####################################################################### 
# 
# 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_ROY_R05
# start Validation Reply Form
_vrf_PLAT241_ROY_R05             
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S1 Check
RESPONSE: This error is a reflection of the limitations of data collected... 
from powder X-ray diffraction.
;
_vrf_PLAT241_ROY_R05_2           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S2 Check
RESPONSE: This error is a reflection of the limitations of data collected... 
from powder X-ray diffraction.
;
_vrf_PLAT161_ROY_R05             
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         C1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_2           
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         C2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_3           
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         C3 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_4           
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         C4 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_5           
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         C5 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_6           
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         C6 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_7           
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         C7 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_8           
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         C8 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_9           
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         C9 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_10          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C10 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_11          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C11 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_12          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C12 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_13          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C13 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_14          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C14 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_15          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C15 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_16          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C16 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_17          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C17 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_18          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C18 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_19          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C19 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_20          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C20 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_21          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C21 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_22          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C22 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_23          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C23 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_24          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .        C24 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_25          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         S1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_26          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         S2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_27          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         N1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_28          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         N2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_29          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         N3 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_30          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         N4 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_31          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         N5 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_32          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         N6 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_33          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         O1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_34          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         O2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_35          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         O3 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT161_ROY_R05_36          
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for .         O4 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05             
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         C1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_2           
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         C2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_3           
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         C3 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_4           
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         C4 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_5           
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         C5 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_6           
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         C6 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_7           
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         C7 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_8           
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         C8 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_9           
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         C9 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_10          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C10 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_11          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C11 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_12          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C12 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_13          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C13 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_14          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C14 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_15          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C15 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_16          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C16 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_17          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C17 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_18          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C18 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_19          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C19 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_20          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C20 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_21          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C21 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_22          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C22 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_23          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C23 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_24          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .        C24 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_25          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         S1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_26          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         S2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_27          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         N1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_28          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         N2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_29          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         N3 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_30          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         N4 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_31          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         N5 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_32          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         N6 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_33          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         O1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_34          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         O2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_35          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         O3 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT162_ROY_R05_36          
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for .         O4 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05             
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         C1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_2           
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         C2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_3           
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         C3 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_4           
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         C4 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_5           
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         C5 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_6           
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         C6 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_7           
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         C7 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_8           
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         C8 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_9           
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         C9 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_10          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C10 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_11          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C11 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_12          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C12 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_13          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C13 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_14          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C14 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_15          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C15 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_16          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C16 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_17          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C17 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_18          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C18 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_19          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C19 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_20          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C20 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_21          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C21 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_22          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C22 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_23          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C23 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_24          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .        C24 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_25          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         S1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_26          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         S2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_27          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         N1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_28          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         N2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_29          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         N3 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_30          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         N4 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_31          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         N5 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_32          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         N6 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_33          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         O1 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_34          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         O2 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_35          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         O3 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT163_ROY_R05_36          
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for .         O4 Check
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05             
;
PROBLEM: Angle   Calc   177.38(2), Rep      177.38 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_2           
;
PROBLEM: Angle   Calc   126.19(2), Rep      126.19 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_3           
;
PROBLEM: Angle   Calc   127.94(2), Rep      127.94 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_4           
;
PROBLEM: Angle   Calc   121.13(2), Rep      121.13 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_5           
;
PROBLEM: Angle   Calc    92.35(2), Rep       92.35 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_6           
;
PROBLEM: Angle   Calc   126.82(2), Rep      126.82 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_7           
;
PROBLEM: Angle   Calc   130.86(2), Rep      130.86 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_8           
;
PROBLEM: Angle   Calc   122.82(2), Rep      122.82 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_9           
;
PROBLEM: Angle   Calc   121.39(2), Rep      121.39 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_10          
;
PROBLEM: Angle   Calc   120.59(2), Rep      120.58 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_11          
;
PROBLEM: Angle   Calc   119.63(2), Rep      119.63 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_12          
;
PROBLEM: Angle   Calc   120.68(2), Rep      120.68 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_13          
;
PROBLEM: Angle   Calc   120.30(2), Rep      120.30 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_14          
;
PROBLEM: Angle   Calc   117.38(2), Rep      117.38 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_15          
;
PROBLEM: Angle   Calc   116.91(2), Rep      116.91 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_16          
;
PROBLEM: Angle   Calc   122.79(2), Rep      122.79 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_17          
;
PROBLEM: Angle   Calc   119.76(2), Rep      119.76 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_18          
;
PROBLEM: Angle   Calc   119.82(2), Rep      119.82 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_19          
;
PROBLEM: Angle   Calc   178.69(2), Rep      178.69 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_20          
;
PROBLEM: Angle   Calc   124.86(2), Rep      124.86 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_21          
;
PROBLEM: Angle   Calc   122.67(2), Rep      122.67 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_22          
;
PROBLEM: Angle   Calc   113.65(2), Rep      113.65 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_23          
;
PROBLEM: Angle   Calc   111.08(2), Rep      111.09 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_24          
;
PROBLEM: Angle   Calc   128.34(2), Rep      128.34 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_25          
;
PROBLEM: Angle   Calc   120.54(2), Rep      120.53 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_26          
;
PROBLEM: Angle   Calc    92.12(2), Rep       92.12 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_27          
;
PROBLEM: Angle   Calc   110.68(2), Rep      110.68 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_28          
;
PROBLEM: Angle   Calc   129.79(2), Rep      129.79 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_29          
;
PROBLEM: Angle   Calc   122.04(2), Rep      122.04 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_30          
;
PROBLEM: Angle   Calc   121.22(2), Rep      121.22 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_31          
;
PROBLEM: Angle   Calc   120.46(2), Rep      120.46 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_32          
;
PROBLEM: Angle   Calc   119.95(2), Rep      119.95 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_33          
;
PROBLEM: Angle   Calc   120.39(2), Rep      120.39 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_34          
;
PROBLEM: Angle   Calc   120.27(2), Rep      120.27 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_35          
;
PROBLEM: Angle   Calc   117.68(2), Rep      117.68 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_36          
;
PROBLEM: Angle   Calc   116.86(2), Rep      116.86 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_37          
;
PROBLEM: Angle   Calc   122.86(2), Rep      122.87 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_38          
;
PROBLEM: Angle   Calc   119.66(2), Rep      119.66 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_vrf_PLAT742_ROY_R05_39          
;
PROBLEM: Angle   Calc   119.71(2), Rep      119.71 ......    Missing s.u.
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
# Added during the CSD deposition process: Friday 11 May 2018 08:16 PM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 1822444'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.
2018-02-17 downloaded from the CCDC.
;
_chemical_name_systematic        
5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
_chemical_name_common            'ROY R05'
_chemical_formula_moiety         'C12 H9 N3 O2 S'
_chemical_formula_sum            'C12 H9 N3 O2 S'
_chemical_formula_weight         259.29

_symmetry_cell_setting           Monoclinic
_space_group_crystal_system      Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_int_tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   10.77117(50)
_cell_length_b                   11.0190(13)
_cell_length_c                   11.4302(26)
_cell_angle_alpha                90.00000
_cell_angle_beta                 117.74(2)
_cell_angle_gamma                90.00000
_cell_volume                     1200.6(4)
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    1.43439
_cell_measurement_temperature    250

_pd_instr_location;              
; BNL,NSLS-II, 28-ID
;

_diffrn_ambient_temperature      250
_diffrn_source_type              synchrotron
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.18342
_exptl_absorpt_correction_type   none

_diffrn_measurement_device_type  
;'powder diffractometer at BNL, NSLS-II, 28-ID beamline'
;

_pd_spec_mounting                '0.5 mm kapton capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder

_exptl_crystal_description       powder
_exptl_crystal_colour            red-orange
_exptl_crystal_F_000             536

_computing_structure_refinement  'TOPAS Acadmic V4.2'
_pd_meas_2theta_range_min        0.8
_pd_meas_2theta_range_max        8.5
_pd_meas_2theta_range_inc        0.006
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        3.003
_pd_proc_ls_prof_wR_factor       3.545
_pd_proc_ls_prof_wR_expected     1.63
_refine_ls_R_I_factor            1.783
_refine_ls_goodness_of_fit_all   0.208
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_extinction_method     none
_refine_ls_number_parameters     38
_refine_ls_number_restraints     11
_refine_ls_number_constraints    0

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

H1 H 2 0.510377 0.184467 0.450556 1 4.45(42)
H2 H 2 0.211228 0.108326 -0.006164 1 4.45(42)
H3 H 2 0.47999 0.424796 0.520362 1 4.45(42)
H4 H 2 0.34558 0.496173 0.423988 1 4.45(42)
H5 H 2 0.333558 0.383452 0.499276 1 4.45(42)
H6 H 2 0.295905 0.410156 -0.05164 1 4.45(42)
H7 H 2 -0.017445 0.172775 -0.451586 1 4.45(42)
H8 H 2 0.222654 0.497572 -0.271366 1 4.45(42)
H9 H 2 0.064271 0.380992 -0.474601 1 4.45(42)
H10 H 2 0.952412 0.428955 0.945406 1 4.45(42)
H11 H 2 0.757718 0.344119 0.483827 1 4.45(42)
H12 H 2 1.06874 0.646298 1.01394 1 4.45(42)
H13 H 2 1.15068 0.667811 0.933841 1 4.45(42)
H14 H 2 1.02586 0.750731 0.909495 1 4.45(42)
H15 H 2 0.632424 0.646227 0.443581 1 4.45(42)
H16 H 2 0.558206 0.418894 0.038336 1 4.45(42)
H17 H 2 0.500315 0.74099 0.226187 1 4.45(42)
H18 H 2 0.46189 0.628733 0.020518 1 4.45(42)
C1 C 2 0.443986 0.049672 0.212992 1 2.96(28)
C2 C 2 0.395982 0.165076 0.232146 1 2.96(28)
C3 C 2 0.435566 0.223452 0.356544 1 2.96(28)
C4 C 2 0.299399 0.233522 0.125351 1 2.96(28)
C5 C 2 0.371187 0.334275 0.345764 1 2.96(28)
C6 C 2 0.38334 0.416936 0.455629 1 2.96(28)
C7 C 2 0.184407 0.239306 -0.122227 1 2.96(28)
C8 C 2 0.09472 0.173127 -0.239983 1 2.96(28)
C9 C 2 0.225984 0.358278 -0.138424 1 2.96(28)
C10 C 2 0.051162 0.225721 -0.365415 1 2.96(28)
C11 C 2 0.184848 0.407143 -0.262804 1 2.96(28)
C12 C 2 0.09643 0.341393 -0.377425 1 2.96(28)
C13 C 2 0.777528 0.285764 0.72133 1 2.96(28)
C14 C 2 0.833348 0.404231 0.72807 1 2.96(28)
C15 C 2 0.921942 0.46699 0.847846 1 2.96(28)
C16 C 2 0.808874 0.471306 0.615145 1 2.96(28)
C17 C 2 0.963681 0.580084 0.827765 1 2.96(28)
C18 C 2 1.05929 0.668704 0.929021 1 2.96(28)
C19 C 2 0.672896 0.476702 0.369099 1 2.96(28)
C20 C 2 0.647535 0.412742 0.250178 1 2.96(28)
C21 C 2 0.618499 0.596522 0.355683 1 2.96(28)
C22 C 2 0.573405 0.469169 0.126156 1 2.96(28)
C23 C 2 0.543139 0.649557 0.23262 1 2.96(28)
C24 C 2 0.520954 0.586395 0.116887 1 2.96(28)
S1 S 2 0.261064 0.369991 0.180677 1 9.82(78)
S2 S 2 0.894902 0.611701 0.659206 1 9.82(78)
N1 N 2 0.480242 -0.045224 0.191924 1 2.96(28)
N2 N 2 0.229854 0.185575 -0.000499 1 2.96(28)
N3 N 2 0.046821 0.050679 -0.237045 1 2.96(28)
N4 N 2 0.732168 0.187067 0.713964 1 2.96(28)
N5 N 2 0.744205 0.421162 0.49015 1 2.96(28)
N6 N 2 0.695814 0.28952 0.250799 1 2.96(28)
O1 O 2 -0.043401 0.002719 -0.341428 1 2.96(28)
O2 O 2 0.097559 -0.007716 -0.128296 1 2.96(28)
O3 O 2 0.750415 0.229199 0.358456 1 2.96(28)
O4 O 2 0.68289 0.243178 0.145221 1 2.96(28)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.42750
C1 N1 1.17960
C2 C3 1.43280
C2 C4 1.39960
C4 S1 1.75351
S1 C5 1.74320
C3 C5 1.38120
C3 H1 1.08740
C5 C6 1.50690
C6 H3 0.96000
C6 H4 0.96000
C6 H5 0.96000
C4 N2 1.38070
N2 H2 0.87000
N2 C7 1.37550
C7 C9 1.42500
C7 C8 1.43740
C9 H6 1.08740
C8 N3 1.45050
N3 O1 1.25210
N3 O2 1.27490
C8 C10 1.40900
C10 H7 1.08580
C10 C12 1.39410
C12 H9 1.08900
C12 C11 1.40952
C11 H8 1.09790
C9 C11 1.38600
C14 C13 1.42420
C13 N4 1.17910
C14 C15 1.43070
C14 C16 1.40180
C16 S2 1.75244
C15 C17 1.37980
C15 H10 1.08910
C17 C18 1.49800
S2 C17 1.74740
C18 H13 0.96000
C18 H14 0.96000
C18 H12 0.96000
C16 N5 1.38030
N5 H11 0.87000
N5 C19 1.37460
C19 C20 1.43990
C19 C21 1.42350
C21 H15 1.09160
C20 N6 1.45280
N6 O3 1.27600
N6 O4 1.25700
C20 C22 1.40710
C22 H16 1.09010
C22 C24 1.39400
C24 H18 1.08780
C24 C23 1.41320
C23 C21 1.38420
C23 H17 1.09620

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C1 C2 177.38
C1 C2 C3 126.19
C2 C3 H1 123.00
H1 C3 C5 123.21
C3 C5 C6 127.94
C6 C5 S1 121.13
C5 S1 C4 92.35
S1 C4 N2 126.82
C4 N2 C7 130.86
N2 C7 C9 122.82
C7 C9 C11 121.39
C9 C11 C12 120.58
C11 C12 C10 119.63
C12 C10 C8 120.68
C10 C8 C7 120.30
C8 C7 C9 117.38
N3 C8 C10 116.91
N3 C8 C7 122.79
C8 N3 O2 119.76
C8 N3 O1 119.82
N4 C13 C14 178.69
C13 C14 C15 124.86
C13 C14 C16 122.67
C14 C15 C17 113.65
C15 C17 S2 111.09
C15 C17 C18 128.34
S2 C17 C18 120.53
C17 S2 C16 92.12
S2 C16 C14 110.68
C16 N5 C19 129.79
N5 C19 C21 122.04
C19 C21 C23 121.22
C21 C23 C24 120.46
C23 C24 C22 119.95
C24 C22 C20 120.39
C22 C20 C19 120.27
C20 C19 C21 117.68
C22 C20 N6 116.86
C19 C20 N6 122.87
C20 N6 O3 119.66
C20 N6 O4 119.71

_vrf_PLAT242_ROY_R05             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C4 Check   
Only two Uiso values used per molecule (one prm defined for sulfur atoms ......
and one for the rest of the atoms in the molecule)
;
_vrf_PLAT351_ROY_R05             
;
PROBLEM: Bond    Calc 1.42750(10), Rep     1.42750 ......    Missing s.u.  
RESPONSE: Structure from powder data. Molecules are refined as rigid bodies.
;
_refine_ls_shift/su_max          is
_exptl_crystal_recrystallization_method 'From the Melt'
