# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2022

data_(AB)3CYSSH_C03_publ

_pd_block_id
  2018-07-30T07:04|(AB)3CYSSH_C03|Jintaek_Gong|9B_HRPD

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2018-07-30T07:04
_audit_author_name                     "Jintaek Gong"
_audit_update_record
; 2018-07-30T07:04  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

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

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           212
_refine_ls_goodness_of_fit_all         2.31
_refine_ls_number_restraints           193
_refine_ls_matrix_type                 full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

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

# 8. Phase information from GSAS

_pd_phase_name                         "(AB)3Cys(SH) Foldecture"
_cell_length_a                         14.33767(6)
_cell_length_b                         14.33767
_cell_length_c                         21.39635(14)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           3809.15(4)
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         "P 32"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y,x-y,+z+2/3 
       3 y-x,-x,+z+1/3 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
C 
C1     -0.30660(18)  1.07399(24)  0.4886(7)    1.0        Uiso   0.458(8)      3
C 
C2     -0.41140(15)  1.05409(33)  0.48438(8)   1.0        Uiso   0.458(8)      3
C 
C3     -0.47637(17)  0.99385(30)  0.43563(11)  1.0        Uiso   0.458(8)      3
C 
C4     -0.43715(19)  0.95263(24)  0.39153(9)   1.0        Uiso   0.458(8)      3
C 
C5     -0.33266(15)  0.97210(31)  0.39588(9)   1.0        Uiso   0.458(8)      3
C 
C6     -0.26581(13)  1.03403(21)  0.44410(8)   1.0        Uiso   0.458(8)      3
C 
C7     -0.15371(22)  1.05272(18)  0.44884(12)  1.0        Uiso   0.259(8)      3
C 
C8     -0.05462(14)  0.97653(18)  0.40736(11)  1.0        Uiso   0.259(8)      3
C 
C9     -0.06443(13)  0.87942(15)  0.37276(8)   1.0        Uiso   0.0777(9)     3
C 
C10    -0.14367(18)  0.84979(19)  0.31864(8)   1.0        Uiso   0.0777(9)     3
C 
C11    -0.07357(24)  0.79181(13)  0.47531(7)   1.0        Uiso   0.0777(9)     3
C 
C12    -0.10729(19)  0.68510(16)  0.50733(7)   1.0        Uiso   0.0777(9)     3
C 
C13    -0.1029(4)    0.6923(4)    0.57952(10)  1.0        Uiso   0.0777(9)     3
C 
C14    -0.2185(4)    0.6409(6)    0.59993(12)  1.0        Uiso   0.0777(9)     3
C 
C15    -0.2797(4)    0.55137(30)  0.55362(9)   1.0        Uiso   0.0777(9)     3
C 
C16    -0.22490(17)  0.59838(17)  0.49065(7)   1.0        Uiso   0.0777(9)     3
C 
C17    -0.27776(14)  0.49589(20)  0.39238(8)   1.0        Uiso   0.0777(9)     3
C 
C18    -0.24967(15)  0.43035(17)  0.34781(8)   1.0        Uiso   0.0777(9)     3
C 
C19    -0.2914(4)    0.4324(4)    0.28200(11)  1.0        Uiso   0.0777(9)     3
C 
C20    -0.3007(5)    0.31487(30)  0.37261(12)  1.0        Uiso   0.0777(9)     3
C 
C21    -0.06578(12)  0.58040(13)  0.33100(11)  1.0        Uiso   0.0777(9)     3
C 
C22     0.05177(14)  0.62097(18)  0.34366(8)   1.0        Uiso   0.0777(9)     3
C 
C23     0.12736(33)  0.72636(32)  0.30893(11)  1.0        Uiso   0.0777(9)     3
C 
C24     0.2223(5)    0.7793(5)    0.35017(12)  1.0        Uiso   0.0777(9)     3
C 
C25     0.17541(32)  0.76384(26)  0.41447(11)  1.0        Uiso   0.0777(9)     3
C 
C26     0.07813(17)  0.64880(15)  0.41393(8)   1.0        Uiso   0.0777(9)     3
C 
C27     0.03041(14)  0.50170(18)  0.48884(10)  1.0        Uiso   0.0777(9)     3
C 
C28     0.05613(16)  0.41476(17)  0.51044(8)   1.0        Uiso   0.0777(9)     3
C 
C29     0.12922(35)  0.4556(5)    0.56775(11)  1.0        Uiso   0.0777(9)     3
C 
C30    -0.04870(33)  0.3122(5)    0.52642(12)  1.0        Uiso   0.0777(9)     3
C 
C31     0.07523(12)  0.37338(23)  0.40098(7)   1.0        Uiso   0.0777(9)     3
C 
C32     0.14304(15)  0.35455(20)  0.35337(8)   1.0        Uiso   0.0777(9)     3
C 
C33     0.0773(4)    0.28630(33)  0.29658(10)  1.0        Uiso   0.0777(9)     3
C 
C34     0.1268(5)    0.3584(7)    0.23958(12)  1.0        Uiso   0.0777(9)     3
C 
C35     0.24164(32)  0.4304(4)    0.25687(9)   1.0        Uiso   0.0777(9)     3
C 
C36     0.23460(15)  0.46042(21)  0.32469(8)   1.0        Uiso   0.0777(9)     3
C 
C37     0.37185(14)  0.57747(18)  0.40071(9)   1.0        Uiso   0.0777(9)     3
C 
C38     0.47561(15)  0.60075(15)  0.43497(8)   1.0        Uiso   0.0777(9)     3
C 
C39     0.57331(32)  0.6805(5)    0.39649(12)  1.0        Uiso   0.0777(9)     3
C 
C40     0.4767(4)    0.6474(4)    0.49948(11)  1.0        Uiso   0.0777(9)     3
C 
C41     0.39721(12)  0.41322(14)  0.46878(11)  1.0        Uiso   0.107(4)      3
C 
C42     0.34458(19)  0.22646(21)  0.49562(10)  1.0        Uiso   0.107(4)      3
C 
C43     0.3521(5)    0.2440(8)    0.56542(12)  1.0        Uiso   0.107(4)      3
C 
C44     0.3870(4)    0.15225(33)  0.47779(13)  1.0        Uiso   0.107(4)      3
C 
C45     0.23116(32)  0.1875(7)    0.47245(13)  1.0        Uiso   0.107(4)      3
N 
N46    -0.09274(31)  0.78640(18)  0.41317(9)   1.0        Uiso   0.0777(9)     3
N 
N47    -0.22941(16)  0.51710(19)  0.44795(9)   1.0        Uiso   0.0777(9)     3
N 
N48    -0.13257(14)  0.47715(23)  0.34572(12)  1.0        Uiso   0.0777(9)     3
N 
N49     0.09806(16)  0.57138(18)  0.44684(10)  1.0        Uiso   0.0777(9)     3
N 
N50     0.11197(16)  0.39237(31)  0.46002(9)   1.0        Uiso   0.0777(9)     3
N 
N51     0.33614(14)  0.49948(27)  0.35765(10)  1.0        Uiso   0.0777(9)     3
N 
N52     0.47865(14)  0.50086(18)  0.44229(11)  1.0        Uiso   0.0777(9)     3
O 
O53    -0.15088(18)  0.96206(18)  0.42110(12)  1.0        Uiso   0.259(8)      3
O 
O54     0.02773(30)  1.0630(4)    0.41114(13)  1.0        Uiso   0.259(8)      3
O 
O55    -0.0260(5)    0.87728(26)  0.50405(11)  1.0        Uiso   0.0777(9)     3
O 
O56    -0.34196(24)  0.52445(30)  0.37709(12)  1.0        Uiso   0.0777(9)     3
O 
O57    -0.09808(28)  0.64180(21)  0.31446(13)  1.0        Uiso   0.0777(9)     3
O 
O58    -0.05172(22)  0.50056(33)  0.50578(12)  1.0        Uiso   0.0777(9)     3
O 
O59    -0.00543(22)  0.3771(4)    0.38539(11)  1.0        Uiso   0.0777(9)     3
O 
O60     0.31928(25)  0.61887(26)  0.41800(12)  1.0        Uiso   0.0777(9)     3
O 
O61     0.31435(21)  0.40696(29)  0.48768(13)  1.0        Uiso   0.107(4)      3
O 
O62     0.41752(21)  0.33145(17)  0.46613(11)  1.0        Uiso   0.107(4)      3
S 
S63    -0.0987(7)    0.95015(30)  0.25691(11)  1.0        Uiso   0.247(7)      3
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C45 N7 O10 S"
_chemical_formula_weight               830.59
_cell_formula_units_Z                  3

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  C1        C2                1.385(4)  .      1_555  N
  C1        C6               1.383(11)  .      1_555  N
  C2        C1                1.385(4)  .      1_555  N
  C2        C3              1.3774(30)  .      1_555  N
  C3        C2              1.3774(30)  .      1_555  N
  C3        C4                1.374(4)  .      1_555  N
  C4        C3                1.374(4)  .      1_555  N
  C4        C5                1.383(4)  .      1_555  N
  C5        C4                1.383(4)  .      1_555  N
  C5        C6              1.3859(26)  .      1_555  N
  C6        C1               1.383(11)  .      1_555  N
  C6        C5              1.3859(26)  .      1_555  N
  C6        C7                1.495(4)  .      1_555  N
  C7        C6                1.495(4)  .      1_555  N
  C7        O53               1.448(4)  .      1_555  N
  C8        C9              1.5201(33)  .      1_555  N
  C8        O53             1.3222(34)  .      1_555  N
  C8        O54               1.214(4)  .      1_555  N
  C9        C8              1.5201(33)  .      1_555  N
  C9        C10             1.5263(25)  .      1_555  N
  C9        N46             1.4662(30)  .      1_555  N
  C10       C9              1.5263(25)  .      1_555  N
  C10       S63               1.817(4)  .      1_555  N
  C11       C12             1.5179(28)  .      1_555  N
  C11       N46             1.3520(26)  .      1_555  N
  C11       O55             1.2284(33)  .      1_555  N
  C12       C11             1.5179(28)  .      1_555  N
  C12       C13             1.5473(26)  .      1_555  N
  C12       C16             1.5557(26)  .      1_555  N
  C13       C12             1.5473(26)  .      1_555  N
  C13       C14               1.503(7)  .      1_555  N
  C14       C13               1.503(7)  .      1_555  N
  C14       C15               1.508(6)  .      1_555  N
  C15       C14               1.508(6)  .      1_555  N
  C15       C16             1.5354(29)  .      1_555  N
  C16       C12             1.5557(26)  .      1_555  N
  C16       C15             1.5354(29)  .      1_555  N
  C16       N47             1.4566(33)  .      1_555  N
  C17       C18             1.5275(34)  .      1_555  N
  C17       N47             1.3326(26)  .      1_555  N
  C17       O56               1.224(5)  .      1_555  N
  C18       C17             1.5275(34)  .      1_555  N
  C18       C19               1.536(4)  .      1_555  N
  C18       C20               1.532(4)  .      1_555  N
  C18       N48             1.4644(27)  .      1_555  N
  C19       C18               1.536(4)  .      1_555  N
  C20       C18               1.532(4)  .      1_555  N
  C21       C22             1.5073(24)  .      1_555  N
  C21       N48             1.3380(30)  .      1_555  N
  C21       O57               1.234(4)  .      1_555  N
  C22       C21             1.5073(24)  .      1_555  N
  C22       C23               1.540(4)  .      1_555  N
  C22       C26             1.5531(25)  .      1_555  N
  C23       C22               1.540(4)  .      1_555  N
  C23       C24               1.475(6)  .      1_555  N
  C24       C23               1.475(6)  .      1_555  N
  C24       C25               1.498(4)  .      1_555  N
  C25       C24               1.498(4)  .      1_555  N
  C25       C26             1.5380(31)  .      1_555  N
  C26       C22             1.5531(25)  .      1_555  N
  C26       C25             1.5380(31)  .      1_555  N
  C26       N49             1.4582(35)  .      1_555  N
  C27       C28               1.537(4)  .      1_555  N
  C27       N49             1.3333(26)  .      1_555  N
  C27       O58               1.224(4)  .      1_555  N
  C28       C27               1.537(4)  .      1_555  N
  C28       C29               1.527(4)  .      1_555  N
  C28       C30               1.526(4)  .      1_555  N
  C28       N50               1.471(4)  .      1_555  N
  C29       C28               1.527(4)  .      1_555  N
  C30       C28               1.526(4)  .      1_555  N
  C31       C32             1.5226(31)  .      1_555  N
  C31       N50             1.3431(24)  .      1_555  N
  C31       O59               1.230(5)  .      1_555  N
  C32       C31             1.5226(31)  .      1_555  N
  C32       C33             1.5492(32)  .      1_555  N
  C32       C36             1.5527(27)  .      1_555  N
  C33       C32             1.5492(32)  .      1_555  N
  C33       C34               1.525(5)  .      1_555  N
  C34       C33               1.525(5)  .      1_555  N
  C34       C35               1.488(6)  .      1_555  N
  C35       C34               1.488(6)  .      1_555  N
  C35       C36             1.5313(30)  .      1_555  N
  C36       C32             1.5527(27)  .      1_555  N
  C36       C35             1.5313(30)  .      1_555  N
  C36       N51             1.4544(26)  .      1_555  N
  C37       C38             1.5381(29)  .      1_555  N
  C37       N51             1.3374(35)  .      1_555  N
  C37       O60               1.227(5)  .      1_555  N
  C38       C37             1.5381(29)  .      1_555  N
  C38       C39               1.532(4)  .      1_555  N
  C38       C40               1.530(4)  .      1_555  N
  C38       N52               1.463(4)  .      1_555  N
  C39       C38               1.532(4)  .      1_555  N
  C40       C38               1.530(4)  .      1_555  N
  C41       N52             1.3403(24)  .      1_555  N
  C41       O61               1.215(4)  .      1_555  N
  C41       O62               1.343(4)  .      1_555  N
  C42       C43             1.5092(35)  .      1_555  N
  C42       C44               1.515(7)  .      1_555  N
  C42       C45               1.514(5)  .      1_555  N
  C42       O62             1.4777(30)  .      1_555  N
  C43       C42             1.5092(35)  .      1_555  N
  C44       C42               1.515(7)  .      1_555  N
  C45       C42               1.514(5)  .      1_555  N
  N46       C9              1.4662(30)  .      1_555  N
  N46       C11             1.3520(26)  .      1_555  N
  N47       C16             1.4566(33)  .      1_555  N
  N47       C17             1.3326(26)  .      1_555  N
  N48       C18             1.4644(27)  .      1_555  N
  N48       C21             1.3380(30)  .      1_555  N
  N49       C26             1.4582(35)  .      1_555  N
  N49       C27             1.3333(26)  .      1_555  N
  N50       C28               1.471(4)  .      1_555  N
  N50       C31             1.3431(24)  .      1_555  N
  N51       C36             1.4544(26)  .      1_555  N
  N51       C37             1.3374(35)  .      1_555  N
  N52       C38               1.463(4)  .      1_555  N
  N52       C41             1.3403(24)  .      1_555  N
  O53       C7                1.448(4)  .      1_555  N
  O53       C8              1.3222(34)  .      1_555  N
  O54       C8                1.214(4)  .      1_555  N
  O55       C11             1.2284(33)  .      1_555  N
  O56       C17               1.224(5)  .      1_555  N
  O57       C21               1.234(4)  .      1_555  N
  O58       C27               1.224(4)  .      1_555  N
  O59       C31               1.230(5)  .      1_555  N
  O60       C37               1.227(5)  .      1_555  N
  O61       C41               1.215(4)  .      1_555  N
  O62       C41               1.343(4)  .      1_555  N
  O62       C42             1.4777(30)  .      1_555  N
  S63       C10               1.817(4)  .      1_555  N

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_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  C2        C1        C6                120.6(8)      1_555  .      1_555  N
  C1        C2        C3                120.2(6)      1_555  .      1_555  N
  C2        C3        C4              119.73(26)      1_555  .      1_555  N
  C3        C4        C5              120.13(20)      1_555  .      1_555  N
  C4        C5        C6              120.78(27)      1_555  .      1_555  N
  C1        C6        C5                118.6(4)      1_555  .      1_555  N
  C1        C6        C7              121.23(34)      1_555  .      1_555  N
  C5        C6        C7              120.17(23)      1_555  .      1_555  N
  C6        C7        O53             108.76(19)      1_555  .      1_555  N
  C9        C8        O53             110.70(16)      1_555  .      1_555  N
  C9        C8        O54             124.43(32)      1_555  .      1_555  N
  O53       C8        O54               123.4(4)      1_555  .      1_555  N
  C8        C9        C10             109.85(20)      1_555  .      1_555  N
  C8        C9        N46             113.75(17)      1_555  .      1_555  N
  C10       C9        N46             111.42(17)      1_555  .      1_555  N
  C9        C10       S63             114.26(23)      1_555  .      1_555  N
  C12       C11       N46             115.65(16)      1_555  .      1_555  N
  C12       C11       O55             121.18(20)      1_555  .      1_555  N
  N46       C11       O55             123.02(21)      1_555  .      1_555  N
  C11       C12       C13             113.69(24)      1_555  .      1_555  N
  C11       C12       C16             111.95(21)      1_555  .      1_555  N
  C13       C12       C16             105.89(19)      1_555  .      1_555  N
  C12       C13       C14             105.04(26)      1_555  .      1_555  N
  C13       C14       C15               104.8(4)      1_555  .      1_555  N
  C14       C15       C16             104.50(25)      1_555  .      1_555  N
  C12       C16       C15             105.18(18)      1_555  .      1_555  N
  C12       C16       N47             112.34(20)      1_555  .      1_555  N
  C15       C16       N47             113.02(22)      1_555  .      1_555  N
  C18       C17       N47             115.49(24)      1_555  .      1_555  N
  C18       C17       O56             120.83(20)      1_555  .      1_555  N
  N47       C17       O56             123.67(26)      1_555  .      1_555  N
  C17       C18       C19             109.60(30)      1_555  .      1_555  N
  C17       C18       C20             108.57(23)      1_555  .      1_555  N
  C17       C18       N48             109.37(17)      1_555  .      1_555  N
  C19       C18       C20             111.00(25)      1_555  .      1_555  N
  C19       C18       N48             109.36(23)      1_555  .      1_555  N
  C20       C18       N48             108.92(33)      1_555  .      1_555  N
  C22       C21       N48             115.35(20)      1_555  .      1_555  N
  C22       C21       O57             121.49(19)      1_555  .      1_555  N
  N48       C21       O57             122.73(21)      1_555  .      1_555  N
  C21       C22       C23             113.23(25)      1_555  .      1_555  N
  C21       C22       C26             110.77(17)      1_555  .      1_555  N
  C23       C22       C26             104.69(16)      1_555  .      1_555  N
  C22       C23       C24             103.43(28)      1_555  .      1_555  N
  C23       C24       C25               104.1(4)      1_555  .      1_555  N
  C24       C25       C26             104.56(26)      1_555  .      1_555  N
  C22       C26       C25             104.86(15)      1_555  .      1_555  N
  C22       C26       N49             112.77(19)      1_555  .      1_555  N
  C25       C26       N49             113.26(23)      1_555  .      1_555  N
  C28       C27       N49             115.51(21)      1_555  .      1_555  N
  C28       C27       O58             121.28(24)      1_555  .      1_555  N
  N49       C27       O58             122.96(30)      1_555  .      1_555  N
  C27       C28       C29             109.10(31)      1_555  .      1_555  N
  C27       C28       C30             109.21(30)      1_555  .      1_555  N
  C27       C28       N50             109.49(20)      1_555  .      1_555  N
  C29       C28       C30             110.26(22)      1_555  .      1_555  N
  C29       C28       N50             109.19(26)      1_555  .      1_555  N
  C30       C28       N50             109.57(27)      1_555  .      1_555  N
  C32       C31       N50             116.41(22)      1_555  .      1_555  N
  C32       C31       O59             121.58(18)      1_555  .      1_555  N
  N50       C31       O59             121.88(26)      1_555  .      1_555  N
  C31       C32       C33             113.31(25)      1_555  .      1_555  N
  C31       C32       C36             113.19(22)      1_555  .      1_555  N
  C33       C32       C36             104.93(16)      1_555  .      1_555  N
  C32       C33       C34             105.59(28)      1_555  .      1_555  N
  C33       C34       C35             104.49(34)      1_555  .      1_555  N
  C34       C35       C36             103.01(28)      1_555  .      1_555  N
  C32       C36       C35             104.00(20)      1_555  .      1_555  N
  C32       C36       N51             112.28(20)      1_555  .      1_555  N
  C35       C36       N51             111.95(24)      1_555  .      1_555  N
  C38       C37       N51             115.73(24)      1_555  .      1_555  N
  C38       C37       O60             120.86(21)      1_555  .      1_555  N
  N51       C37       O60             122.78(23)      1_555  .      1_555  N
  C37       C38       C39             109.28(22)      1_555  .      1_555  N
  C37       C38       C40             108.79(29)      1_555  .      1_555  N
  C37       C38       N52             109.74(16)      1_555  .      1_555  N
  C39       C38       C40             110.67(24)      1_555  .      1_555  N
  C39       C38       N52             108.95(32)      1_555  .      1_555  N
  C40       C38       N52             109.41(27)      1_555  .      1_555  N
  N52       C41       O61             124.85(27)      1_555  .      1_555  N
  N52       C41       O62             109.45(20)      1_555  .      1_555  N
  O61       C41       O62             125.47(23)      1_555  .      1_555  N
  C43       C42       C44               110.2(5)      1_555  .      1_555  N
  C43       C42       C45               111.1(4)      1_555  .      1_555  N
  C43       C42       O62               107.3(4)      1_555  .      1_555  N
  C44       C42       C45               113.1(4)      1_555  .      1_555  N
  C44       C42       O62             106.25(24)      1_555  .      1_555  N
  C45       C42       O62               108.6(4)      1_555  .      1_555  N
  C9        N46       C11             124.88(19)      1_555  .      1_555  N
  C16       N47       C17             123.52(26)      1_555  .      1_555  N
  C18       N48       C21             122.44(27)      1_555  .      1_555  N
  C26       N49       C27             123.36(23)      1_555  .      1_555  N
  C28       N50       C31             122.20(26)      1_555  .      1_555  N
  C36       N51       C37             123.16(29)      1_555  .      1_555  N
  C38       N52       C41             121.64(21)      1_555  .      1_555  N
  C7        O53       C8              116.49(20)      1_555  .      1_555  N
  C41       O62       C42             121.28(25)      1_555  .      1_555  N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;

# The 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
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       ?
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   ?
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection        ?
_computing_data_reduction         ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction      ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator   ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

_pd_spec_mounting                         # This field should be
                                          # used to give details of the
                                          # container.
; ?
;

_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'

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


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  C         135.0    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
  N         21.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  O         30.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  S          3.0    0.000    0.000
 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630 56.1720 0.86690 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.99
_diffrn_radiation_wavelength           1.5173
_diffrn_radiation_type                 ?
_pd_proc_ls_prof_R_factor              0.0527
_pd_proc_ls_prof_wR_factor             0.0720
_pd_proc_ls_prof_wR_expected           0.0341
_refine_ls_R_Fsqd_factor               0.16238

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    647.115     2:    1.67829     3:    2.84180     4:   -6.55014    
      5:    2.47887     6:   -4.08743    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   1.03219  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.90934, Max=   1.04867
;

_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  16 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   =    0.000
 #4(GP)   =    0.186 #5(LX)   =    1.384 #6(ptec) =     0.00
 #7(trns) =    -1.43 #8(shft) =  -0.3853 #9(sfec) =     0.00
 #10(S/L) =   0.0107 #11(H/L) =   0.0107 #12(eta) =   0.1064
 #13(S400 ) =  2.4E-03 #14(S004 ) =  1.2E-04 #15(S202 ) =  3.4E-04
 #16(S310 ) = -1.6E-05 #17(S211 ) =  0.0E+00
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2018-07-30T07:04:16
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              6.0
_pd_meas_2theta_range_max              74.735
_pd_meas_2theta_range_inc              0.005
_pd_proc_2theta_range_min              6.0
_pd_proc_2theta_range_max              74.735
_pd_proc_2theta_range_inc              0.005

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  619.0      0.001616    661.39496   661.39642
  578.0      0.001730    661.36432   661.36578
  709.0      0.001410    661.33374   661.33521
  620.0      0.001613    661.30316   661.30463
  647.0      0.001546    661.27264   661.27411
  668.0      0.001497    661.24213   661.24359
  521.0      0.001919    661.21161   661.21307
  629.0      0.001590    661.18115   661.18262
  696.0      0.001437    661.15076   661.15216
  684.0      0.001462    661.12030   661.12177
  699.0      0.001431    661.08997   661.09137
  481.0      0.002079    661.05957   661.06097
  650.0      0.001538    661.02924   661.03064
  594.0      0.001684    660.99890   661.00031
  663.0      0.001508    660.96863   660.97003
  695.0      0.001439    660.93835   660.93976
  728.0      0.001374    660.90814   660.90955
  716.0      0.001397    660.87793   660.87933
  553.0      0.001808    660.84772   660.84912
  589.0      0.001698    660.81757   660.81897
  709.0      0.001410    660.78741   660.78882
  677.0      0.001477    660.75732   660.75867
  660.0      0.001515    660.72723   660.72858
  642.0      0.001558    660.69714   660.69855
  710.0      0.001408    660.66711   660.66846
  645.0      0.001550    660.63708   660.63849
  764.0      0.001309    660.60712   660.60846
  595.0      0.001681    660.57715   660.57849
  628.0      0.001592    660.54724   660.54858
  486.0      0.002058    660.51727   660.51862
  752.0      0.001330    660.48743   660.48877
  699.0      0.001431    660.45752   660.45886
  617.0      0.001621    660.42767   660.42902
  613.0      0.001631    660.39789   660.39923
  713.0      0.001403    660.36810   660.36938
  643.0      0.001555    660.33832   660.33966
  580.0      0.001724    660.30859   660.30988
  708.0      0.001412    660.27887   660.28015
  672.0      0.001488    660.24915   660.25049
  624.0      0.001603    660.21948   660.22076
  730.0      0.001370    660.18988   660.19116
  548.0      0.001825    660.16022   660.16150
  593.0      0.001686    660.13062   660.13190
  737.0      0.001357    660.10107   660.10236
  712.0      0.001404    660.07153   660.07281
  800.0      0.001250    660.04199   660.04327
  765.0      0.001307    660.01251   660.01379
  631.0      0.001585    659.98303   659.98431
  722.0      0.001385    659.95355   659.95483
  617.0      0.001621    659.92413   659.92542
  643.0      0.001555    659.89478   659.89600
  594.0      0.001684    659.86536   659.86664
  594.0      0.001684    659.83600   659.83728
  702.0      0.001425    659.80670   659.80792
  582.0      0.001718    659.77740   659.77863
  602.0      0.001661    659.74811   659.74933
  663.0      0.001508    659.71887   659.72009
  526.0      0.001901    659.68964   659.69086
  742.0      0.001348    659.66046   659.66162
  696.0      0.001437    659.63129   659.63245
  676.0      0.001479    659.60211   659.60333
  729.0      0.001372    659.57300   659.57416
  555.0      0.001802    659.54388   659.54504
  642.0      0.001558    659.51477   659.51599
  711.0      0.001406    659.48572   659.48694
  591.0      0.001692    659.45667   659.45789
  635.0      0.001575    659.42767   659.42883
  630.0      0.001587    659.39868   659.39984
  584.0      0.001712    659.36975   659.37091
  730.0      0.001370    659.34082   659.34198
  536.0      0.001866    659.31189   659.31305
  586.0      0.001706    659.28302   659.28418
  624.0      0.001603    659.25415   659.25531
  766.0      0.001305    659.22528   659.22644
  615.0      0.001626    659.19647   659.19763
  627.0      0.001595    659.16766   659.16882
  668.0      0.001497    659.13892   659.14008
  623.0      0.001605    659.11017   659.11133
  646.0      0.001548    659.08148   659.08258
  556.0      0.001799    659.05273   659.05389
  729.0      0.001372    659.02411   659.02521
  688.0      0.001453    658.99542   658.99658
  606.0      0.001650    658.96680   658.96796
  732.0      0.001366    658.93823   658.93933
  592.0      0.001689    658.90967   658.91077
  633.0      0.001580    658.88110   658.88220
  608.0      0.001645    658.85254   658.85364
  660.0      0.001515    658.82404   658.82513
  689.0      0.001451    658.79559   658.79669
  618.0      0.001618    658.76715   658.76819
  623.0      0.001605    658.73871   658.73975
  635.0      0.001575    658.71027   658.71136
  539.0      0.001855    658.68188   658.68298
  701.0      0.001427    658.65356   658.65460
  708.0      0.001412    658.62518   658.62628
  708.0      0.001412    658.59692   659.38654
  588.0      0.001701    658.56860   659.37378
  655.0      0.001527    658.54034   659.36151
  708.0      0.001412    658.51208   659.34979
  683.0      0.001464    658.48389   659.33856
  646.0      0.001548    658.45569   659.32788
  534.0      0.001873    658.42755   659.31781
  708.0      0.001412    658.39941   659.30823
  673.0      0.001486    658.37128   659.29944
  686.0      0.001458    658.34314   659.29114
  710.0      0.001408    658.31512   659.28357
  612.0      0.001634    658.28705   659.27673
  655.0      0.001527    658.25903   659.27051
  693.0      0.001443    658.23102   659.26520
  654.0      0.001529    658.20306   659.26056
  667.0      0.001499    658.17511   659.25684
  582.0      0.001718    658.14716   659.25391
  765.0      0.001307    658.11926   659.25195
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  641.0     .            .           .
_pd_meas_number_of_points              13748
_pd_proc_number_of_points              13748

_reflns_number_total                   1369
_reflns_limit_h_min                    0
_reflns_limit_h_max                    11
_reflns_limit_k_min                    -5
_reflns_limit_k_max                    5
_reflns_limit_l_min                    -17
_reflns_limit_l_max                    17
_reflns_d_resolution_high              1.252
_reflns_d_resolution_low               12.417
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
