1 1 d . . . . .
C5 C 0.90868(18) 0.27807(14) 0.62222(14) 0.0527(3) Uani 1 1 d . . . . .
H5 H 0.869043 0.178768 0.589709 0.063 Uiso 1 1 calc R U . . .
O5 O 0.64843(13) 0.74598(9) 0.42114(10) 0.0597(3) Uani 1 1 d . . . . .
C6 C 0.81008(15) 0.34884(11) 0.54466(12) 0.0413(2) Uani 1 1 d . . . . .
C7 C 0.64439(15) 0.27054(11) 0.41259(12) 0.0422(3) Uani 1 1 d . . . . .
C8 C 0.56368(14) 0.36198(11) 0.34654(11) 0.0400(2) Uani 1 1 d . . . . .
C9 C 0.63305(14) 0.50632(11) 0.40283(11) 0.0384(2) Uani 1 1 d . . . . .
C10 C 0.56060(15) 0.60397(11) 0.34208(12) 0.0429(3) Uani 1 1 d . . . . .
C11 C 0.42197(19) 0.58748(15) 0.21989(15) 0.0597(3) Uani 1 1 d . . . . .
H11 H 0.340304 0.501393 0.147981 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4253(2) 0.72713(16) 0.22273(17) 0.0669(4) Uani 1 1 d . . . . .
H12 H 0.347077 0.750459 0.152420 0.080 Uiso 1 1 calc R U . . .
C13 C 0.5606(2) 0.81733(15) 0.34408(18) 0.0679(4) Uani 1 1 d . . . . .
H13 H 0.592180 0.916660 0.373531 0.081 Uiso 1 1 calc R U . . .
C14 C 0.41150(15) 0.21006(11) 0.09929(12) 0.0418(3) Uani 1 1 d . . . . .
C15 C 0.22870(14) 0.13754(11) -0.01848(11) 0.0412(2) Uani 1 1 d . . . . .
C16 C 0.07432(16) 0.17045(14) -0.00212(13) 0.0505(3) Uani 1 1 d . . . . .
H16 H 0.088198 0.240772 0.086035 0.061 Uiso 1 1 calc R U . . .
C17 C 0.20928(17) 0.03346(13) -0.14952(13) 0.0503(3) Uani 1 1 d . . . . .
H17 H 0.309754 0.009257 -0.165121 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0362(2) -0.03366(14) -0.25675(14) 0.0589(3) Uani 1 1 d . . . . .
H18 H 0.017973 -0.104317 -0.346091 0.071 Uiso 1 1 calc R U . . .
C19 C -0.10809(19) 0.00574(15) -0.22913(15) 0.0617(4) Uani 1 1 d . . . . .
H19 H -0.223694 -0.041542 -0.301600 0.074 Uiso 1 1 calc R 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
O1 C7 1.2286(13) . ?
N1 C19 1.3313(19) . ?
N1 C16 1.3342(16) . ?
C1 O4 1.3758(12) . ?
C1 C2 1.3883(16) . ?
C1 C6 1.3894(15) . ?
O2 C14 1.3710(13) . ?
O2 C8 1.3878(13) . ?
C2 C3 1.3780(17) . ?
C2 H2 0.9300 . ?
O3 C14 1.1978(14) . ?
C3 C4 1.390(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.3736(19) . ?
C4 H4 0.9300 . ?
O4 C9 1.3566(13) . ?
C5 C6 1.3985(16) . ?
C5 H5 0.9300 . ?
O5 C10 1.3596(14) . ?
O5 C13 1.3649(16) . ?
C6 C7 1.4646(16) . ?
C7 C8 1.4462(15) . ?
C8 C9 1.3540(15) . ?
C9 C10 1.4474(14) . ?
C10 C11 1.3497(17) . ?
C11 C12 1.4169(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.315(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.4793(15) . ?
C15 C17 1.3836(16) . ?
C15 C16 1.3858(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.3841(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

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
C19 N1 C16 116.40(12) . . ?
O4 C1 C2 116.05(10) . . ?
O4 C1 C6 121.94(10) . . ?
C2 C1 C6 122.02(10) . . ?
C14 O2 C8 116.20(8) . . ?
C3 C2 C1 118.43(11) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.85(12) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.02(11) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C9 O4 C1 119.50(8) . . ?
C4 C5 C6 120.61(12) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C10 O5 C13 106.13(11) . . ?
C1 C6 C5 118.06(11) . . ?
C1 C6 C7 120.27(10) . . ?
C5 C6 C7 121.67(10) . . ?
O1 C7 C8 122.72(11) . . ?
O1 C7 C6 123.81(10) . . ?
C8 C7 C6 113.48(9) . . ?
C9 C8 O2 118.82(10) . . ?
C9 C8 C7 123.19(10) . . ?
O2 C8 C7 117.89(9) . . ?
C8 C9 O4 121.61(10) . . ?
C8 C9 C10 126.15(10) . . ?
O4 C9 C10 112.25(9) . . ?
C11 C10 O5 109.61(10) . . ?
C11 C10 C9 134.54(11) . . ?
O5 C10 C9 115.84(10) . . ?
C10 C11 C12 106.49(13) . . ?
C10 C11 H11 126.8 . . ?
C12 C11 H11 126.8 . . ?
C13 C12 C11 106.68(12) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
C12 C13 O5 111.08(12) . . ?
C12 C13 H13 124.5 . . ?
O5 C13 H13 124.5 . . ?
O3 C14 O2 122.85(10) . . ?
O3 C14 C15 126.15(10) . . ?
O2 C14 C15 110.97(9) . . ?
C17 C15 C16 118.36(11) . . ?
C17 C15 C14 119.63(10) . . ?
C16 C15 C14 122.01(10) . . ?
N1 C16 C15 123.99(12) . . ?
N1 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C15 C17 C18 118.16(12) . . ?
C15 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 118.94(12) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N1 C19 C18 124.13(12) . . ?
N1 C19 H19 117.9 . . ?
C18 C19 H19 117.9 . . ?

_refine_diff_density_max         0.159
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.028

####################################################################### 
# 
# 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_[MC_CuCl2]
_database_code_depnum_ccdc_archive 'CCDC 2072816'
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_iucr_compatibility_tag          ?

#==============================================================================

#data_Compound

_chemical_name_systematic        
;

;
_chemical_name_common            MC_CuCl2
_chemical_formula_moiety         'C38 H22 O10 Cl2 Cu'
_chemical_formula_structural     'C38 H22 O10 Cl2 Cu'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C38 H22 O10 Cl2 Cu'
_chemical_formula_weight         800.67
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
_atom_type_scat_source

C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
Cl Cl 'International Tables for Crystallography (Vol. IV)'
Cu Cu 'International Tables for Crystallography (Vol. IV)'

#==============================================================================

# 4. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           ?

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'

_cell_length_a                   36.4017(19)
_cell_length_b                   11.66417(63)
_cell_length_c                   7.5653(23)
_cell_angle_alpha                90
_cell_angle_beta                 90.684(34)
_cell_angle_gamma                90
_cell_volume                     3211.97(99)

_symmetry_space_group_name_H-M   P21/c


_cell_formula_units_Z            8
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6565(5)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              7.4(2) # perpendicular to 
# equatorial plane

_pd_spec_size_equat              1.0 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.10 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
packed powder flat plate
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  'brown      ' # use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    30.92
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================

# 5. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            Cu
_diffrn_source_type              'X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_detector_type            'Lynxeye linear PSD'
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
_diffrn_radiation_type
X-rays
_diffrn_radiation_wavelength     ' 1.540596 and 1.544493 '
_diffrn_radiation_monochromator  'Ni filter'


# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5051
_pd_meas_2theta_range_min        4
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_inc        0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_molecular_graphics    
'SCHAKAL, E.Keller, Chemie uns. Zeit 1980,14,56'
_computing_publication_material  'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'

#==============================================================================

# 6. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; The use of a rigid body description for the three portions of the molecule 
 does not allow the derivation of statistically  
 meaningful s.u.'s for their atoms.
  
  S.u.'s are available only for the position of the center of mass (X, Y, Z)
  and for the rotational angles (RX, RY, RZ) 
  and torsion angles of the rigid body.


'Metal ion position (special position)
Cu  x 0.0 y @  0.47538(8) z 0.25

'Chlorine ion position
Cl x @ 0.50793(3) y @ 0.84744(3) z  @ -0.00877(2)


rigid 			'Rigid body of MC

z_matrix N1
z_matrix C16 N1 1.34
z_matrix C15 C16 1.38 N1 119
z_matrix C17 C15 1.38 C16 119 N1 0
z_matrix C18 C17 1.38 C15 119 C16 0
z_matrix C19 C18 1.38 C17 119 C15 0
z_matrix C14 C15 1.42 C16 120 N1  180
z_matrix O4  C14 1.20 C15 120 C16 0
z_matrix O3  C14 1.36 C15 120 C16 180
z_matrix C8  O3  1.38 C14 120 C15 180
z_matrix C9  C8  1.38 O3  120 C14 180
z_matrix C10 C9  1.42 C8  120 O3  0
z_matrix C11 C10 1.38 C9  126 C8  0
z_matrix C12 C11 1.38 C10 108 C9  180
z_matrix C13 C12 1.38 C11 108 C10 0
z_matrix O6  C13 1.38 C12 108 C11 0
z_matrix O5  C9  1.38 C8  120 O3  180
z_matrix C7  C8  1.38 O3  120 C14 0
z_matrix O2  C7  1.20 C8  120 C9  180
z_matrix C6  C7  1.38 C8  120 C9  0
z_matrix C5  C6  1.38 C7  120 C8  180
z_matrix C4  C5  1.38 C6  120 C7  180
z_matrix C3  C4  1.38 C5  120 C6  0
z_matrix C2  C3  1.38 C4  120 C5  0
z_matrix C1  C2  1.38 C3  120 C4  0
z_matrix H2  C2  0.95 C3  120 C4  180
z_matrix H3  C3  0.95 C4  120 C5  180
z_matrix H4  C4  0.95 C5  120 C1  180
z_matrix H5  C5  0.95 C4  120 C3  180
z_matrix H11 C11 0.95 C12 126 C13 180
z_matrix H12 C12 0.95 C13 126 O6  180
z_matrix H13 C13 0.95 C12 126 C11 180
z_matrix H16 C16 0.95 C15 120 C17 180
z_matrix H17 C17 0.95 C18 120 C19 180
z_matrix H18 C18 0.95 C19 120 N1  180
z_matrix H19 C19 0.95 C18 120 C17 180

Rotate_about_points (188.55586(8), C9,   C10,   " C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points ( 44.84172(9), O3,   C8,    " C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points (354.06484(6), C14,  O3,    " C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C8 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points (153.50413(1), C15,  C14,   " O4 O3 C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C8 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")

	(RX, RY, RZ) = ( 75.9(3), -5.15(7), 217.0(3))
 	(TX, TY, TZ) = ( 0.44151(7), -0.00144(1), 0.7731(2) )

;

# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.0690
_pd_proc_ls_prof_wR_factor       0.0106
_pd_proc_ls_prof_wR_expected     0.0012
_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     32
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   3.0

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_inc        0.02


loop_
_pd_proc_wavelength
'1.540596 / 1.544493'

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# experimental 2th data and intensities and calculated intensities
loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total

4.00000 17792.00000 16311.13406
4.01958 17726.00000 16311.95572
4.03917 17829.00000 16313.93242
4.05875 17705.00000 16317.16261
4.07834 17607.00000 16321.82717
4.09792 17418.00000 16328.10238
4.11750 17464.00000 16336.18931
4.13709 17345.00000 16346.32301
4.15667 17363.00000 16358.77982
4.17626 17588.00000 16373.88674
4.19584 17397.00000 16392.03340
4.21542 17749.00000 16413.68770
4.23501 17162.00000 16439.41629
4.25459 17520.00000 16469.91191
4.27418 17502.00000 16506.03061
4.29376 17484.00000 16548.84374
4.31334 17520.00000 16599.71097
4.33293 17442.00000 16660.37491
4.35251 17584.00000 16733.09476
4.37210 17843.00000 16820.89318
4.39168 17842.00000 16927.83647
4.41126 18065.00000 17059.43363
4.43085 17909.00000 17223.08884
4.45043 18523.00000 17428.38063
4.47002 18275.00000 17686.73163
4.48960 18657.00000 18010.04551
4.50918 18862.00000 18408.56733
4.52877 19354.00000 18889.30320
4.54835 19550.00000 19456.37736
4.56794 19873.00000 20113.11522
4.58752 20344.00000 20864.34324
4.60710 20995.00000 21717.85876
4.62669 21738.00000 22685.09042
4.64627 22717.00000 23781.34485
4.66586 23641.00000 25025.78178
4.68544 24580.00000 26440.76555
4.70502 25937.00000 28049.45813
4.72461 27597.00000 29868.96602
4.74419 29356.00000 31893.57728
4.76378 31228.00000 34059.78460
4.78336 33612.00000 36188.18821
4.80294 36163.00000 37923.70222
4.82253 38744.00000 38751.08022
4.84211 40941.00000 38186.62072
4.86170 41417.00000 36115.90705
4.88128 37690.00000 32982.75141
4.90086 31771.00000 29553.97352
4.92045 26338.00000 26465.97554
4.94003 22764.00000 23994.49517
4.95962 20263.00000 22132.05634
4.97920 19020.00000 20756.07787
4.99878 18451.00000 19735.62512
5.01837 17531.00000 18967.49941
5.03795 17374.00000 18378.37451
5.05754 17029.00000 17917.79655
5.07712 16617.00000 17551.11419
5.09670 16629.00000 17254.26709
5.11629 16645.00000 17010.27990
5.13587 16463.00000 16806.96545
5.15546 16200.00000 16635.42157
5.17504 16064.00000 16489.03778
5.19462 15870.00000 16362.82946
5.21421 16094.00000 16252.98431
5.23379 15828.00000 16156.54837
5.25338 16190.00000 16071.20536
5.27296 15845.00000 15995.11970
5.29254 15938.00000 15926.82566
5.31213 15782.00000 15865.15504
5.33171 15805.00000 15809.16667
5.35130 15786.00000 15758.08598
5.37088 15857.00000 15711.19029
5.39046 15388.00000 15667.75431
5.41005 15866.00000 15627.44901
5.42963 15440.00000 15589.91125
5.44922 15358.00000 15554.81228
5.46880 15706.00000 15521.87224
5.48838 15537.00000 15490.83777
5.50797 15707.00000 15461.50542
5.52755 15420.00000 15433.69596
5.54714 15321.00000 15407.25268
5.56672 15425.00000 15382.03886
5.58630 15171.00000 15357.93518
5.60589 15614.00000 15334.83783
5.62547 15181.00000 15312.65346
5.64506 15314.00000 15291.29719
5.66464 15146.00000 15270.70049
5.68422 15426.00000 15250.79594
5.70381 15305.00000 15231.52774
5.72339 15248.00000 15212.83952
5.74298 15221.00000 15194.68910
5.76256 15239.00000 15177.03586
5.78214 15156.00000 15159.84026
5.80173 15119.00000 15143.06886
5.82131 15176.00000 15126.69191
5.84090 14977.00000 15110.68184
5.86048 15267.00000 15095.01359
5.88006 15035.00000 15079.66438
5.89965 14937.00000 15064.61352
5.91923 15138.00000 15049.84208
5.93882 15023.00000 15035.33255
5.95840 15229.00000 15021.06950
5.97798 14773.00000 15007.04208
5.99757 15098.00000 14993.25015
6.01715 14980.00000 14979.71235
6.03674 14792.00000 14966.46154
6.05632 15012.00000 14953.52034
6.07590 14898.00000 14940.90914
6.09549 14937.00000 14928.65732
6.11507 14826.00000 14916.81154
6.13466 14912.00000 14905.45264
6.15424 14696.00000 14894.74969
6.17382 14712.00000 14885.04788
6.19341 14821.00000 14876.76234
6.21299 14750.00000 14869.74843
6.23258 14825.00000 14862.35037
6.25216 14737.00000 14852.29538
6.27174 14635.00000 14841.07674
6.29133 14625.00000 14829.72737
6.31091 14609.00000 14818.42637
6.33050 14601.00000 14807.16060
6.35008 14480.00000 14795.90963
6.36966 14582.00000 14784.64490
6.38925 14729.00000 14773.32265
6.40883 14395.00000 14761.86335
6.42842 14491.00000 14750.10382
6.44800 14537.00000 14737.78300
6.46758 14380.00000 14724.75488
6.48717 14573.00000 14711.59545
6.50675 14552.00000 14699.93436
6.52634 14299.00000 14690.19465
6.54592 14607.00000 14681.39023
6.56550 14330.00000 14673.00675
6.58509 14327.00000 14664.97631
6.60467 14570.00000 14657.39308
6.62426 14292.00000 14650.44534
6.64384 14244.00000 14644.48937
6.66342 14461.00000 14639.94848
6.68301 14268.00000 14636.72829
6.70259 14414.00000 14633.29478
6.72218 14334.00000 14627.59526
6.74176 14355.00000 14621.27915
6.76134 14374.00000 14615.10557
6.78093 14141.00000 14608.24127
6.80051 14148.00000 14601.39487
6.82010 14124.00000 14594.69631
6.83968 14229.00000 14588.15145
6.85926 14194.00000 14581.76581
6.87885 14355.00000 14575.54438
6.89843 14164.00000 14569.49119
6.91802 14344.00000 14563.60842
6.93760 14262.00000 14557.89500
6.95718 14163.00000 14552.34377
6.97677 14112.00000 14546.93353
6.99635 14396.00000 14541.60637
7.01594 14157.00000 14536.22239
7.03552 14240.00000 14530.54452
7.05510 14286.00000 14524.44369
7.07469 14244.00000 14518.50403
7.09427 14204.00000 14514.36109
7.11386 14210.00000 14512.46600
7.13344 13973.00000 14511.85963
7.15302 14193.00000 14512.05582
7.17261 14418.00000 14512.99280
7.19219 13995.00000 14514.72460
7.21178 13995.00000 14517.34067
7.23136 14174.00000 14520.95384
7.25094 14058.00000 14525.68298
7.27053 14191.00000 14531.66480
7.29011 14168.00000 14539.05844
7.30970 14171.00000 14548.04992
7.32928 14077.00000 14558.85790
7.34886 14281.00000 14571.74141
7.36845 14135.00000 14587.00930
7.38803 14157.00000 14605.02913
7.40762 13994.00000 14626.23760
7.42720 14319.00000 14651.17640
7.44678 14162.00000 14680.50276
7.46637 14283.00000 14715.01519
7.48595 14339.00000 14755.71955
7.50554 14315.00000 14803.91695
7.52512 14383.00000 14861.27675
7.54470 14429.00000 14929.94335
7.56429 14361.00000 15012.68745
7.58387 14468.00000 15113.32894
7.60346 14548.00000 15237.14296
7.62304 14449.00000 15391.54365
7.64262 15061.00000 15587.24549
7.66221 14944.00000 15840.01623
7.68179 15297.00000 16173.01766
7.70138 15903.00000 16618.94244
7.72096 16068.00000 17219.81387
7.74054 16641.00000 18022.11218
7.76013 17400.00000 19068.70974
7.77971 18194.00000 20394.62773
7.79930 19683.00000 22032.15637
7.81888 21321.00000 24019.40699
7.83846 23443.00000 26400.03494
7.85805 26294.00000 29199.48108
7.87763 30019.00000 32354.90409
7.89722 34302.00000 35577.67048
7.91680 40063.00000 38199.40767
7.93638 43597.00000 39221.28204
7.95597 44224.00000 37841.91405
7.97555 40499.00000 34249.16877
7.99514 33254.00000 29700.42949
8.01472 26426.00000 25539.78101
8.03430 21449.00000 22379.06307
8.05389 18789.00000 20179.57257
8.07347 17475.00000 18679.41536
8.09306 16674.00000 17640.18768
8.11264 16111.00000 16899.67248
8.13222 15678.00000 16356.06453
8.15181 15254.00000 15945.87538
8.17139 15038.00000 15628.72536
8.19098 14964.00000 15378.22509
8.21056 15043.00000 15176.63934
8.23014 14723.00000 15011.72829
8.24973 14582.00000 14874.84280
8.26931 14447.00000 14759.73666
8.28890 14331.00000 14661.81046
8.30848 14541.00000 14577.61836
8.32806 14424.00000 14504.53826
8.34765 14344.00000 14440.54716
8.36723 14469.00000 14384.06407
8.38682 14275.00000 14333.83503
8.40640 14180.00000 14288.86254
8.42598 14209.00000 14248.34078
8.44557 14312.00000 14211.61026
8.46515 14028.00000 14178.13382
8.48474 14176.00000 14147.46622
8.50432 14089.00000 14119.23647
8.52390 14239.00000 14093.13361
8.54349 14216.00000 14068.89547
8.56307 14213.00000 14046.29981
8.58266 13914.00000 14025.15743
8.60224 13885.00000 14005.30592
8.62182 14191.00000 13986.60459
8.64141 14228.00000 13968.93465
8.66099 13973.00000 13952.19295
8.68058 14144.00000 13936.28524
8.70016 13994.00000 13921.13701
8.71974 14146.00000 13906.69791
8.73933 14007.00000 13892.89559
8.75891 14097.00000 13879.63885
8.77850 13895.00000 13866.90815
8.79808 14060.00000 13854.72861
8.81766 13911.00000 13843.35037
8.83725 14033.00000 13833.24009
8.85683 13868.00000 13824.88119
8.87642 14086.00000 13818.76472
8.89600 13981.00000 13815.65839
8.91558 13897.00000 13817.13919
8.93517 13644.00000 13826.31501
8.95475 13824.00000 13846.63383
8.97434 13604.00000 13874.26869
8.99392 14056.00000 13891.69798
9.01350 13852.00000 13892.57872
9.03309 13896.00000 13888.44560
9.05267 13819.00000 13884.23345
9.07226 13936.00000 13880.31053
9.09184 14067.00000 13876.65483
9.11142 13940.00000 13873.26743
9.13101 13899.00000 13870.20262
9.15059 13879.00000 13867.58395
9.17018 13863.00000 13865.42923
9.18976 13930.00000 13863.14354
9.20934 13722.00000 13860.00879
9.22893 13834.00000 13856.22028
9.24851 13851.00000 13852.32051
9.26810 13819.00000 13850.45409
9.28768 13871.00000 13853.29589
9.30726 13909.00000 13859.83276
9.32685 14159.00000 13869.85445
9.34643 13871.00000 13884.83756
9.36602 14251.00000 13907.98161
9.38560 14287.00000 13942.86989
9.40518 14483.00000 13985.94485
9.42477 14479.00000 14020.15104
9.44435 14496.00000 14039.40058
9.46394 14596.00000 14055.17951
9.48352 14658.00000 14072.64390
9.50310 14813.00000 14092.57668
9.52269 15062.00000 14115.45160
9.54227 15090.00000 14141.77637
9.56186 15597.00000 14172.01372
9.58144 15564.00000 14206.50197
9.60102 16043.00000 14245.34128
9.62061 16695.00000 14288.13402
9.64019 17141.00000 14333.48436
9.65978 17840.00000 14378.53485
9.67936 18238.00000 14419.36812
9.69894 18574.00000 14453.00935
9.71853 18424.00000 14479.14764
9.73811 18042.00000 14498.29274
9.75770 17414.00000 14515.46971
9.77728 16541.00000 14537.09505
9.79686 15591.00000 14567.36000
9.81645 15434.00000 14607.71389
9.83603 15062.00000 14658.12855
9.85562 14994.00000 14718.26639
9.87520 14811.00000 14788.03258
9.89478 14943.00000 14867.71781
9.91437 14968.00000 14957.99970
9.93395 14819.00000 15059.91910
9.95354 14856.00000 15174.88719
9.97312 15024.00000 15304.72457
9.99270 15191.00000 15451.59092
10.01229 15440.00000 15618.06270
10.03187 15657.00000 15807.69700
10.05146 15753.00000 16024.78854
10.07104 16349.00000 16274.68822
10.09062 16635.00000 16564.17038
10.11021 17205.00000 16901.90940
10.12979 17683.00000 17299.15124
10.14938 18422.00000 17770.69008
10.16896 19027.00000 18336.39588
10.18854 19837.00000 19023.41196
10.20813 21062.00000 19869.70923
10.22771 21819.00000 20929.84933
10.24730 23151.00000 22284.61573
10.26688 25222.00000 24057.47791
10.28646 28128.00000 26441.47839
10.30605 31133.00000 29736.98295
10.32563 35671.00000 34384.85359
10.34522 41968.00000 40955.31725
10.36480 49500.00000 50065.38725
10.38438 60697.00000 62278.86501
10.40397 73760.00000 78066.77135
10.42355 91282.00000 97727.06188
10.44314 111703.00000 120904.90668
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#==============================================================================

# 7. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Cu Cu 4 0 0.47538(84) 0.25 1 1.36(21)
Cl2 Cl 8 0.50793(30) 0.84744(32) -0.0088(23) 1 1.36(21)
N1 N 8 0.44151 -0.00144 0.77308 1 1.36(21)
O4 O 8 0.3286142 0.1626224 0.8586453 1 1.36(21)
O3 O 8 0.3757723 0.259888 0.9709984 1 1.36(21)
O6 O 8 0.4262893 0.3875729 0.8377647 1 1.36(21)
O5 O 8 0.3464865 0.5589625 0.9902852 1 1.36(21)
O2 O 8 0.3077027 0.2500899 1.099354 1 1.36(21)
C16 C 8 0.42054 0.08875991 0.8149229 1 1.36(21)
C15 C 8 0.3836976 0.07159012 0.8467478 1 1.36(21)
C17 C 8 0.3695705 -0.03795049 0.8345139 1 1.36(21)
C18 C 8 0.392715 -0.1269934 0.7908268 1 1.36(21)
C19 C 8 0.4292834 -0.1037905 0.7607008 1 1.36(21)
C14 C 8 0.3609376 0.1658833 0.8913065 1 1.36(21)
C8 C 8 0.3543716 0.3556065 0.9996461 1 1.36(21)
C9 C 8 0.3678872 0.4632439 0.9616374 1 1.36(21)
C10 C 8 0.4038156 0.4755083 0.8930488 1 1.36(21)
C11 C 8 0.4223884 0.5774551 0.8699734 1 1.36(21)
C12 C 8 0.4563408 0.5525263 0.800428 1 1.36(21)
C13 C 8 0.4587516 0.4351726 0.7805219 1 1.36(21)
C7 C 8 0.3194554 0.3436877 1.066303 1 1.36(21)
C6 C 8 0.2980547 0.4394063 1.09495 1 1.36(21)
C5 C 8 0.2631384 0.4274874 1.161607 1 1.36(21)
C4 C 8 0.2417377 0.523206 1.190255 1 1.36(21)
C3 C 8 0.2552533 0.6308434 1.152246 1 1.36(21)
C2 C 8 0.2901696 0.6427623 1.085589 1 1.36(21)
C1 C 8 0.3115703 0.5470437 1.056942 1 1.36(21)
H2 H 8 0.2994738 0.7168605 1.059424 1 1.36(21)
H3 H 8 0.2405209 0.6967366 1.171967 1 1.36(21)
H4 H 8 0.2177011 0.515001 1.236141 1 1.36(21)
H5 H 8 0.2538342 0.3533892 1.187772 1 1.36(21)
H11 H 8 0.4133823 0.6517525 0.8971859 1 1.36(21)
H12 H 8 0.4748112 0.6066496 0.7713595 1 1.36(21)
H13 H 8 0.4791732 0.3943253 0.7353441 1 1.36(21)
H16 H 8 0.4306757 0.1636632 0.8228248 1 1.36(21)
H17 H 8 0.3443261 -0.0525434 0.8556492 1 1.36(21)
H18 H 8 0.3838197 -0.203343 0.781373 1 1.36(21)
H19 H 8 0.445562 -0.164167 0.7305081 1 1.36(21)
####################################################################### 
# 
# 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_[MC_NiCl2]
_database_code_depnum_ccdc_archive 'CCDC 2072819'
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_iucr_compatibility_tag          ?

#==============================================================================

#data_Compound

_chemical_name_systematic        
;

;
_chemical_name_common            MC_NiCl2
_chemical_formula_moiety         'C38 H22 O10 Cl2 Ni'
_chemical_formula_structural     'C38 H22 O10 Cl2 Ni'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C38 H22 O10 Cl2 Ni'
_chemical_formula_weight         795.81
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
_atom_type_scat_source

C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
Cl Cl 'International Tables for Crystallography (Vol. IV)'
Ni Ni 'International Tables for Crystallography (Vol. IV)'

#==============================================================================

# 4. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           ?

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'

_cell_length_a                   36.9913(60)
_cell_length_b                   11.7272(12)
_cell_length_c                   7.3758(20)
_cell_angle_alpha                90
_cell_angle_beta                 92.317(33)
_cell_angle_gamma                90
_cell_volume                     3197.1(11)

_symmetry_space_group_name_H-M   P21/c


_cell_formula_units_Z            8
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6542(5)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              7.4(2) # perpendicular to 
# equatorial plane

_pd_spec_size_equat              1.0 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.10 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
packed powder flat plate
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  'brown      ' # use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    30.06
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================

# 5. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            Cu
_diffrn_source_type              'X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_detector_type            'Lynxeye linear PSD'
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
_diffrn_radiation_type
X-rays
_diffrn_radiation_wavelength     ' 1.540596 and 1.544493 '
_diffrn_radiation_monochromator  'Ni filter'


# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5051
_pd_meas_2theta_range_min        4
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_inc        0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_molecular_graphics    
'SCHAKAL, E.Keller, Chemie uns. Zeit 1980,14,56'
_computing_publication_material  'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'

#==============================================================================

# 6. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; The use of a rigid body description for the three portions of the molecule 
 does not allow the derivation of statistically  
 meaningful s.u.'s for their atoms.
  
  S.u.'s are available only for the position of the center of mass (X, Y, Z)
  and for the rotational angles (RX, RY, RZ) 
  and torsion angles of the rigid body.


'Metal ion position (special position)
Ni  x 0.0 y @  0.50537(1) z 0.25

'Chlorine ion position
Cl x 0.50 y @  0.85042(6)  z 0.0

rigid 			'Rigid body of MC

z_matrix N1
z_matrix C16 N1 1.34
z_matrix C15 C16 1.38 N1 119
z_matrix C17 C15 1.38 C16 119 N1 0
z_matrix C18 C17 1.38 C15 119 C16 0
z_matrix C19 C18 1.38 C17 119 C15 0
z_matrix C14 C15 1.42 C16 120 N1  180
z_matrix O4  C14 1.20 C15 120 C16 0
z_matrix O3  C14 1.36 C15 120 C16 180
z_matrix C8  O3  1.38 C14 120 C15 180
z_matrix C9  C8  1.38 O3  120 C14 180
z_matrix C10 C9  1.42 C8  120 O3  0
z_matrix C11 C10 1.38 C9  126 C8  0
z_matrix C12 C11 1.38 C10 108 C9  180
z_matrix C13 C12 1.38 C11 108 C10 0
z_matrix O6  C13 1.38 C12 108 C11 0
z_matrix O5  C9  1.38 C8  120 O3  180
z_matrix C7  C8  1.38 O3  120 C14 0
z_matrix O2  C7  1.20 C8  120 C9  180
z_matrix C6  C7  1.38 C8  120 C9  0
z_matrix C5  C6  1.38 C7  120 C8  180
z_matrix C4  C5  1.38 C6  120 C7  180
z_matrix C3  C4  1.38 C5  120 C6  0
z_matrix C2  C3  1.38 C4  120 C5  0
z_matrix C1  C2  1.38 C3  120 C4  0
z_matrix H2  C2  0.95 C3  120 C4  180
z_matrix H3  C3  0.95 C4  120 C5  180
z_matrix H4  C4  0.95 C5  120 C1  180
z_matrix H5  C5  0.95 C4  120 C3  180
z_matrix H11 C11 0.95 C12 126 C13 180
z_matrix H12 C12 0.95 C13 126 O6  180
z_matrix H13 C13 0.95 C12 126 C11 180
z_matrix H16 C16 0.95 C15 120 C17 180
z_matrix H17 C17 0.95 C18 120 C19 180
z_matrix H18 C18 0.95 C19 120 N1  180
z_matrix H19 C19 0.95 C18 120 C17 180

Rotate_about_points (172.82436(9), C9,   C10,   " C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points ( 68.33456(4), O3,   C8,    " C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points (350.53105(3), C14,  O3,    " C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C8 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points (126.48981(6), C15,  C14,   " O4 O3 C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C8 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")

	(RX, RY, RZ) = ( 77.2(1), -10.7(5), 216.7(2))
 	(TX, TY, TZ) = ( 0.4377(8), 0.0, 0.75 )

;

# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.0690
_pd_proc_ls_prof_wR_factor       0.0106
_pd_proc_ls_prof_wR_expected     0.0012
_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     28
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   3.0

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_inc        0.02


loop_
_pd_proc_wavelength
'1.540596 / 1.544493'

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# experimental 2th data and intensities and calculated intensities
loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total

4.00000 19802.00000 18905.17381
4.01958 19744.00000 18923.59676
4.03917 19733.00000 18944.58960
4.05875 19965.00000 18968.42804
4.07834 19813.00000 18995.42474
4.09792 19839.00000 19025.93510
4.11750 19798.00000 19060.36388
4.13709 19666.00000 19099.17301
4.15667 19942.00000 19142.89057
4.17626 19989.00000 19192.12110
4.19584 20166.00000 19247.55740
4.21542 19781.00000 19309.99359
4.23501 20178.00000 19380.33956
4.25459 20062.00000 19459.63608
4.27418 20662.00000 19549.06987
4.29376 20628.00000 19649.98697
4.31334 20721.00000 19763.90258
4.33293 21006.00000 19892.50486
4.35251 21458.00000 20037.64913
4.37210 21380.00000 20201.33589
4.39168 21784.00000 20385.65113
4.41126 21836.00000 20592.67755
4.43085 22132.00000 20824.39045
4.45043 22595.00000 21082.53061
4.47002 22877.00000 21368.46232
4.48960 23223.00000 21683.03587
4.50918 23420.00000 22026.39409
4.52877 23831.00000 22397.55163
4.54835 24195.00000 22793.63700
4.56794 24754.00000 23209.38074
4.58752 24882.00000 23638.87156
4.60710 25056.00000 24074.24833
4.62669 25162.00000 24504.29132
4.64627 25686.00000 24914.27204
4.66586 26072.00000 25286.08420
4.68544 26125.00000 25598.87488
4.70502 26263.00000 25830.96080
4.72461 26296.00000 25962.03591
4.74419 26202.00000 25976.49530
4.76378 25823.00000 25866.77148
4.78336 25816.00000 25635.63832
4.80294 25074.00000 25296.54768
4.82253 24332.00000 24871.65083
4.84211 23882.00000 24388.04334
4.86170 23051.00000 23873.43159
4.88128 22235.00000 23352.47990
4.90086 21517.00000 22844.60370
4.92045 21114.00000 22363.30086
4.94003 20387.00000 21916.63178
4.95962 19910.00000 21508.30317
4.97920 19735.00000 21138.89933
4.99878 19657.00000 20806.98505
5.01837 19275.00000 20509.96625
5.03795 19021.00000 20244.69856
5.05754 18719.00000 20007.88574
5.07712 18641.00000 19796.32118
5.09670 18589.00000 19607.02151
5.11629 18086.00000 19437.28789
5.13587 18187.00000 19284.71362
5.15546 17886.00000 19147.14311
5.17504 17937.00000 19022.64746
5.19462 17655.00000 18909.64391
5.21421 17638.00000 18806.76443
5.23379 17779.00000 18712.81294
5.25338 17723.00000 18626.79445
5.27296 17611.00000 18547.97396
5.29254 17602.00000 18475.84650
5.31213 17438.00000 18409.99061
5.33171 17432.00000 18350.17584
5.35130 17412.00000 18296.63614
5.37088 17307.00000 18250.30534
5.39046 17704.00000 18211.81957
5.41005 17635.00000 18177.55085
5.42963 17388.00000 18139.20810
5.44922 17447.00000 18100.26017
5.46880 17563.00000 18063.26449
5.48838 17445.00000 18027.31086
5.50797 17581.00000 17992.35253
5.52755 17370.00000 17958.87300
5.54714 17215.00000 17926.97812
5.56672 17080.00000 17896.56695
5.58630 17385.00000 17867.51874
5.60589 17233.00000 17839.72490
5.62547 17204.00000 17813.08774
5.64506 16990.00000 17787.51925
5.66464 17171.00000 17762.93997
5.68422 17458.00000 17739.27807
5.70381 17209.00000 17716.46851
5.72339 17287.00000 17694.45230
5.74298 17069.00000 17673.17584
5.76256 17079.00000 17652.59043
5.78214 17075.00000 17632.65168
5.80173 17067.00000 17613.31915
5.82131 16908.00000 17594.55592
5.84090 17232.00000 17576.32825
5.86048 17111.00000 17558.60530
5.88006 17251.00000 17541.35884
5.89965 17144.00000 17524.56303
5.91923 17474.00000 17508.19418
5.93882 17136.00000 17492.23057
5.95840 17286.00000 17476.65230
5.97798 17059.00000 17461.44111
5.99757 17171.00000 17446.58025
6.01715 17042.00000 17432.05438
6.03674 16941.00000 17417.84945
6.05632 16863.00000 17403.95256
6.07590 16611.00000 17390.35196
6.09549 16967.00000 17377.03690
6.11507 16819.00000 17363.99758
6.13466 16952.00000 17351.22511
6.15424 16947.00000 17338.71141
6.17382 16877.00000 17326.44916
6.19341 16757.00000 17314.43428
6.21299 16998.00000 17302.68645
6.23258 16710.00000 17291.27501
6.25216 16538.00000 17280.22742
6.27174 16980.00000 17269.31674
6.29133 16813.00000 17258.46935
6.31091 16901.00000 17247.82331
6.33050 16736.00000 17237.39472
6.35008 16984.00000 17227.18200
6.36966 16884.00000 17217.18414
6.38925 16925.00000 17207.40064
6.40883 16788.00000 17197.83159
6.42842 16826.00000 17188.47762
6.44800 16700.00000 17179.33993
6.46758 16770.00000 17170.42028
6.48717 16683.00000 17161.72105
6.50675 16864.00000 17153.24521
6.52634 16584.00000 17144.99635
6.54592 16672.00000 17136.97877
6.56550 17063.00000 17129.19738
6.58509 16731.00000 17121.65845
6.60467 16947.00000 17114.37767
6.62426 16780.00000 17107.41375
6.64384 16570.00000 17100.93935
6.66342 16798.00000 17095.22472
6.68301 16848.00000 17090.51743
6.70259 16641.00000 17087.17252
6.72218 16724.00000 17085.93145
6.74176 16715.00000 17088.15713
6.76134 16686.00000 17094.83498
6.78093 16673.00000 17102.59787
6.80051 16660.00000 17103.31819
6.82010 16832.00000 17100.60289
6.83968 16733.00000 17097.72708
6.85926 16440.00000 17095.27979
6.87885 16714.00000 17093.33431
6.89843 16731.00000 17091.91721
6.91802 16733.00000 17090.99651
6.93760 16991.00000 17090.64559
6.95718 16543.00000 17090.91546
6.97677 16588.00000 17091.85325
6.99635 16605.00000 17093.51207
7.01594 16623.00000 17095.95651
7.03552 16753.00000 17099.26418
7.05510 16587.00000 17103.50512
7.07469 16532.00000 17108.71538
7.09427 16664.00000 17115.01457
7.11386 16723.00000 17122.52074
7.13344 16678.00000 17131.32549
7.15302 16855.00000 17141.56172
7.17261 16751.00000 17153.41318
7.19219 16586.00000 17167.08150
7.21178 16754.00000 17182.79373
7.23136 16659.00000 17200.71856
7.25094 16771.00000 17221.04008
7.27053 16647.00000 17244.33623
7.29011 16721.00000 17270.95750
7.30970 16675.00000 17300.70810
7.32928 16724.00000 17334.40628
7.34886 16904.00000 17372.72130
7.36845 16638.00000 17416.35135
7.38803 17000.00000 17466.12621
7.40762 16999.00000 17523.04467
7.42720 17142.00000 17588.31672
7.44678 17173.00000 17663.41829
7.46637 17106.00000 17750.16240
7.48595 17285.00000 17850.79248
7.50554 17487.00000 17968.10499
7.52512 17550.00000 18105.61063
7.54470 17602.00000 18267.74558
7.56429 17742.00000 18460.14502
7.58387 18291.00000 18689.98831
7.60346 18387.00000 18966.40591
7.62304 18805.00000 19300.88440
7.64262 19359.00000 19707.53095
7.66221 19695.00000 20203.06845
7.68179 20157.00000 20806.21303
7.70138 21322.00000 21535.58400
7.72096 21670.00000 22406.96972
7.74054 22851.00000 23429.88053
7.76013 23904.00000 24602.09420
7.77971 24975.00000 25903.00351
7.79930 26488.00000 27284.40656
7.81888 27890.00000 28659.19459
7.83846 29385.00000 29893.13736
7.85805 30563.00000 30811.51334
7.87763 32099.00000 31234.23376
7.89722 32650.00000 31039.64858
7.91680 33145.00000 30227.94590
7.93638 32547.00000 28936.77529
7.95597 31012.00000 27388.51865
7.97555 28974.00000 25804.29707
7.99514 26854.00000 24340.12892
8.01472 25142.00000 23072.01023
8.03430 23885.00000 22015.23717
8.05389 22747.00000 21152.00369
8.07347 21278.00000 20452.23462
8.09306 20849.00000 19884.98150
8.11264 20159.00000 19423.12695
8.13222 19846.00000 19044.56109
8.15181 19369.00000 18731.86344
8.17139 19045.00000 18471.51151
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102.99712 10846.00000 10716.28703
103.01670 10814.00000 10715.98050
103.03629 10744.00000 10715.70087
103.05587 10830.00000 10715.44413
103.07546 10827.00000 10715.20655
103.09504 10737.00000 10714.99538
103.11462 10772.00000 10714.80529
103.13421 10858.00000 10714.63369
103.15379 10805.00000 10714.47047
103.17338 10723.00000 10714.32816
103.19296 10814.00000 10714.20394
103.21254 10792.00000 10714.09163
103.23213 10849.00000 10713.97910
103.25171 10725.00000 10713.88069
103.27130 11081.00000 10713.78823
103.29088 10894.00000 10713.69498
103.31046 10886.00000 10713.59533
103.33005 10663.00000 10713.48194
103.34963 10657.00000 10713.35493
103.36922 10680.00000 10713.20472
103.38880 10781.00000 10713.02334
103.40838 10725.00000 10712.80231
103.42797 10989.00000 10712.53376
103.44755 10797.00000 10712.20974
103.46714 10703.00000 10711.82544
103.48672 10715.00000 10711.37710
103.50630 10839.00000 10710.86507
103.52589 10839.00000 10710.28320
103.54547 10662.00000 10709.63056
103.56506 10703.00000 10708.94190
103.58464 10689.00000 10708.20897
103.60422 10676.00000 10707.43742
103.62381 10619.00000 10706.63338
103.64339 10804.00000 10705.81219
103.66298 10721.00000 10704.98433
103.68256 10662.00000 10704.14129
103.70214 10878.00000 10703.30472
103.72173 10732.00000 10702.47045
103.74131 10685.00000 10701.63097
103.76090 10702.00000 10700.78096
103.78048 10896.00000 10699.91241
103.80006 10718.00000 10699.01229
103.81965 10687.00000 10698.08860
103.83923 10776.00000 10697.11484
103.85882 10907.00000 10696.06969
103.87840 10874.00000 10694.99070
103.89798 10602.00000 10693.86794
103.91757 10683.00000 10692.71244
103.93715 10753.00000 10691.54669
103.95674 10983.00000 10690.38734
103.97632 10696.00000 10689.24889
103.99590 10895.00000 10688.13633
104.01549 10882.00000 10687.05266
104.03507 10829.00000 10686.00210
104.05466 10648.00000 10684.99852
104.07424 10586.00000 10684.04984
104.09382 10951.00000 10683.17526
104.11341 10860.00000 10682.39005
104.13299 10648.00000 10681.69901
104.15258 10730.00000 10681.08596
104.17216 10825.00000 10680.53833
104.19174 10979.00000 10679.99941
104.21133 10612.00000 10679.40797
104.23091 10482.00000 10678.70247
104.25050 10627.00000 10677.83774
104.27008 10649.00000 10676.82092
104.28966 10610.00000 10675.68049
104.30925 10711.00000 10674.47196
104.32883 10793.00000 10673.26208
104.34842 10657.00000 10672.10488
104.36800 10760.00000 10671.05022
104.38758 10811.00000 10670.11175
104.40717 10824.00000 10669.30862
104.42675 10717.00000 10668.63958
104.44634 10819.00000 10668.10509
104.46592 10831.00000 10667.70761
104.48550 10649.00000 10667.44175
104.50509 10910.00000 10667.29626
104.52467 10634.00000 10667.26145
104.54426 10924.00000 10667.31581
104.56384 10718.00000 10667.43736
104.58342 10668.00000 10667.58307
104.60301 10617.00000 10667.71320
104.62259 10822.00000 10667.79831
104.64218 10814.00000 10667.82298
104.66176 10550.00000 10667.78491
104.68134 10771.00000 10667.69944
104.70093 10654.00000 10667.58851
104.72051 10613.00000 10667.46143
104.74010 10823.00000 10667.31640
104.75968 10840.00000 10667.15285
104.77926 10588.00000 10666.95913
104.79885 10574.00000 10666.69222
104.81843 10635.00000 10666.33051
104.83802 10589.00000 10665.82471
104.85760 10698.00000 10665.13269
104.87718 10536.00000 10664.22740
104.89677 10748.00000 10663.09649
104.91635 10783.00000 10661.74883
104.93594 10675.00000 10660.19887
104.95552 10917.00000 10658.47114
104.97510 10625.00000 10656.59107
104.99469 10762.00000 10654.58357


#==============================================================================

# 7. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Ni Ni 4 0 0.5054(11) 0.25 1 1.23(22)
Cl2 Cl 8 0.5 0.85042(66) 0 1 1.23(22)
N1 N 8 0.43773 8.714833e-032 0.75 1 1.23(22)
O4 O 8 0.3317013 0.1872755 0.7755987 1 1.23(22)
O3 O 8 0.3703099 0.2466532 0.9934792 1 1.23(22)
O6 O 8 0.4272175 0.357628 0.9068314 1 1.23(22)
O5 O 8 0.3501647 0.5514329 0.9943779 1 1.23(22)
O2 O 8 0.3025313 0.258626 1.105292 1 1.23(22)
C16 C 8 0.4175413 0.09153988 0.7857514 1 1.23(22)
C15 C 8 0.3815636 0.07638606 0.8222882 1 1.23(22)
C17 C 8 0.3674703 -0.03257979 0.8208964 1 1.23(22)
C18 C 8 0.3897828 -0.1230814 0.7830101 1 1.23(22)
C19 C 8 0.4255108 -0.1018676 0.7476665 1 1.23(22)
C14 C 8 0.3596411 0.1721266 0.8605519 1 1.23(22)
C8 C 8 0.3519375 0.3480236 1.013255 1 1.23(22)
C9 C 8 0.3685371 0.4500624 0.9746026 1 1.23(22)
C10 C 8 0.4045226 0.4507501 0.9144819 1 1.23(22)
C11 C 8 0.4229396 0.5446578 0.8534472 1 1.23(22)
C12 C 8 0.4570168 0.5095738 0.8080751 1 1.23(22)
C13 C 8 0.4596607 0.3939831 0.8410684 1 1.23(22)
C7 C 8 0.3169657 0.3473554 1.071682 1 1.23(22)
C6 C 8 0.2985933 0.4487258 1.091457 1 1.23(22)
C5 C 8 0.2636215 0.4480575 1.149884 1 1.23(22)
C4 C 8 0.2452492 0.549428 1.169659 1 1.23(22)
C3 C 8 0.2618487 0.6514668 1.131008 1 1.23(22)
C2 C 8 0.2968205 0.6521351 1.07258 1 1.23(22)
C1 C 8 0.3151929 0.5507646 1.052805 1 1.23(22)
H2 H 8 0.3082478 0.7223792 1.045972 1 1.23(22)
H3 H 8 0.2492011 0.7212508 1.144621 1 1.23(22)
H4 H 8 0.2211743 0.548968 1.209881 1 1.23(22)
H5 H 8 0.2521943 0.3778135 1.176492 1 1.23(22)
H11 H 8 0.4137691 0.6201944 0.8442752 1 1.23(22)
H12 H 8 0.475424 0.5567181 0.7621849 1 1.23(22)
H13 H 8 0.4802075 0.3475832 0.8218787 1 1.23(22)
H16 H 8 0.4276421 0.1660237 0.7861982 1 1.23(22)
H17 H 8 0.3428101 -0.0457968 0.8455084 1 1.23(22)
H18 H 8 0.3808874 -0.1990832 0.7810303 1 1.23(22)
H19 H 8 0.4412108 -0.1632658 0.7213562 1 1.23(22)
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2113997'
loop_
_audit_author_name
_audit_author_address
'Vania Denise Schwade'
;UFSM
Brazil
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H22 Cu N4 O10 S2'
_chemical_formula_sum            'C40 H22 Cu N4 O10 S2'
_chemical_formula_weight         846.27

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3791(15)
_cell_length_b                   10.523(3)
_cell_length_c                   20.406(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.199(11)
_cell_angle_gamma                90
_cell_volume                     1780.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      4.38
_cell_measurement_theta_max      72.07

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             862
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    2.555
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
SADABS (version 2014/5; Bruker, 2014) was used to perform the
multi-scan absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X ray tube'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100 diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18826
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.378
_diffrn_reflns_theta_max         72.064
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3494
_reflns_number_gt                2991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Crystal Impact Diamond v3.2k'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+0.8307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3494
_refine_ls_number_parameters     296
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.000000 0.500000 0.500000 0.04106(15) Uani 1 2 d S . P . .
S1 S 0.19538(10) 0.89359(8) 0.45004(5) 0.0829(3) Uani 1 1 d . . . . .
N1 N 0.21365(19) 0.42871(17) 0.47914(8) 0.0397(4) Uani 1 1 d . . . . .
C1 C 0.8593(2) 0.62515(19) 0.20192(9) 0.0388(4) Uani 1 1 d . . . . .
N2 N 0.0884(2) 0.67160(19) 0.50240(10) 0.0502(4) Uani 1 1 d . . . . .
O1 O 0.9044(2) 0.54804(18) 0.37578(7) 0.0575(4) Uani 1 1 d . . . . .
C2 C 0.9353(3) 0.6817(2) 0.15310(10) 0.0481(5) Uani 1 1 d . . . . .
H2 H 0.883279 0.687875 0.109796 0.058 Uiso 1 1 calc R U . . .
O2 O 0.60583(18) 0.44431(15) 0.33409(7) 0.0478(4) Uani 1 1 d . . . . .
C3 C 1.0887(3) 0.7284(2) 0.17013(12) 0.0523(5) Uani 1 1 d . . . . .
H3 H 1.141250 0.766266 0.137992 0.063 Uiso 1 1 calc R U . . .
C4 C 1.1663(3) 0.7195(2) 0.23477(12) 0.0530(5) Uani 1 1 d . . . . .
H4 H 1.270704 0.750331 0.245680 0.064 Uiso 1 1 calc R U . . .
O3 O 0.4767(2) 0.62465(16) 0.35346(8) 0.0552(4) Uani 1 1 d . . . . .
C5 C 1.0885(3) 0.6653(2) 0.28255(11) 0.0485(5) Uani 1 1 d . . . . .
H5 H 1.140138 0.661302 0.325982 0.058 Uiso 1 1 calc R U . . .
O4 O 0.70606(17) 0.58000(15) 0.18172(7) 0.0452(3) Uani 1 1 d . . . . .
C6 C 0.9333(2) 0.61604(18) 0.26699(9) 0.0383(4) Uani 1 1 d . . . . .
C7 C 0.8471(3) 0.5572(2) 0.31685(10) 0.0416(4) Uani 1 1 d . . . . .
C8 C 0.6897(2) 0.51036(19) 0.29058(10) 0.0404(4) Uani 1 1 d . . . . .
C9 C 0.6245(2) 0.5221(2) 0.22624(10) 0.0410(4) Uani 1 1 d . . . . .
C10 C 0.4684(3) 0.4798(2) 0.19516(12) 0.0471(5) Uani 0.371(13) 1 d . U P A 1
O5 O 0.402(2) 0.4980(19) 0.1328(7) 0.057(3) Uani 0.371(13) 1 d . U P A 1
C11 C 0.369(2) 0.431(2) 0.2440(6) 0.057(3) Uani 0.371(13) 1 d . U P A 1
H11 H 0.390849 0.420808 0.289653 0.068 Uiso 0.371(13) 1 calc R U P A 1
C12 C 0.2302(18) 0.4037(15) 0.1985(7) 0.059(3) Uani 0.371(13) 1 d . U P A 1
H12 H 0.137830 0.368341 0.211333 0.071 Uiso 0.371(13) 1 calc R U P A 1
C13 C 0.2407(17) 0.4316(17) 0.1382(7) 0.062(4) Uani 0.371(13) 1 d . U P A 1
H13 H 0.161692 0.414101 0.102481 0.074 Uiso 0.371(13) 1 calc R U P A 1
C10B C 0.4684(3) 0.4798(2) 0.19516(12) 0.0471(5) Uani 0.629(13) 1 d . . P A 2
O5B O 0.3580(10) 0.4160(8) 0.2217(3) 0.069(2) Uani 0.629(13) 1 d . U P A 2
C11B C 0.2237(10) 0.3988(10) 0.1680(6) 0.068(3) Uani 0.629(13) 1 d . U P A 2
H11B H 0.130306 0.352456 0.170574 0.082 Uiso 0.629(13) 1 calc R U P A 2
C12B C 0.2575(11) 0.4595(10) 0.1157(4) 0.0594(19) Uani 0.629(13) 1 d . U P A 2
H12B H 0.190068 0.466963 0.075574 0.071 Uiso 0.629(13) 1 calc R U P A 2
C13B C 0.414(2) 0.5116(19) 0.1306(8) 0.070(4) Uani 0.629(13) 1 d . U P A 2
H13B H 0.468609 0.558360 0.102238 0.084 Uiso 0.629(13) 1 calc R U P A 2
C14 C 0.5030(2) 0.5153(2) 0.36488(10) 0.0397(4) Uani 1 1 d . . . . .
C15 C 0.4275(2) 0.4379(2) 0.41334(9) 0.0377(4) Uani 1 1 d . . . . .
C16 C 0.2916(2) 0.4878(2) 0.43501(9) 0.0399(4) Uani 1 1 d . . . . .
H16 H 0.252625 0.565691 0.418195 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4880(2) 0.3228(2) 0.43896(11) 0.0458(5) Uani 1 1 d . . . . .
H17 H 0.577471 0.285766 0.424423 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4117(3) 0.2647(2) 0.48678(11) 0.0503(5) Uani 1 1 d . . . . .
H18 H 0.451807 0.189184 0.506342 0.060 Uiso 1 1 calc R U . . .
C19 C 0.2757(2) 0.3197(2) 0.50511(10) 0.0448(5) Uani 1 1 d . . . . .
H19 H 0.224727 0.279239 0.536952 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1312(2) 0.7655(2) 0.48093(10) 0.0454(5) 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 N2 1.950(2) 3_566 ?
Cu1 N2 1.950(2) . ?
Cu1 N1 2.0411(16) . ?
Cu1 N1 2.0412(16) 3_566 ?
S1 C20 1.613(3) . ?
N1 C19 1.338(3) . ?
N1 C16 1.338(2) . ?
C1 O4 1.376(2) . ?
C1 C6 1.387(3) . ?
C1 C2 1.391(3) . ?
N2 C20 1.158(3) . ?
O1 C7 1.233(3) . ?
C2 C3 1.374(3) . ?
C2 H2 0.9300 . ?
O2 C14 1.360(2) . ?
O2 C8 1.394(2) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9300 . ?
O3 C14 1.189(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9300 . ?
O4 C9 1.357(2) . ?
C6 C7 1.466(3) . ?
C7 C8 1.438(3) . ?
C8 C9 1.354(3) . ?
C9 C10B 1.441(3) . ?
C9 C10 1.441(3) . ?
C10 O5 1.327(16) . ?
C10 C11 1.480(18) . ?
O5 C13 1.54(2) . ?
C11 C12 1.409(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.280(17) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C10B O5B 1.320(7) . ?
C10B C13B 1.374(17) . ?
O5B C11B 1.467(10) . ?
C11B C12B 1.308(9) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.41(2) . ?
C12B H12B 0.9300 . ?
C13B H13B 0.9300 . ?
C14 C15 1.490(3) . ?
C15 C16 1.382(3) . ?
C15 C17 1.386(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

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
N2 Cu1 N2 180.00(4) 3_566 . ?
N2 Cu1 N1 89.75(8) 3_566 . ?
N2 Cu1 N1 90.25(8) . . ?
N2 Cu1 N1 90.25(8) 3_566 3_566 ?
N2 Cu1 N1 89.75(8) . 3_566 ?
N1 Cu1 N1 180.0 . 3_566 ?
C19 N1 C16 117.74(17) . . ?
C19 N1 Cu1 122.38(13) . . ?
C16 N1 Cu1 119.76(14) . . ?
O4 C1 C6 122.28(17) . . ?
O4 C1 C2 115.87(18) . . ?
C6 C1 C2 121.84(19) . . ?
C20 N2 Cu1 156.56(18) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C14 O2 C8 115.51(16) . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C9 O4 C1 119.47(16) . . ?
C1 C6 C5 117.91(18) . . ?
C1 C6 C7 119.75(18) . . ?
C5 C6 C7 122.34(18) . . ?
O1 C7 C8 123.06(19) . . ?
O1 C7 C6 123.2(2) . . ?
C8 C7 C6 113.73(17) . . ?
C9 C8 O2 119.56(19) . . ?
C9 C8 C7 123.48(18) . . ?
O2 C8 C7 116.88(18) . . ?
C8 C9 O4 121.25(19) . . ?
C8 C9 C10B 127.86(19) . . ?
O4 C9 C10B 110.89(18) . . ?
C8 C9 C10 127.86(19) . . ?
O4 C9 C10 110.89(18) . . ?
O5 C10 C9 127.3(9) . . ?
O5 C10 C11 119.8(11) . . ?
C9 C10 C11 112.0(6) . . ?
C10 O5 C13 96.8(12) . . ?
C12 C11 C10 96.8(10) . . ?
C12 C11 H11 131.6 . . ?
C10 C11 H11 131.6 . . ?
C13 C12 C11 115.1(13) . . ?
C13 C12 H12 122.5 . . ?
C11 C12 H12 122.5 . . ?
C12 C13 O5 110.7(12) . . ?
C12 C13 H13 124.7 . . ?
O5 C13 H13 124.7 . . ?
O5B C10B C13B 111.1(9) . . ?
O5B C10B C9 128.4(4) . . ?
C13B C10B C9 120.3(9) . . ?
C10B O5B C11B 105.3(5) . . ?
C12B C11B O5B 108.5(7) . . ?
C12B C11B H11B 125.8 . . ?
O5B C11B H11B 125.8 . . ?
C11B C12B C13B 108.5(10) . . ?
C11B C12B H12B 125.8 . . ?
C13B C12B H12B 125.8 . . ?
C10B C13B C12B 106.5(13) . . ?
C10B C13B H13B 126.8 . . ?
C12B C13B H13B 126.8 . . ?
O3 C14 O2 123.58(18) . . ?
O3 C14 C15 125.08(19) . . ?
O2 C14 C15 111.34(17) . . ?
C16 C15 C17 119.01(18) . . ?
C16 C15 C14 116.88(18) . . ?
C17 C15 C14 124.07(18) . . ?
N1 C16 C15 122.83(19) . . ?
N1 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C18 C17 C15 118.10(19) . . ?
C18 C17 H17 120.9 . . ?
C15 C17 H17 120.9 . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N1 C19 C18 122.90(19) . . ?
N1 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N2 C20 S1 178.1(2) . . ?

_refine_diff_density_max         0.542
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_[MC_MnCl2]
_database_code_depnum_ccdc_archive 'CCDC 2072818'
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_iucr_compatibility_tag          ?

#==============================================================================

#data_Compound

_chemical_name_systematic        
;

;
_chemical_name_common            MC_MnCl2
_chemical_formula_moiety         'C38 H22 O10 Cl2 Mn'
_chemical_formula_structural     'C38 H22 O10 Cl2 Mn'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C38 H22 O10 Cl2 Mn'
_chemical_formula_weight         792.06
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
_atom_type_scat_source

C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
Cl Cl 'International Tables for Crystallography (Vol. IV)'
Mn Mn 'International Tables for Crystallography (Vol. IV)'

#==============================================================================

# 4. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           ?

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'

_cell_length_a                   37.3656(20)
_cell_length_b                   11.67889(75)
_cell_length_c                   7.48101(64)
_cell_angle_alpha                90
_cell_angle_beta                 90.8802(90)
_cell_angle_gamma                90
_cell_volume                     3264.24(39)

_symmetry_space_group_name_H-M   P21/c


_cell_formula_units_Z            8
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6125(2)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              7.4(2) # perpendicular to 
# equatorial plane

_pd_spec_size_equat              1.0 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.10 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
packed powder flat plate
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  'brown      ' # use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    53.96
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================

# 5. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            Cu
_diffrn_source_type              'X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_detector_type            'Lynxeye linear PSD'
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
_diffrn_radiation_type
X-rays
_diffrn_radiation_wavelength     ' 1.540596 and 1.544493 '
_diffrn_radiation_monochromator  'Ni filter'


# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5051
_pd_meas_2theta_range_min        4
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_inc        0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_molecular_graphics    
'SCHAKAL, E.Keller, Chemie uns. Zeit 1980,14,56'
_computing_publication_material  'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'

#==============================================================================

# 6. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; The use of a rigid body description for the three portions of the molecule 
 does not allow the derivation of statistically  
 meaningful s.u.'s for their atoms.
  
  S.u.'s are available only for the position of the center of mass (X, Y, Z)
  and for the rotational angles (RX, RY, RZ) 
  and torsion angles of the rigid body.


'Metal ion position (special position)
Mn  x 0.0 y 0.5 z 0.25

'Chlorine ion position
Cl x 0.50 y @  0.865(1) z 0.0

rigid 			'Rigid body of MC

z_matrix N1
z_matrix C16 N1 1.34
z_matrix C15 C16 1.38 N1 119
z_matrix C17 C15 1.38 C16 119 N1 0
z_matrix C18 C17 1.38 C15 119 C16 0
z_matrix C19 C18 1.38 C17 119 C15 0
z_matrix C14 C15 1.42 C16 120 N1  180
z_matrix O4  C14 1.20 C15 120 C16 0
z_matrix O3  C14 1.36 C15 120 C16 180
z_matrix C8  O3  1.38 C14 120 C15 180
z_matrix C9  C8  1.38 O3  120 C14 180
z_matrix C10 C9  1.42 C8  120 O3  0
z_matrix C11 C10 1.38 C9  126 C8  0
z_matrix C12 C11 1.38 C10 108 C9  180
z_matrix C13 C12 1.38 C11 108 C10 0
z_matrix O6  C13 1.38 C12 108 C11 0
z_matrix O5  C9  1.38 C8  120 O3  180
z_matrix C7  C8  1.38 O3  120 C14 0
z_matrix O2  C7  1.20 C8  120 C9  180
z_matrix C6  C7  1.38 C8  120 C9  0
z_matrix C5  C6  1.38 C7  120 C8  180
z_matrix C4  C5  1.38 C6  120 C7  180
z_matrix C3  C4  1.38 C5  120 C6  0
z_matrix C2  C3  1.38 C4  120 C5  0
z_matrix C1  C2  1.38 C3  120 C4  0
z_matrix H2  C2  0.95 C3  120 C4  180
z_matrix H3  C3  0.95 C4  120 C5  180
z_matrix H4  C4  0.95 C5  120 C1  180
z_matrix H5  C5  0.95 C4  120 C3  180
z_matrix H11 C11 0.95 C12 126 C13 180
z_matrix H12 C12 0.95 C13 126 O6  180
z_matrix H13 C13 0.95 C12 126 C11 180
z_matrix H16 C16 0.95 C15 120 C17 180
z_matrix H17 C17 0.95 C18 120 C19 180
z_matrix H18 C18 0.95 C19 120 N1  180
z_matrix H19 C19 0.95 C18 120 C17 180

Rotate_about_points ( 163.84238(1), C9,   C10,   " C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points (  47.87557(1), O3,   C8,    " C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points ( 359.86989(6), C14,  O3,    " C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C8 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points ( 135.12587(9), C15,  C14,   " O4 O3 C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C8 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")

	(RX, RY, RZ) = ( 79.4(2), -15.8(5), 215.3(2))
 	(TX, TY, TZ) = ( 0.4343(3), 0.0, 0.75 )


;

# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.0690
_pd_proc_ls_prof_wR_factor       0.0106
_pd_proc_ls_prof_wR_expected     0.0012
_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     28
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   3.0

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_inc        0.02


loop_
_pd_proc_wavelength
'1.540596 / 1.544493'

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# experimental 2th data and intensities and calculated intensities
loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total

4.00000 14522.00000 14012.66954
4.01958 14362.00000 14001.38146
4.03917 14596.00000 13990.53111
4.05875 14168.00000 13980.29933
4.07834 14286.00000 13970.94640
4.09792 14204.00000 13962.60076
4.11750 14030.00000 13954.75666
4.13709 14138.00000 13946.22215
4.15667 14275.00000 13937.51563
4.17626 14143.00000 13929.25517
4.19584 14097.00000 13921.76029
4.21542 14033.00000 13915.22481
4.23501 13895.00000 13909.88330
4.25459 14174.00000 13906.05990
4.27418 14008.00000 13904.22216
4.29376 14229.00000 13905.08363
4.31334 13969.00000 13909.82262
4.33293 14209.00000 13920.57523
4.35251 14260.00000 13941.37931
4.37210 14262.00000 13979.20798
4.39168 14197.00000 14043.40453
4.41126 14282.00000 14141.39767
4.43085 14248.00000 14273.74684
4.45043 14801.00000 14437.11433
4.47002 14847.00000 14629.65837
4.48960 14556.00000 14852.81593
4.50918 15085.00000 15110.98323
4.52877 15384.00000 15411.30847
4.54835 15863.00000 15764.23021
4.56794 16088.00000 16184.84123
4.58752 16540.00000 16695.38524
4.60710 17147.00000 17329.54186
4.62669 17906.00000 18138.72280
4.64627 18796.00000 19193.25234
4.66586 19760.00000 20538.74881
4.68544 21120.00000 22027.68851
4.70502 23243.00000 23057.92561
4.72461 24864.00000 22638.74930
4.74419 24432.00000 20443.49455
4.76378 20787.00000 17827.17532
4.78336 16759.00000 15976.48942
4.80294 15213.00000 14958.98127
4.82253 14213.00000 14428.48045
4.84211 14046.00000 14128.92716
4.86170 13746.00000 13941.11507
4.88128 13598.00000 13812.98840
4.90086 13325.00000 13719.79608
4.92045 13435.00000 13648.53669
4.94003 13666.00000 13591.80794
4.95962 13388.00000 13545.12210
4.97920 13383.00000 13505.61927
4.99878 13373.00000 13471.40110
5.01837 13515.00000 13441.16308
5.03795 13273.00000 13413.98018
5.05754 13383.00000 13389.17870
5.07712 13173.00000 13366.26204
5.09670 13163.00000 13344.85800
5.11629 13351.00000 13324.68199
5.13587 13268.00000 13305.51235
5.15546 13151.00000 13287.17365
5.17504 13036.00000 13269.52472
5.19462 13048.00000 13252.44985
5.21421 13325.00000 13235.85148
5.23379 12939.00000 13219.64332
5.25338 13264.00000 13203.74255
5.27296 12969.00000 13188.06200
5.29254 13035.00000 13172.49783
5.31213 13089.00000 13156.88987
5.33171 13183.00000 13141.03082
5.35130 13061.00000 13124.87484
5.37088 12769.00000 13108.99929
5.39046 12999.00000 13094.57925
5.41005 13094.00000 13081.02795
5.42963 12869.00000 13067.74511
5.44922 12834.00000 13054.50729
5.46880 12820.00000 13041.26879
5.48838 12822.00000 13027.99346
5.50797 12814.00000 13014.61743
5.52755 12869.00000 13001.01000
5.54714 12999.00000 12986.98525
5.56672 12705.00000 12972.51552
5.58630 12721.00000 12958.20453
5.60589 12827.00000 12945.27179
5.62547 12819.00000 12933.16317
5.64506 12852.00000 12921.29894
5.66464 12785.00000 12909.47453
5.68422 12661.00000 12897.66499
5.70381 12702.00000 12885.88026
5.72339 12775.00000 12874.11515
5.74298 12758.00000 12862.36962
5.76256 12392.00000 12850.64364
5.78214 12725.00000 12838.93719
5.80173 12517.00000 12827.25022
5.82131 12742.00000 12815.58272
5.84090 12530.00000 12803.93465
5.86048 12415.00000 12792.30599
5.88006 12551.00000 12780.69669
5.89965 12453.00000 12769.10674
5.91923 12422.00000 12757.53610
5.93882 12646.00000 12745.98475
5.95840 12593.00000 12734.45265
5.97798 12394.00000 12722.93977
5.99757 12266.00000 12711.44609
6.01715 12196.00000 12699.97157
6.03674 12365.00000 12688.51618
6.05632 12521.00000 12677.07990
6.07590 12460.00000 12665.66270
6.09549 12182.00000 12654.26455
6.11507 12341.00000 12642.88541
6.13466 12297.00000 12631.52525
6.15424 12294.00000 12620.18406
6.17382 12252.00000 12608.86179
6.19341 12082.00000 12597.55843
6.21299 12208.00000 12586.27393
6.23258 12162.00000 12575.00828
6.25216 12122.00000 12563.76143
6.27174 12147.00000 12552.53337
6.29133 12018.00000 12541.32406
6.31091 12023.00000 12530.13348
6.33050 11983.00000 12518.96159
6.35008 12014.00000 12507.80836
6.36966 12225.00000 12496.67378
6.38925 12070.00000 12485.55780
6.40883 12143.00000 12474.46040
6.42842 11882.00000 12463.38155
6.44800 11967.00000 12452.32122
6.46758 12146.00000 12441.27939
6.48717 12182.00000 12430.25601
6.50675 11927.00000 12419.25108
6.52634 12059.00000 12408.26454
6.54592 11994.00000 12397.29639
6.56550 11897.00000 12386.34658
6.58509 11758.00000 12375.41510
6.60467 11931.00000 12364.50190
6.62426 11835.00000 12353.60701
6.64384 11781.00000 12342.73103
6.66342 11902.00000 12331.87694
6.68301 11914.00000 12321.05361
6.70259 11630.00000 12310.27747
6.72218 11662.00000 12299.56554
6.74176 11824.00000 12288.93264
6.76134 11697.00000 12278.39636
6.78093 11818.00000 12267.98310
6.80051 11871.00000 12257.74004
6.82010 11799.00000 12247.76275
6.83968 11982.00000 12238.20605
6.85926 11919.00000 12229.17275
6.87885 11857.00000 12220.40014
6.89843 11494.00000 12211.08159
6.91802 11817.00000 12201.08820
6.93760 11592.00000 12190.88311
6.95718 11675.00000 12180.68966
6.97677 11662.00000 12170.55190
6.99635 11739.00000 12160.48873
7.01594 11759.00000 12150.51994
7.03552 11804.00000 12140.66376
7.05510 11591.00000 12130.94176
7.07469 11677.00000 12121.38497
7.09427 11674.00000 12112.04586
7.11386 11425.00000 12103.02607
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102.01792 4340.00000 4370.13875
102.03750 4459.00000 4371.89576
102.05709 4341.00000 4373.91650
102.07667 4290.00000 4374.38986
102.09626 4409.00000 4371.99724
102.11584 4352.00000 4368.83841
102.13542 4428.00000 4366.42179
102.15501 4375.00000 4364.72436
102.17459 4318.00000 4363.61736
102.19418 4335.00000 4363.15419
102.21376 4430.00000 4363.35235
102.23334 4385.00000 4363.86840
102.25293 4402.00000 4364.01954
102.27251 4371.00000 4363.69637
102.29210 4265.00000 4363.49830
102.31168 4430.00000 4363.74632
102.33126 4382.00000 4364.32050
102.35085 4435.00000 4364.85281
102.37043 4409.00000 4365.16942
102.39002 4366.00000 4365.95615
102.40960 4438.00000 4368.39745
102.42918 4501.00000 4373.98479
102.44877 4446.00000 4380.84586
102.46835 4373.00000 4378.19130
102.48794 4286.00000 4367.76565
102.50752 4360.00000 4359.76092
102.52710 4352.00000 4355.42545
102.54669 4325.00000 4353.03809
102.56627 4400.00000 4351.69931
102.58586 4273.00000 4350.95768
102.60544 4398.00000 4350.40176
102.62502 4428.00000 4349.76895
102.64461 4268.00000 4349.20562
102.66419 4380.00000 4349.07963
102.68378 4375.00000 4349.09481
102.70336 4312.00000 4347.90936
102.72294 4381.00000 4346.67657
102.74253 4328.00000 4345.98525
102.76211 4457.00000 4346.08786
102.78170 4440.00000 4347.56275
102.80128 4447.00000 4350.60442
102.82086 4352.00000 4351.94091
102.84045 4383.00000 4349.06607
102.86003 4374.00000 4345.22707
102.87962 4375.00000 4342.87996
102.89920 4454.00000 4341.54376
102.91878 4450.00000 4340.46354
102.93837 4373.00000 4339.39948
102.95795 4513.00000 4338.46045
102.97754 4403.00000 4337.77925
102.99712 4445.00000 4337.40943
103.01670 4512.00000 4337.39774
103.03629 4323.00000 4337.77238
103.05587 4419.00000 4338.30294
103.07546 4486.00000 4339.23876
103.09504 4435.00000 4340.48943
103.11462 4290.00000 4340.03068
103.13421 4429.00000 4339.05948
103.15379 4390.00000 4338.35280
103.17338 4401.00000 4337.52795
103.19296 4342.00000 4336.10891
103.21254 4451.00000 4334.29577
103.23213 4432.00000 4332.60310
103.25171 4357.00000 4331.18158
103.27130 4347.00000 4329.95378
103.29088 4411.00000 4328.81280
103.31046 4436.00000 4327.78427
103.33005 4465.00000 4326.93340
103.34963 4321.00000 4326.28685
103.36922 4355.00000 4325.84805
103.38880 4370.00000 4325.64026
103.40838 4352.00000 4325.72757
103.42797 4256.00000 4326.21586
103.44755 4369.00000 4327.22179
103.46714 4356.00000 4328.38057
103.48672 4443.00000 4329.37224
103.50630 4417.00000 4330.43614
103.52589 4334.00000 4330.86764
103.54547 4351.00000 4329.71150
103.56506 4272.00000 4328.15711
103.58464 4376.00000 4326.95497
103.60422 4347.00000 4325.72874
103.62381 4504.00000 4324.29490
103.64339 4344.00000 4322.90298
103.66298 4292.00000 4321.70358
103.68256 4339.00000 4320.70859
103.70214 4357.00000 4319.73310
103.72173 4412.00000 4318.49319
103.74131 4428.00000 4317.35463
103.76090 4440.00000 4316.26767
103.78048 4422.00000 4315.24093
103.80006 4355.00000 4314.46378
103.81965 4343.00000 4314.05443
103.83923 4278.00000 4314.03863
103.85882 4359.00000 4314.36728
103.87840 4373.00000 4314.84561
103.89798 4396.00000 4315.06409
103.91757 4365.00000 4314.85868
103.93715 4384.00000 4314.63321
103.95674 4420.00000 4314.50938
103.97632 4337.00000 4314.43459
103.99590 4453.00000 4314.54358
104.01549 4382.00000 4315.07313
104.03507 4461.00000 4316.14154
104.05466 4404.00000 4317.50765
104.07424 4420.00000 4318.28819
104.09382 4295.00000 4317.48063
104.11341 4372.00000 4315.16307
104.13299 4354.00000 4312.24917
104.15258 4415.00000 4309.58739
104.17216 4266.00000 4307.50751
104.19174 4393.00000 4305.92906
104.21133 4406.00000 4304.61660
104.23091 4337.00000 4303.45895
104.25050 4463.00000 4302.49257
104.27008 4435.00000 4301.73649
104.28966 4322.00000 4301.15493
104.30925 4387.00000 4300.69057
104.32883 4308.00000 4300.29095
104.34842 4506.00000 4299.92977
104.36800 4412.00000 4299.62960
104.38758 4341.00000 4299.49237
104.40717 4469.00000 4299.60990
104.42675 4277.00000 4299.89256
104.44634 4374.00000 4299.98760
104.46592 4353.00000 4299.49339
104.48550 4431.00000 4298.36061
104.50509 4274.00000 4296.92973
104.52467 4243.00000 4295.54753
104.54426 4242.00000 4294.35458
104.56384 4284.00000 4293.33022
104.58342 4291.00000 4292.39787
104.60301 4344.00000 4291.52002
104.62259 4324.00000 4290.71455
104.64218 4253.00000 4290.00577
104.66176 4326.00000 4289.40320
104.68134 4312.00000 4288.92452
104.70093 4402.00000 4288.55585
104.72051 4376.00000 4288.18162
104.74010 4168.00000 4287.71398
104.75968 4219.00000 4287.16934
104.77926 4308.00000 4286.48848
104.79885 4303.00000 4285.96128
104.81843 4293.00000 4285.78734
104.83802 4361.00000 4286.06769
104.85760 4368.00000 4286.73242
104.87718 4373.00000 4286.91490
104.89677 4327.00000 4285.82663
104.91635 4369.00000 4284.65261
104.93594 4335.00000 4283.89353
104.95552 4430.00000 4283.36976
104.97510 4265.00000 4282.89160
104.99469 4241.00000 4282.33297



#==============================================================================

# 7. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Mn Mn 4 0 0.5 0.25 1 5.05(34)
Cl2 Cl 8 0.5 0.8648(12) 0 1 5.05(34)
N1 N 8 0.43433 -1.303373e-031 0.75 1 5.05(34)
O4 O 8 0.3295229 0.1909556 0.8118336 1 5.05(34)
O3 O 8 0.3742091 0.2731496 0.9624708 1 5.05(34)
O6 O 8 0.4296894 0.4023176 0.9013609 1 5.05(34)
O5 O 8 0.348534 0.5739839 0.9949918 1 5.05(34)
O2 O 8 0.3072205 0.2672452 1.083051 1 5.05(34)
C16 C 8 0.4153422 0.09520014 0.7802248 1 5.05(34)
C15 C 8 0.380378 0.0850476 0.8348666 1 5.05(34)
C17 C 8 0.3660306 -0.02283843 0.8567214 1 5.05(34)
C18 C 8 0.3870833 -0.1172943 0.8232703 1 5.05(34)
C19 C 8 0.4218438 -0.1009944 0.7689808 1 5.05(34)
C14 C 8 0.3597365 0.1847316 0.8677031 1 5.05(34)
C8 C 8 0.354173 0.3701199 0.9940749 1 5.05(34)
C9 C 8 0.3685701 0.4770137 0.9633877 1 5.05(34)
C10 C 8 0.4040015 0.4872248 0.8992908 1 5.05(34)
C11 C 8 0.4187923 0.5837979 0.8239929 1 5.05(34)
C12 C 8 0.4536214 0.5585761 0.7795263 1 5.05(34)
C13 C 8 0.4603562 0.4464151 0.8273424 1 5.05(34)
C7 C 8 0.3197397 0.3601963 1.056366 1 5.05(34)
C6 C 8 0.2997036 0.4571666 1.08797 1 5.05(34)
C5 C 8 0.2652703 0.447243 1.150262 1 5.05(34)
C4 C 8 0.2452342 0.5442133 1.181866 1 5.05(34)
C3 C 8 0.2596313 0.6511071 1.151178 1 5.05(34)
C2 C 8 0.2940646 0.6610306 1.088887 1 5.05(34)
C1 C 8 0.3141007 0.5640604 1.057283 1 5.05(34)
H2 H 8 0.3039756 0.7346169 1.067762 1 5.05(34)
H3 H 8 0.2458383 0.7178619 1.172935 1 5.05(34)
H4 H 8 0.2215301 0.5373818 1.224747 1 5.05(34)
H5 H 8 0.2553593 0.3736567 1.171387 1 5.05(34)
H11 H 8 0.4070579 0.6551201 0.8059382 1 5.05(34)
H12 H 8 0.4700733 0.6094871 0.7254862 1 5.05(34)
H13 H 8 0.4822584 0.4065576 0.8119984 1 5.05(34)
H16 H 8 0.4256023 0.1688792 0.7645771 1 5.05(34)
H17 H 8 0.3420472 -0.03265157 0.8941868 1 5.05(34)
H18 H 8 0.3779818 -0.1926763 0.8370962 1 5.05(34)
H19 H 8 0.4366716 -0.1651555 0.7454334 1 5.05(34)
####################################################################### 
# 
# 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_[MC_FeCl2]
_database_code_depnum_ccdc_archive 'CCDC 2072817'
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_iucr_compatibility_tag          ?

#==============================================================================

#data_Compound

_chemical_name_systematic        
;

;
_chemical_name_common            MC_FeCl2
_chemical_formula_moiety         'C38 H22 O10 Cl2 Fe'
_chemical_formula_structural     'C38 H22 O10 Cl2 Fe'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C38 H22 O10 Cl2 Fe'
_chemical_formula_weight         792.97
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
#   _atom_type_scat_dispersion_real
#   _atom_type_scat_dispersion_imag
_atom_type_scat_source

C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
Cl Cl 'International Tables for Crystallography (Vol. IV)'
Fe Fe 'International Tables for Crystallography (Vol. IV)'

#==============================================================================

# 4. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           ?

loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'

_cell_length_a                   37.1644(37)
_cell_length_b                   11.6814(10)
_cell_length_c                   7.4403(20)
_cell_angle_alpha                90
_cell_angle_beta                 91.232(31)
_cell_angle_gamma                90
_cell_volume                     3229.34(99)

_symmetry_space_group_name_H-M   P21/c


_cell_formula_units_Z            8
_cell_measurement_temperature    298

_pd_calibration_special_details  
; ?
;
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.6125(2)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              7.4(2) # perpendicular to 
# equatorial plane

_pd_spec_size_equat              1.0 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              0.10 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
packed powder flat plate
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     ?
_pd_char_colour                  'brown      ' # use ICDD colour descriptions



# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    30.06
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#==============================================================================

# 5. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            Cu
_diffrn_source_type              'X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_detector_type            'Lynxeye linear PSD'
_pd_meas_scan_method             step # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following six items are used for angular dispersive measurements only.

loop_
_diffrn_radiation_type
X-rays
_diffrn_radiation_wavelength     ' 1.540596 and 1.544493 '
_diffrn_radiation_monochromator  'Ni filter'


# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5051
_pd_meas_2theta_range_min        4
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_inc        0.02

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

# The following fields are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_data_reduction        ?
_computing_structure_solution    'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'
_computing_molecular_graphics    
'SCHAKAL, E.Keller, Chemie uns. Zeit 1980,14,56'
_computing_publication_material  'TOPAS, Bruker AXS 2009, Karlsruhe, Germany'

#==============================================================================

# 6. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; The use of a rigid body description for the three portions of the molecule 
 does not allow the derivation of statistically  
 meaningful s.u.'s for their atoms.
  
  S.u.'s are available only for the position of the center of mass (X, Y, Z)
  and for the rotational angles (RX, RY, RZ) 
  and torsion angles of the rigid body.


'Metal ion position (special position)
Fe  x 0.0 y 0.5 z 0.25

'Chlorine ion position
Cl x 0.50 y @  0.86797(2) z 0.0

rigid 			'Rigid body of MC

z_matrix N1
z_matrix C16 N1 1.34
z_matrix C15 C16 1.38 N1 119
z_matrix C17 C15 1.38 C16 119 N1 0
z_matrix C18 C17 1.38 C15 119 C16 0
z_matrix C19 C18 1.38 C17 119 C15 0
z_matrix C14 C15 1.42 C16 120 N1  180
z_matrix O4  C14 1.20 C15 120 C16 0
z_matrix O3  C14 1.36 C15 120 C16 180
z_matrix C8  O3  1.38 C14 120 C15 180
z_matrix C9  C8  1.38 O3  120 C14 180
z_matrix C10 C9  1.42 C8  120 O3  0
z_matrix C11 C10 1.38 C9  126 C8  0
z_matrix C12 C11 1.38 C10 108 C9  180
z_matrix C13 C12 1.38 C11 108 C10 0
z_matrix O6  C13 1.38 C12 108 C11 0
z_matrix O5  C9  1.38 C8  120 O3  180
z_matrix C7  C8  1.38 O3  120 C14 0
z_matrix O2  C7  1.20 C8  120 C9  180
z_matrix C6  C7  1.38 C8  120 C9  0
z_matrix C5  C6  1.38 C7  120 C8  180
z_matrix C4  C5  1.38 C6  120 C7  180
z_matrix C3  C4  1.38 C5  120 C6  0
z_matrix C2  C3  1.38 C4  120 C5  0
z_matrix C1  C2  1.38 C3  120 C4  0
z_matrix H2  C2  0.95 C3  120 C4  180
z_matrix H3  C3  0.95 C4  120 C5  180
z_matrix H4  C4  0.95 C5  120 C1  180
z_matrix H5  C5  0.95 C4  120 C3  180
z_matrix H11 C11 0.95 C12 126 C13 180
z_matrix H12 C12 0.95 C13 126 O6  180
z_matrix H13 C13 0.95 C12 126 C11 180
z_matrix H16 C16 0.95 C15 120 C17 180
z_matrix H17 C17 0.95 C18 120 C19 180
z_matrix H18 C18 0.95 C19 120 N1  180
z_matrix H19 C19 0.95 C18 120 C17 180

Rotate_about_points (166.84190(9), C9,   C10,   " C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points ( 53.97463(9), O3,   C8,    " C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points (356.23749(6), C14,  O3,    " C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C8 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")
Rotate_about_points (138.98313(8), C15,  C14,   " O4 O3 C1 C2 H2 C3 H3 C4 H4 C5 H5 C6 C7 O2 C8 C9 O5 C10 C11 H11 C12 H12 C13 H13 O6 ")


	(RX, RY, RZ) = ( 77.4(2), -9.5(6), 215.6(2))
 	(TX, TY, TZ) = ( 0.4305(2), 0.0, 0.75 )


;

# The next three items are given as text
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     ?
_pd_proc_ls_prof_R_factor        0.0690
_pd_proc_ls_prof_wR_factor       0.0106
_pd_proc_ls_prof_wR_expected     0.0012
_refine_special_details          
; ?
;

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     28
_refine_ls_number_restraints     ?
_refine_ls_number_constraints    ?
# The following item is 'CHI squared'
_refine_ls_goodness_of_fit_all   3.0

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_inc        0.02


loop_
_pd_proc_wavelength
'1.540596 / 1.544493'

_pd_block_diffractogram_id       ? # The id used for the block
# containing the powder 
# pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# experimental 2th data and intensities and calculated intensities
loop_
_pd_meas_2theta_scan
_pd_meas_intensity_total
_pd_calc_intensity_total

4.00000 17253.00000 16841.27394
4.01958 17232.00000 16835.42012
4.03917 17142.00000 16829.94044
4.05875 17158.00000 16824.87734
4.07834 17073.00000 16820.27973
4.09792 17130.00000 16816.20418
4.11750 16603.00000 16812.71638
4.13709 17001.00000 16809.89299
4.15667 16812.00000 16807.82388
4.17626 16931.00000 16806.61499
4.19584 16856.00000 16806.39188
4.21542 17050.00000 16807.30422
4.23501 16851.00000 16809.53158
4.25459 16894.00000 16813.29083
4.27418 17268.00000 16818.84585
4.29376 17073.00000 16826.52016
4.31334 17211.00000 16836.71381
4.33293 17129.00000 16849.92592
4.35251 16998.00000 16866.78534
4.37210 16942.00000 16888.09265
4.39168 17166.00000 16914.87847
4.41126 17252.00000 16948.48520
4.43085 17416.00000 16990.68257
4.45043 17504.00000 17043.83129
4.47002 17770.00000 17111.11310
4.48960 17780.00000 17196.84424
4.50918 17889.00000 17306.87184
4.52877 17972.00000 17448.99371
4.54835 18247.00000 17633.21669
4.56794 18413.00000 17871.49816
4.58752 18785.00000 18176.52814
4.60710 19240.00000 18559.26458
4.62669 19478.00000 19025.17363
4.64627 19893.00000 19568.85630
4.66586 20159.00000 20166.02737
4.68544 20536.00000 20762.84848
4.70502 21053.00000 21268.45468
4.72461 21246.00000 21565.44232
4.74419 21306.00000 21552.22460
4.76378 21288.00000 21204.06216
4.78336 20830.00000 20602.05079
4.80294 20245.00000 19892.10996
4.82253 19197.00000 19207.72397
4.84211 18812.00000 18623.08867
4.86170 18228.00000 18156.21883
4.88128 17605.00000 17794.50120
4.90086 17237.00000 17516.10952
4.92045 17156.00000 17300.44062
4.94003 16671.00000 17131.17906
4.95962 16414.00000 16996.25279
4.97920 16294.00000 16886.94090
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99.80493 8824.00000 8942.55008
99.82451 8903.00000 8941.52931
99.84410 9172.00000 8940.55764
99.86368 9084.00000 8939.65341
99.88326 8947.00000 8938.82412
99.90285 9077.00000 8938.08069
99.92243 8819.00000 8937.43081
99.94202 9049.00000 8936.88180
99.96160 9204.00000 8936.43668
99.98118 8944.00000 8936.09303
100.00077 8880.00000 8935.85570
100.02035 9010.00000 8935.70189
100.03994 8735.00000 8935.61053
100.05952 8880.00000 8935.56035
100.07910 8873.00000 8935.51826
100.09869 8965.00000 8935.44575
100.11827 9088.00000 8935.30929
100.13786 8980.00000 8935.08567
100.15744 8858.00000 8934.76642
100.17702 8871.00000 8934.35757
100.19661 8979.00000 8933.88401
100.21619 8932.00000 8933.38449
100.23578 9068.00000 8932.88476
100.25536 8777.00000 8932.42481
100.27494 9015.00000 8932.05747
100.29453 8768.00000 8931.79733
100.31411 8920.00000 8931.65868
100.33370 8962.00000 8931.63992
100.35328 8772.00000 8931.73249
100.37286 8905.00000 8931.91785
100.39245 8932.00000 8932.17088
100.41203 8907.00000 8932.46142
100.43162 8884.00000 8932.76808
100.45120 8800.00000 8933.07192
100.47078 8930.00000 8933.36165
100.49037 8921.00000 8933.64093
100.50995 8867.00000 8933.92592
100.52954 8861.00000 8934.24358
100.54912 8939.00000 8934.61634
100.56870 9013.00000 8935.07711
100.58829 8999.00000 8935.63504
100.60787 9014.00000 8936.25680
100.62746 8737.00000 8936.86948
100.64704 8860.00000 8937.35148
100.66662 8798.00000 8937.55185
100.68621 9122.00000 8937.33251
100.70579 8954.00000 8936.62204
100.72538 8964.00000 8935.43634
100.74496 8849.00000 8933.88012
100.76454 8955.00000 8932.10396
100.78413 8931.00000 8930.25915
100.80371 8956.00000 8928.46533
100.82330 8919.00000 8926.80872
100.84288 9009.00000 8925.34058
100.86246 9023.00000 8924.08989
100.88205 8808.00000 8923.06772
100.90163 8947.00000 8922.27368
100.92122 8992.00000 8921.69370
100.94080 8914.00000 8921.30185
100.96038 8950.00000 8921.05930
100.97997 9074.00000 8920.90839
100.99955 8850.00000 8920.77430
101.01914 8984.00000 8920.57544
101.03872 8937.00000 8920.23940
101.05830 8900.00000 8919.71896
101.07789 8825.00000 8919.04058
101.09747 8782.00000 8918.23061
101.11706 8896.00000 8917.34618
101.13664 8858.00000 8916.44024
101.15622 8875.00000 8915.56035
101.17581 8883.00000 8914.74561
101.19539 8854.00000 8914.02748
101.21498 8891.00000 8913.43433
101.23456 8865.00000 8912.98291
101.25414 8899.00000 8912.68512
101.27373 8781.00000 8912.54919
101.29331 8935.00000 8912.57345
101.31290 9069.00000 8912.77427
101.33248 8927.00000 8913.14320
101.35206 8820.00000 8913.68283
101.37165 8773.00000 8914.39139
101.39123 8943.00000 8915.23593
101.41082 8970.00000 8916.20688
101.43040 8878.00000 8917.26793
101.44998 8977.00000 8918.37049
101.46957 8823.00000 8919.44713
101.48915 8838.00000 8920.40505
101.50874 8890.00000 8921.15153
101.52832 8997.00000 8921.61952
101.54790 8968.00000 8921.77727
101.56749 8918.00000 8921.62955
101.58707 8995.00000 8921.24533
101.60666 9087.00000 8920.70151
101.62624 8863.00000 8920.08609
101.64582 8887.00000 8919.47723
101.66541 8834.00000 8918.93872
101.68499 9038.00000 8918.51481
101.70458 8821.00000 8918.23016
101.72416 8994.00000 8918.09678
101.74374 8986.00000 8918.10176
101.76333 8979.00000 8918.23523
101.78291 8833.00000 8918.46688
101.80250 8914.00000 8918.76312
101.82208 9036.00000 8919.08349
101.84166 8753.00000 8919.37847
101.86125 9005.00000 8919.60033
101.88083 8803.00000 8919.71164
101.90042 8933.00000 8919.68900
101.92000 8887.00000 8919.53120
101.93958 9280.00000 8919.25831
101.95917 8929.00000 8918.90552
101.97875 8826.00000 8918.51008
101.99834 8959.00000 8918.11845
102.01792 8896.00000 8917.75943
102.03750 8737.00000 8917.44951
102.05709 8915.00000 8917.19896
102.07667 8835.00000 8917.01632
102.09626 8904.00000 8916.90139
102.11584 8947.00000 8916.85358
102.13542 8877.00000 8916.87013
102.15501 8799.00000 8916.95446
102.17459 8769.00000 8917.10761
102.19418 9035.00000 8917.31678
102.21376 8974.00000 8917.58482
102.23334 8963.00000 8917.88995
102.25293 8783.00000 8918.20848
102.27251 8976.00000 8918.48864
102.29210 9056.00000 8918.67536
102.31168 9057.00000 8918.70282
102.33126 8939.00000 8918.53191
102.35085 9027.00000 8918.16975
102.37043 8952.00000 8917.66866
102.39002 8904.00000 8917.10196
102.40960 8893.00000 8916.56470
102.42918 9110.00000 8916.12177
102.44877 8895.00000 8915.81524
102.46835 8997.00000 8915.66652
102.48794 8941.00000 8915.67997
102.50752 8816.00000 8915.86125
102.52710 8872.00000 8916.20427
102.54669 8844.00000 8916.69619
102.56627 8855.00000 8917.31797
102.58586 9026.00000 8918.08390
102.60544 8762.00000 8918.95746
102.62502 8976.00000 8919.90593
102.64461 8804.00000 8920.87082
102.66419 8987.00000 8921.78548
102.68378 8989.00000 8922.57140
102.70336 8806.00000 8923.15617
102.72294 8888.00000 8923.48820
102.74253 8839.00000 8923.53484
102.76211 8865.00000 8923.30304
102.78170 9155.00000 8922.80805
102.80128 8948.00000 8922.09648
102.82086 8940.00000 8921.23297
102.84045 9050.00000 8920.29177
102.86003 8954.00000 8919.35120
102.87962 8920.00000 8918.47903
102.89920 9008.00000 8917.72981
102.91878 8905.00000 8917.14014
102.93837 8896.00000 8916.73867
102.95795 8923.00000 8916.53089
102.97754 9053.00000 8916.51409
102.99712 9101.00000 8916.67919
103.01670 8961.00000 8917.00509
103.03629 8822.00000 8917.46355
103.05587 8731.00000 8918.02316
103.07546 8995.00000 8918.65171
103.09504 9028.00000 8919.32170
103.11462 8864.00000 8920.01535
103.13421 9000.00000 8920.72674
103.15379 9117.00000 8921.46384
103.17338 8885.00000 8922.26370
103.19296 9099.00000 8923.15235
103.21254 8973.00000 8924.15447
103.23213 9012.00000 8925.27304
103.25171 8925.00000 8926.47433
103.27130 9010.00000 8927.67513
103.29088 8989.00000 8928.75249
103.31046 8938.00000 8929.55758
103.33005 8943.00000 8929.95542
103.34963 8858.00000 8929.86453
103.36922 8940.00000 8929.28344
103.38880 9082.00000 8928.28385
103.40838 8892.00000 8926.97570
103.42797 9111.00000 8925.48187
103.44755 8874.00000 8923.91115
103.46714 9029.00000 8922.35465
103.48672 8967.00000 8920.88658
103.50630 8954.00000 8919.56173
103.52589 9205.00000 8918.41113
103.54547 8997.00000 8917.45604
103.56506 9102.00000 8916.70095
103.58464 8881.00000 8916.14059
103.60422 8954.00000 8915.74221
103.62381 8931.00000 8915.47706
103.64339 8963.00000 8915.29679
103.66298 9010.00000 8915.12304
103.68256 9067.00000 8914.87995
103.70214 8934.00000 8914.49559
103.72173 8947.00000 8913.95907
103.74131 8977.00000 8913.25566
103.76090 8852.00000 8912.42137
103.78048 8952.00000 8911.50477
103.80006 8915.00000 8910.56681
103.81965 8841.00000 8909.65211
103.83923 8979.00000 8908.80518
103.85882 8945.00000 8908.05176
103.87840 9062.00000 8907.40218
103.89798 8977.00000 8906.83071
103.91757 8984.00000 8906.27950
103.93715 8937.00000 8905.66123
103.95674 8930.00000 8904.87000
103.97632 8987.00000 8903.81874
103.99590 8771.00000 8902.47599
104.01549 9020.00000 8900.87632
104.03507 9031.00000 8899.11779
104.05466 8950.00000 8897.32517
104.07424 9080.00000 8895.61324
104.09382 8889.00000 8894.07052
104.11341 8861.00000 8892.74007
104.13299 8770.00000 8891.63510
104.15258 8938.00000 8890.74451
104.17216 8851.00000 8890.04188
104.19174 8939.00000 8889.48813
104.21133 8940.00000 8889.05060
104.23091 8974.00000 8888.68629
104.25050 8885.00000 8888.35375
104.27008 8850.00000 8888.01324
104.28966 8920.00000 8887.62475
104.30925 8809.00000 8887.14737
104.32883 8774.00000 8886.54906
104.34842 9026.00000 8885.81924
104.36800 8947.00000 8884.97891
104.38758 8794.00000 8884.08132
104.40717 8878.00000 8883.20541
104.42675 9032.00000 8882.43757
104.44634 8985.00000 8881.85799
104.46592 9019.00000 8881.51702
104.48550 9113.00000 8881.43357
104.50509 8746.00000 8881.58635
104.52467 8930.00000 8881.90973
104.54426 9097.00000 8882.28853
104.56384 8912.00000 8882.55437
104.58342 8939.00000 8882.54666
104.60301 8916.00000 8882.10001
104.62259 8998.00000 8881.12133
104.64218 8982.00000 8879.62197
104.66176 8897.00000 8877.70486
104.68134 9009.00000 8875.51958
104.70093 9218.00000 8873.23150
104.72051 8976.00000 8870.96896
104.74010 8973.00000 8868.82389
104.75968 8863.00000 8866.85458
104.77926 8830.00000 8865.09740
104.79885 8885.00000 8863.55786
104.81843 8988.00000 8862.23170
104.83802 8835.00000 8861.10610
104.85760 8722.00000 8860.14814
104.87718 8897.00000 8859.34364
104.89677 9029.00000 8858.65754
104.91635 9061.00000 8858.01721
104.93594 8830.00000 8857.35105
104.95552 8696.00000 8856.58039
104.97510 8899.00000 8855.63073
104.99469 8805.00000 8854.46492


#==============================================================================

# 7. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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
Fe Fe 4 0 0.5 0.25 1 0.60(28)
Cl2 Cl 8 0.5 0.8680(12) 0 1 0.60(28)
N1 N 8 0.43605 -1.579263e-032 0.75 1 0.60(28)
O4 O 8 0.3291478 0.1848479 0.8059504 1 0.60(28)
O3 O 8 0.3732051 0.2627788 0.970455 1 0.60(28)
O6 O 8 0.4283363 0.3886425 0.8932146 1 0.60(28)
O5 O 8 0.3479314 0.5643417 0.9944841 1 0.60(28)
O2 O 8 0.3063913 0.2596698 1.096939 1 0.60(28)
C16 C 8 0.4165001 0.09313966 0.7868997 1 0.60(28)
C15 C 8 0.3805909 0.08015838 0.8258037 1 0.60(28)
C17 C 8 0.3659061 -0.02834848 0.8255247 1 0.60(28)
C18 C 8 0.3875767 -0.1205775 0.7863502 1 0.60(28)
C19 C 8 0.4232737 -0.1014977 0.7486447 1 0.60(28)
C14 C 8 0.3593401 0.1776222 0.8653209 1 0.60(28)
C8 C 8 0.3533302 0.3604735 1.000322 1 0.60(28)
C9 C 8 0.3678063 0.466647 0.9646175 1 0.60(28)
C10 C 8 0.403153 0.4753716 0.8971463 1 0.60(28)
C11 C 8 0.4183517 0.5720682 0.8239951 1 0.60(28)
C12 C 8 0.4529283 0.5451008 0.7748534 1 0.60(28)
C13 C 8 0.4590992 0.4317375 0.8176334 1 0.60(28)
C7 C 8 0.3189792 0.3519946 1.065892 1 0.60(28)
C6 C 8 0.2991043 0.4496893 1.095759 1 0.60(28)
C5 C 8 0.2647532 0.4412105 1.161329 1 0.60(28)
C4 C 8 0.2448783 0.5389052 1.191196 1 0.60(28)
C3 C 8 0.2593544 0.6450787 1.155492 1 0.60(28)
C2 C 8 0.2937054 0.6535576 1.089921 1 0.60(28)
C1 C 8 0.3135803 0.5558629 1.060055 1 0.60(28)
H2 H 8 0.3036708 0.726648 1.065342 1 0.60(28)
H3 H 8 0.2456724 0.7123323 1.176052 1 0.60(28)
H4 H 8 0.2212309 0.5330683 1.236335 1 0.60(28)
H5 H 8 0.2547878 0.36812 1.185908 1 0.60(28)
H11 H 8 0.4070041 0.6444849 0.8099352 1 0.60(28)
H12 H 8 0.4695626 0.5956937 0.7210248 1 0.60(28)
H13 H 8 0.4807273 0.3905889 0.7984253 1 0.60(28)
H16 H 8 0.4270031 0.1672807 0.7865554 1 0.60(28)
H17 H 8 0.3412759 -0.04008714 0.8517645 1 0.60(28)
H18 H 8 0.3782646 -0.1963172 0.7850858 1 0.60(28)
H19 H 8 0.4385356 -0.1641028 0.7214237 1 0.60(28)
