# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_0001
_database_code_depnum_ccdc_archive 'CCDC 2292246'
loop_
_audit_author_name
_audit_author_address
'Gavin Collie'
;AstraZeneca
United Kingdom
;
_audit_update_record             
;
2023-08-31 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 21 3'
_symmetry_Int_Tables_number      199
_space_group_name_Hall           'I 2b 2c 3'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 z,x,y
6 1/2+z,1/2-x,-y
7 1/2-z,-x,1/2+y
8 -z,1/2+x,1/2-y
9 y,z,x
10 -y,1/2+z,1/2-x
11 1/2+y,1/2-z,-x
12 1/2-y,-z,1/2+x
13 1/2+x,1/2+y,1/2+z
14 -x,1/2-y,z
15 1/2-x,y,-z
16 x,-y,1/2-z
17 1/2+z,1/2+x,1/2+y
18 z,-x,1/2-y
19 -z,1/2-x,y
20 1/2-z,x,-y
21 1/2+y,1/2+z,1/2+x
22 1/2-y,z,-x
23 y,-z,1/2-x
24 -y,1/2-z,x
_cell_length_a                   74.149
_cell_length_b                   74.149
_cell_length_c                   74.149
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     407677
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_thermal_displace_type
OAF O -0.274669 -0.223949 -0.143383 0.8079 Uiso
CAJ C -0.283219 -0.216127 -0.15521 0.8430 Uiso
NAH N -0.298998 -0.222667 -0.161036 0.9805 Uiso
CAL C -0.307009 -0.239323 -0.154051 1.0849 Uiso
CAC C -0.317568 -0.2356 -0.136721 1.0516 Uiso
CAD C -0.319241 -0.247509 -0.168454 1.1347 Uiso
NAI N -0.277326 -0.200793 -0.162978 0.7640 Uiso
CAM C -0.260603 -0.191555 -0.157773 0.6884 Uiso
CAE C -0.264892 -0.171933 -0.152446 0.5744 Uiso
CAG C -0.247616 -0.193039 -0.173619 0.7142 Uiso
CAK C -0.229599 -0.200388 -0.166916 0.7522 Uiso
CAB C -0.22906 -0.220968 -0.167671 0.7305 Uiso
CAA C -0.213915 -0.192108 -0.177287 0.8036 Uiso
OAD O -0.313158 -0.133417 -0.115696 0.8263 Uiso
CAJ C -0.319268 -0.142871 -0.103154 0.7507 Uiso
OAE O -0.335545 -0.147159 -0.101064 0.7835 Uiso
CAF C -0.305566 -0.149991 -0.0892503 0.6355 Uiso
CAG C -0.310111 -0.1696 -0.0850562 0.5413 Uiso
CAK C -0.297312 -0.182209 -0.094928 0.4856 Uiso
CAA C -0.303745 -0.202169 -0.0930534 0.4451 Uiso
NAH N -0.296045 -0.177772 -0.114375 0.4770 Uiso
CAI C -0.280172 -0.176222 -0.123302 0.4676 Uiso
OAC O -0.265593 -0.177867 -0.115589 0.4196 Uiso
NAB N -0.280994 -0.172648 -0.140929 0.5036 Uiso
NAB N -0.250664 -0.312066 -0.0796483 0.6764 Uiso
CAE C -0.257771 -0.294548 -0.0859193 0.6305 Uiso
CAF C -0.242613 -0.280684 -0.0877939 0.5797 Uiso
CAG C -0.250772 -0.261844 -0.0894122 0.5100 Uiso
CAH C -0.239997 -0.250718 -0.103127 0.4505 Uiso
CAK C -0.243786 -0.230692 -0.0999447 0.4024 Uiso
CAA C -0.230166 -0.218311 -0.110477 0.3801 Uiso
NAI N -0.262235 -0.22585 -0.105663 0.4091 Uiso
CAJ C -0.274386 -0.217206 -0.0950358 0.4128 Uiso
OAD O -0.271163 -0.213443 -0.0791493 0.4025 Uiso
NAC N -0.290381 -0.2132 -0.102494 0.4272 Uiso
CAA C -0.21788 -0.116829 -0.0909091 0.4338 Uiso
CAI C -0.217731 -0.137463 -0.0886435 0.4281 Uiso
CAB C -0.199876 -0.143505 -0.0798911 0.4263 Uiso
CAF C -0.233942 -0.142965 -0.0770051 0.4076 Uiso
CAJ C -0.233712 -0.163356 -0.07273 0.3859 Uiso
CAC C -0.248803 -0.167024 -0.0584214 0.3900 Uiso
NAG N -0.23788 -0.17459 -0.08863 0.3735 Uiso
CAH C -0.229761 -0.190652 -0.0922847 0.3665 Uiso
OAE O -0.217259 -0.196531 -0.0830063 0.3653 Uiso
NAD N -0.235803 -0.199782 -0.106634 0.3612 Uiso
CAG C -0.227738 -0.256652 -0.00844224 0.4991 Uiso
CAE C -0.218972 -0.271446 -0.000701272 0.4953 Uiso
CAL C -0.222802 -0.288857 -0.0069318 0.5055 Uiso
OAD O -0.214306 -0.303233 0.000620356 0.5333 Uiso
CAF C -0.235209 -0.291486 -0.0209168 0.4773 Uiso
CAH C -0.244029 -0.276692 -0.0286173 0.4732 Uiso
CAM C -0.240307 -0.259187 -0.0224002 0.4383 Uiso
CAI C -0.250003 -0.243166 -0.0307076 0.4028 Uiso
CAN C -0.236666 -0.229437 -0.0385565 0.3765 Uiso
CAA C -0.222829 -0.239147 -0.0513682 0.3525 Uiso
NAJ N -0.246551 -0.215452 -0.0487654 0.3759 Uiso
CAK C -0.242977 -0.197583 -0.0473493 0.3810 Uiso
OAC O -0.231406 -0.191744 -0.0369786 0.3846 Uiso
NAB N -0.25266 -0.18639 -0.0577201 0.3979 Uiso
CAA C -0.132756 -0.216787 -0.0851641 0.3459 Uiso
CAI C -0.148993 -0.217839 -0.0721636 0.3437 Uiso
CAB C -0.144111 -0.22968 -0.055859 0.3211 Uiso
CAF C -0.154037 -0.198446 -0.0664725 0.3325 Uiso
CAJ C -0.17045 -0.197435 -0.0535934 0.3397 Uiso
CAC C -0.175143 -0.176882 -0.0496285 0.3331 Uiso
NAG N -0.1867 -0.206673 -0.0610781 0.3284 Uiso
CAH C -0.195992 -0.219323 -0.0518806 0.3279 Uiso
OAE O -0.191124 -0.224582 -0.0367089 0.3354 Uiso
NAD N -0.210773 -0.225864 -0.0598913 0.3304 Uiso
OAD O -0.213524 -0.123127 0.00267023 0.5050 Uiso
CAJ C -0.219121 -0.139135 0.00284555 0.4628 Uiso
OAE O -0.229505 -0.14608 -0.00863104 0.4846 Uiso
CAF C -0.213187 -0.151151 0.0186242 0.4297 Uiso
CAG C -0.222735 -0.16964 0.0167226 0.4003 Uiso
CAK C -0.209802 -0.18341 0.00780839 0.3687 Uiso
CAA C -0.217057 -0.203153 0.0106 0.3594 Uiso
NAH N -0.207496 -0.180483 -0.0119756 0.3589 Uiso
CAI C -0.191124 -0.178636 -0.0204717 0.3491 Uiso
OAC O -0.176707 -0.178164 -0.01207 0.3406 Uiso
NAB N -0.191461 -0.177179 -0.0385295 0.3373 Uiso
NAB N -0.166458 -0.317541 0.0137422 0.6084 Uiso
CAE C -0.173888 -0.299241 0.0151448 0.5314 Uiso
CAF C -0.159027 -0.285431 0.013014 0.4814 Uiso
CAG C -0.167186 -0.266632 0.0125959 0.4267 Uiso
CAH C -0.155143 -0.254562 0.000997964 0.4148 Uiso
CAK C -0.158771 -0.23494 0.00561018 0.3830 Uiso
CAA C -0.144246 -0.222452 -0.00338499 0.3664 Uiso
NAI N -0.176882 -0.229383 -0.000768702 0.3730 Uiso
CAJ C -0.188723 -0.220011 0.00960203 0.3588 Uiso
OAD O -0.185446 -0.2161 0.0255425 0.3563 Uiso
NAC N -0.204245 -0.215196 0.00175318 0.3440 Uiso
CAA C -0.126755 -0.121725 0.013486 0.3583 Uiso
CAI C -0.12871 -0.142142 0.0159944 0.3640 Uiso
CAB C -0.111286 -0.149802 0.0240725 0.3431 Uiso
CAF C -0.145244 -0.145865 0.0283206 0.3668 Uiso
CAJ C -0.147294 -0.166026 0.0329598 0.3605 Uiso
CAC C -0.163531 -0.168224 0.0461626 0.3502 Uiso
NAG N -0.151003 -0.177489 0.0169384 0.3678 Uiso
CAH C -0.144004 -0.194414 0.0146997 0.3645 Uiso
OAE O -0.13308 -0.200847 0.025556 0.3584 Uiso
NAD N -0.149304 -0.203666 -9.4402e-05 0.3615 Uiso
CAA C -0.16809 -0.241238 0.0808755 0.3873 Uiso
CAG C -0.154253 -0.229626 0.0709498 0.3886 Uiso
CAB C -0.141616 -0.241642 0.0586236 0.3984 Uiso
NAE N -0.163356 -0.215992 0.0595002 0.3774 Uiso
CAF C -0.159148 -0.19819 0.0595677 0.3707 Uiso
OAD O -0.147645 -0.192095 0.0698035 0.3987 Uiso
NAC N -0.168022 -0.187361 0.0479967 0.3493 Uiso
CAA C -0.0668501 -0.181117 0.0136883 0.3564 Uiso
CAM C -0.0759801 -0.195992 0.0248682 0.3693 Uiso
CAB C -0.0629122 -0.211986 0.026972 0.3732 Uiso
CAH C -0.0810643 -0.18786 0.0432766 0.3712 Uiso
CAN C -0.0880501 -0.201966 0.0566412 0.3826 Uiso
NAJ N -0.105002 -0.209518 0.0498712 0.3916 Uiso
CAL C -0.113795 -0.223247 0.0579089 0.4172 Uiso
OAF O -0.107915 -0.230395 0.0717185 0.4584 Uiso
NAD N -0.129182 -0.228925 0.0500465 0.4101 Uiso
CAG C -0.0913946 -0.192149 0.0747934 0.3905 Uiso
NAI N -0.108576 -0.181602 0.0743753 0.3963 Uiso
CAK C -0.109398 -0.163477 0.0765465 0.3995 Uiso
OAE O -0.095845 -0.154442 0.0790414 0.4451 Uiso
NAC N -0.125501 -0.155642 0.0759936 0.4016 Uiso
OAF O 0.0276868 -0.106998 -0.0267697 0.7431 Uiso
CAJ C 0.0350906 -0.0945638 -0.0349153 0.8003 Uiso
NAH N 0.0511794 -0.088158 -0.0296153 0.9213 Uiso
CAL C 0.0612399 -0.094874 -0.013958 1.0088 Uiso
CAC C 0.0687247 -0.113808 -0.01737 0.9912 Uiso
CAD C 0.0765465 -0.0817521 -0.00975038 1.0356 Uiso
NAI N 0.0275654 -0.0865666 -0.0494397 0.7376 Uiso
CAM C 0.0104112 -0.0921633 -0.0576661 0.6621 Uiso
CAE C 0.0137827 -0.0975308 -0.0774231 0.5552 Uiso
CAG C -0.00283206 -0.0766814 -0.0556702 0.6875 Uiso
CAK C -0.0203504 -0.0842066 -0.0481046 0.7244 Uiso
CAB C -0.0221845 -0.0801743 -0.0280104 0.7184 Uiso
CAA C -0.0365605 -0.0774501 -0.058799 0.7832 Uiso
OAD O 0.056803 -0.190476 -0.122655 0.6576 Uiso
CAJ C 0.0620626 -0.176181 -0.115103 0.6834 Uiso
OAE O 0.0764117 -0.167887 -0.118542 0.7412 Uiso
CAF C 0.0497499 -0.167874 -0.10043 0.5935 Uiso
CAG C 0.0608758 -0.162452 -0.0836132 0.5204 Uiso
CAK C 0.048199 -0.154131 -0.0694799 0.4701 Uiso
CAA C 0.054861 -0.156991 -0.0495341 0.4546 Uiso
NAH N 0.0460951 -0.134685 -0.0728649 0.4592 Uiso
CAI C 0.0298715 -0.126404 -0.0742944 0.4684 Uiso
OAC O 0.0155089 -0.134752 -0.0731615 0.4085 Uiso
NAB N 0.0301277 -0.108616 -0.0771669 0.4985 Uiso
NAB N 0.00167226 -0.168359 0.0618603 0.6947 Uiso
CAE C 0.00829389 -0.161751 0.0442745 0.6409 Uiso
CAF C -0.00658117 -0.162722 0.0300468 0.5861 Uiso
CAG C 0.00184758 -0.160807 0.0113687 0.5155 Uiso
CAH C -0.00856361 -0.146809 0.000350636 0.4523 Uiso
CAK C -0.00498982 -0.150113 -0.01973 0.4098 Uiso
CAA C -0.018813 -0.139324 -0.0319214 0.3902 Uiso
NAI N 0.013513 -0.144543 -0.0247468 0.4077 Uiso
CAJ C 0.0255829 -0.155237 -0.0336476 0.4192 Uiso
OAD O 0.022171 -0.171083 -0.037545 0.4053 Uiso
NAC N 0.0416717 -0.147793 -0.0378957 0.4277 Uiso
CAA C -0.0325552 -0.159742 -0.133147 0.4301 Uiso
CAI C -0.0326091 -0.161562 -0.112527 0.4255 Uiso
CAB C -0.0502893 -0.170584 -0.106364 0.4207 Uiso
CAF C -0.0162237 -0.172742 -0.107011 0.4067 Uiso
CAJ C -0.0162911 -0.176977 -0.086688 0.3883 Uiso
CAC C -0.00113282 -0.191326 -0.0830468 0.3879 Uiso
NAG N -0.0119216 -0.161023 -0.0756699 0.3760 Uiso
CAH C -0.0198514 -0.157314 -0.0595811 0.3762 Uiso
OAE O -0.0322315 -0.166673 -0.053499 0.3724 Uiso
NAD N -0.0136883 -0.142979 -0.050613 0.3623 Uiso
CAG C -0.0222789 -0.241278 0.00629796 0.4799 Uiso
CAE C -0.031301 -0.249154 0.0208763 0.4784 Uiso
CAL C -0.0275384 -0.243274 0.0384081 0.5004 Uiso
OAD O -0.0363043 -0.250894 0.0526493 0.5289 Uiso
CAF C -0.0148616 -0.229505 0.0413481 0.4894 Uiso
CAH C -0.00574504 -0.221642 0.0267562 0.4820 Uiso
CAM C -0.0094402 -0.227549 0.00914351 0.4568 Uiso
CAI C 0.000485496 -0.219147 -0.0066486 0.4101 Uiso
CAN C -0.0127847 -0.211474 -0.0205796 0.3855 Uiso
CAA C -0.0267293 -0.19873 -0.0109237 0.3617 Uiso
NAJ N -0.00292646 -0.201252 -0.0346455 0.3641 Uiso
CAK C -0.006743 -0.202506 -0.0524605 0.3767 Uiso
OAC O -0.0186107 -0.212715 -0.0582325 0.3717 Uiso
NAB N 0.00293995 -0.192162 -0.0636944 0.3819 Uiso
CAA C -0.117962 -0.165622 -0.0326631 0.3549 Uiso
CAI C -0.101307 -0.178069 -0.0317595 0.3421 Uiso
CAB C -0.105649 -0.194616 -0.0200402 0.3218 Uiso
CAF C -0.0961417 -0.183423 -0.0511794 0.3284 Uiso
CAJ C -0.0798506 -0.19641 -0.0522448 0.3323 Uiso
CAC C -0.0752923 -0.200375 -0.0729323 0.3298 Uiso
NAG N -0.0635325 -0.189168 -0.0431013 0.3278 Uiso
CAH C -0.0539979 -0.1985 -0.030384 0.3321 Uiso
OAE O -0.0588664 -0.213591 -0.0248412 0.3238 Uiso
NAD N -0.0390015 -0.190544 -0.0242478 0.3390 Uiso
OAD O -0.0367628 -0.253726 -0.127186 0.5231 Uiso
CAJ C -0.0311257 -0.253388 -0.111219 0.4919 Uiso
OAE O -0.0210786 -0.241453 -0.104516 0.5066 Uiso
CAF C -0.0367494 -0.268992 -0.0988119 0.4487 Uiso
CAG C -0.0272687 -0.266389 -0.080417 0.4134 Uiso
CAK C -0.0404175 -0.257758 -0.0668231 0.3663 Uiso
CAA C -0.0332025 -0.260563 -0.0469852 0.3623 Uiso
NAH N -0.042818 -0.237947 -0.0696956 0.3606 Uiso
CAI C -0.0592035 -0.229437 -0.0714084 0.3418 Uiso
OAC O -0.0736336 -0.237812 -0.0720287 0.3383 Uiso
NAB N -0.0588799 -0.211366 -0.0727165 0.3280 Uiso
NAB N -0.0864722 -0.265418 0.0676593 0.5745 Uiso
CAE C -0.080889 -0.270812 0.0493857 0.5264 Uiso
CAF C -0.0858923 -0.256288 0.0358053 0.4647 Uiso
CAG C -0.0846921 -0.263759 0.0166417 0.4229 Uiso
CAH C -0.0957371 -0.251312 0.00430203 0.4117 Uiso
CAK C -0.0916509 -0.255479 -0.0154415 0.3907 Uiso
CAA C -0.106094 -0.246349 -0.0279969 0.3727 Uiso
NAI N -0.0734043 -0.248884 -0.0207954 0.3835 Uiso
CAJ C -0.0614422 -0.259255 -0.0301008 0.3546 Uiso
OAD O -0.0647867 -0.275087 -0.0341196 0.3599 Uiso
NAC N -0.0458659 -0.251554 -0.0348748 0.3407 Uiso
CAA C -0.12337 -0.264123 -0.128791 0.3449 Uiso
CAI C -0.120781 -0.265499 -0.10832 0.3577 Uiso
CAB C -0.138272 -0.272242 -0.0998234 0.3516 Uiso
CAF C -0.104908 -0.278486 -0.104409 0.3546 Uiso
CAJ C -0.102817 -0.28299 -0.0841661 0.3504 Uiso
CAC C -0.0864722 -0.296139 -0.0819274 0.3417 Uiso
NAG N -0.0991221 -0.266807 -0.0728379 0.3646 Uiso
CAH C -0.106067 -0.26438 -0.055886 0.3741 Uiso
OAE O -0.116843 -0.275209 -0.0491969 0.3707 Uiso
NAD N -0.100848 -0.249558 -0.0467694 0.3667 Uiso
CAA C -0.0821163 -0.329962 -0.008186 0.3976 Uiso
CAG C -0.0960473 -0.320508 -0.020202 0.3886 Uiso
CAB C -0.109115 -0.308384 -0.00853664 0.4005 Uiso
NAE N -0.0869038 -0.309032 -0.0339308 0.3812 Uiso
CAF C -0.0909766 -0.309234 -0.0518537 0.3722 Uiso
OAD O -0.102399 -0.319524 -0.0580303 0.3863 Uiso
NAC N -0.0820219 -0.297717 -0.0627504 0.3475 Uiso
CAA C -0.181333 -0.26295 -0.0684145 0.3784 Uiso
CAM C -0.173592 -0.274966 -0.0536608 0.3840 Uiso
CAB C -0.187415 -0.276625 -0.0381519 0.3876 Uiso
CAH C -0.169802 -0.29332 -0.06213 0.3873 Uiso
CAN C -0.162358 -0.306672 -0.0483608 0.3935 Uiso
NAJ N -0.145447 -0.299713 -0.0410244 0.3948 Uiso
CAL C -0.136869 -0.307616 -0.0272147 0.4153 Uiso
OAF O -0.143127 -0.321142 -0.0199188 0.4366 Uiso
NAD N -0.121387 -0.299902 -0.0215641 0.4147 Uiso
CAG C -0.158852 -0.324797 -0.0583135 0.4060 Uiso
NAI N -0.141495 -0.324365 -0.0684549 0.3955 Uiso
CAK C -0.140268 -0.326563 -0.0864587 0.4022 Uiso
OAE O -0.153525 -0.329153 -0.095872 0.4383 Uiso
NAC N -0.124017 -0.325997 -0.0938356 0.4174 Uiso
O O -0.209154 -0.235304 0.0494397 0.4456 Uiso
O O -0.207212 -0.270084 0.0546857 0.5598 Uiso
O O -0.215897 -0.300293 0.0372214 0.7047 Uiso
O O -0.214144 -0.320859 -0.0675514 0.5578 Uiso
O O -0.105487 -0.357352 -0.0557646 0.5172 Uiso
O O -0.0403097 -0.298823 -0.0135265 0.4375 Uiso
O O -0.0430608 -0.305026 0.0204313 0.6086 Uiso
O O -0.0339308 -0.288277 0.0507748 0.6618 Uiso
O O -0.0355626 -0.183585 0.0709094 0.5417 Uiso
O O -0.143208 -0.19378 0.10809 0.5254 Uiso
O O -0.127335 -0.228723 0.111812 0.8487 Uiso
O O -0.115953 -0.172203 0.125137 0.7180 Uiso
O O -0.0474437 -0.220172 0.0806867 0.7531 Uiso
O O -0.124341 -0.362719 -0.0223868 0.7626 Uiso
O O -0.160928 -0.371647 -0.07509 0.8760 Uiso
O O -0.125528 -0.378363 -0.0803091 0.7167 Uiso
O O -0.0142412 -0.30272 0.0799585 0.8362 Uiso
O O -0.202196 -0.333104 -0.0336206 0.8753 Uiso
O O -0.263031 -0.330056 -0.0493183 0.8843 Uiso
O O -0.117706 -0.366671 -0.123761 0.8130 Uiso
CAA C -0.104233 -0.0368842 -0.112986 0.9119 Uiso
CAE C -0.0873353 -0.0486575 -0.1137 0.9233 Uiso
CAF C -0.0918666 -0.0668636 -0.12252 0.9225 Uiso
CAG C -0.0768297 -0.0723119 -0.135656 0.8629 Uiso
CAH C -0.0595407 -0.0768837 -0.125218 0.8236 Uiso
CAI C -0.0440857 -0.0651509 -0.132163 0.7781 Uiso
CAJ C -0.0263786 -0.0755486 -0.131502 0.7295 Uiso
CAK C -0.0130275 -0.0652857 -0.11981 0.7244 Uiso
CAL C 0.00219822 -0.0580707 -0.131542 0.7491 Uiso
CAM C 0.0200672 -0.0613478 -0.121981 0.8064 Uiso
CAN C 0.033216 -0.0458794 -0.125946 0.8854 Uiso
CAO C 0.0511119 -0.0534315 -0.133228 0.9427 Uiso
CAP C 0.062602 -0.0607544 -0.117625 1.0627 Uiso
CAQ C 0.0603094 -0.081361 -0.116425 1.1504 Uiso
CAR C 0.077531 -0.0899921 -0.109007 1.2241 Uiso
CAS C 0.0730132 -0.100336 -0.0916104 1.2893 Uiso
NAT N 0.0801608 -0.0915834 -0.07509 1.3595 Uiso
CAC C 0.0682661 -0.0767623 -0.0691158 1.3146 Uiso
CAD C 0.0810239 -0.105285 -0.0608353 1.3254 Uiso
CAB C 0.0985422 -0.0844763 -0.078057 1.4248 Uiso
CAA C -0.151583 -0.140578 -0.219633 0.9259 Uiso
CAE C -0.166862 -0.134536 -0.207185 0.9070 Uiso
CAF C -0.159027 -0.128643 -0.188966 0.8959 Uiso
CAG C -0.172338 -0.116087 -0.179323 0.8322 Uiso
CAH C -0.188413 -0.127025 -0.17223 0.8109 Uiso
CAI C -0.205635 -0.115885 -0.174172 0.7678 Uiso
CAJ C -0.220402 -0.127416 -0.182425 0.7242 Uiso
CAK C -0.238581 -0.118825 -0.178501 0.7174 Uiso
CAL C -0.25324 -0.129317 -0.188319 0.7456 Uiso
CAM C -0.268479 -0.116533 -0.193214 0.8075 Uiso
CAN C -0.283934 -0.127106 -0.20167 0.8905 Uiso
CAO C -0.301844 -0.119324 -0.195008 0.9574 Uiso
CAP C -0.313334 -0.134455 -0.186862 1.0707 Uiso
CAQ C -0.307332 -0.138258 -0.167307 1.1136 Uiso
CAR C -0.320953 -0.15076 -0.157921 1.1695 Uiso
CAS C -0.318108 -0.170396 -0.164313 1.2343 Uiso
NAT N -0.333104 -0.18256 -0.159256 1.3485 Uiso
CAC C -0.33359 -0.197772 -0.172041 1.3488 Uiso
CAD C -0.330178 -0.189519 -0.140929 1.2940 Uiso
CAB C -0.350649 -0.173147 -0.159944 1.3949 Uiso

#END

# start Validation Reply Form
_vrf_EXPT005_0001                
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_DIFF003_0001                
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_ATOM007_0001                
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM001_0001                
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM002_0001                
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM003_0001                
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM006_0001                
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM007_0001                
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM008_0001                
;
PROBLEM: _geom_angle is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_LABEL01_0001                
;
PROBLEM: An _atom_site_label occurs more than once in the atom list.
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT029_0001                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT043_0001                
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..    1987.25 Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT070_0001                
;
PROBLEM: Duplicate Atomic Label on INPUT ................        CAG Note  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT183_0001                
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT184_0001                
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT185_0001                
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT197_0001                
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add   
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT198_0001                
;
PROBLEM: Missing _diffrn_ambient_temperature   Datum ....     Please Add   
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT202_0001                
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........         60 Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT602_0001                
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT699_0001                
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT880_0001                
;
PROBLEM: No datum for _diffrn_reflns_number supplied ....     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT881_0001                
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_0001_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2298233'
loop_
_audit_author_name
_audit_author_address
'Jeremie Buratto'
;CNRS
France
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 41 3 2'
_symmetry_Int_Tables_number      214
_space_group_name_Hall           'I 4bd 2c 3'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 z,x,y
6 1/2+z,1/2-x,-y
7 1/2-z,-x,1/2+y
8 -z,1/2+x,1/2-y
9 y,z,x
10 -y,1/2+z,1/2-x
11 1/2+y,1/2-z,-x
12 1/2-y,-z,1/2+x
13 3/4+y,1/4+x,1/4-z
14 3/4-y,3/4-x,3/4-z
15 1/4+y,1/4-x,3/4+z
16 1/4-y,3/4+x,1/4+z
17 3/4+x,1/4+z,1/4-y
18 1/4-x,3/4+z,1/4+y
19 3/4-x,3/4-z,3/4-y
20 1/4+x,1/4-z,3/4+y
21 3/4+z,1/4+y,1/4-x
22 1/4+z,1/4-y,3/4+x
23 1/4-z,3/4+y,1/4+x
24 3/4-z,3/4-y,3/4-x
25 1/2+x,1/2+y,1/2+z
26 -x,1/2-y,z
27 1/2-x,y,-z
28 x,-y,1/2-z
29 1/2+z,1/2+x,1/2+y
30 z,-x,1/2-y
31 -z,1/2-x,y
32 1/2-z,x,-y
33 1/2+y,1/2+z,1/2+x
34 1/2-y,z,-x
35 y,-z,1/2-x
36 -y,1/2-z,x
37 1/4+y,3/4+x,3/4-z
38 1/4-y,1/4-x,1/4-z
39 3/4+y,3/4-x,1/4+z
40 3/4-y,1/4+x,3/4+z
41 1/4+x,3/4+z,3/4-y
42 3/4-x,1/4+z,3/4+y
43 1/4-x,1/4-z,1/4-y
44 3/4+x,3/4-z,1/4+y
45 1/4+z,3/4+y,3/4-x
46 3/4+z,3/4-y,1/4+x
47 3/4-z,1/4+y,3/4+x
48 1/4-z,1/4-y,1/4-x
_cell_length_a                   73.76
_cell_length_b                   73.76
_cell_length_c                   73.76
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     401294
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_thermal_displace_type
O O -0.106355 -0.0197525 0.0201457 1.1215 Uiso
C C -0.0981934 -0.0310184 0.0295407 1.2874 Uiso
N N -0.0962411 -0.0295407 0.0478427 1.4333 Uiso
C2 C -0.101176 -0.0126216 0.0577664 1.5065 Uiso
C3 C -0.114638 -0.000772749 0.0468394 1.4574 Uiso
C1 C -0.109744 -0.0177326 0.0760954 1.3176 Uiso
O O -0.132208 -0.0729367 0.0146822 0.5378 Uiso
C C -0.124602 -0.0743466 0.0292967 0.6866 Uiso
N2 N -0.106612 -0.0775054 0.0298254 0.6449 Uiso
C2 C -0.0955362 -0.0772749 0.0130961 0.7271 Uiso
CA C -0.089544 -0.0573326 0.00923232 0.9819 Uiso
N1 N -0.0883916 -0.046609 0.0264633 1.0364 Uiso
CB C -0.071581 -0.0575224 -0.00103033 0.9531 Uiso
CG C -0.0744957 -0.0512726 -0.020688 1.1139 Uiso
CD2 C -0.0834162 -0.0324419 -0.0209862 0.9707 Uiso
CD1 C -0.0864937 -0.0649651 -0.030693 1.1898 Uiso
OE1 O -0.179156 -0.119288 0.0676901 1.3419 Uiso
CD C -0.179481 -0.111533 0.0525876 1.1532 Uiso
OE2 O -0.191872 -0.112781 0.0408608 1.3715 Uiso
CB C -0.162128 -0.0828197 0.0577528 0.7290 Uiso
CG C -0.162494 -0.100756 0.0474902 0.8166 Uiso
CA C -0.153004 -0.0686391 0.0459582 0.6744 Uiso
N1 N -0.133333 -0.0726655 0.0453075 0.7195 Uiso
C2 C -0.156366 -0.0496864 0.053523 0.6650 Uiso
N2 N -0.147215 -0.0374715 0.0407659 0.6411 Uiso
C C -0.155404 -0.0320216 0.0252838 0.6890 Uiso
O O -0.171632 -0.03556 0.0227215 0.6131 Uiso
O O -0.165436 -0.0526825 -0.0333638 0.5546 Uiso
C C -0.155783 -0.059461 -0.0214878 0.5639 Uiso
N2 N -0.142416 -0.0497813 -0.0136383 0.5470 Uiso
C2 C -0.138851 -0.0305575 -0.0181799 0.6124 Uiso
CA C -0.149954 -0.0185595 -0.00489408 0.6079 Uiso
N1 N -0.144138 -0.0235214 0.0134757 0.6164 Uiso
CB C -0.147419 0.00138281 -0.0094899 0.7214 Uiso
CG C -0.161599 0.0124724 0.000691407 0.9071 Uiso
CD C -0.162616 0.0315065 -0.00736145 1.1428 Uiso
CE C -0.151405 0.0443043 0.00433824 1.4970 Uiso
NZ N -0.161098 0.048629 0.0213387 1.8717 Uiso
O O -0.212181 -0.0585934 -0.0181393 0.5490 Uiso
C C -0.20242 -0.0516386 -0.00643957 0.5216 Uiso
N2 N -0.190977 -0.0621182 0.00311811 0.5105 Uiso
C2 C -0.188998 -0.0814233 -0.000908319 0.5533 Uiso
CA C -0.175767 -0.0856938 -0.0165802 0.5508 Uiso
N1 N -0.159119 -0.0754176 -0.0134485 0.5428 Uiso
CB C -0.173462 -0.106558 -0.0162413 0.5774 Uiso
CG C -0.161627 -0.112889 -0.0318183 0.6272 Uiso
CD2 C -0.169259 -0.106111 -0.0500796 0.6832 Uiso
CD1 C -0.161261 -0.133658 -0.0318183 0.6548 Uiso
O O -0.214607 -0.0246873 -0.0583629 0.5051 Uiso
C C -0.199356 -0.0297847 -0.053523 0.5070 Uiso
N2 N -0.19152 -0.0245382 -0.0381765 0.4948 Uiso
C2 C -0.19899 -0.0106287 -0.0255414 0.5497 Uiso
CA C -0.212072 -0.0201864 -0.0122962 0.5179 Uiso
N1 N -0.201864 -0.0340145 -0.00203355 0.4925 Uiso
CB C -0.220491 -0.00618199 0.00101677 0.6515 Uiso
CG C -0.227161 0.00905608 -0.00837823 0.7242 Uiso
CD2 C -0.220233 0.026409 -0.00471784 0.7661 Uiso
CE1 C -0.227744 0.0415658 -0.0135434 0.7887 Uiso
CZ C -0.241843 0.0393695 -0.0263006 0.8089 Uiso
OH O -0.249218 0.0541195 -0.0349771 0.8521 Uiso
CE2 C -0.248446 0.0220979 -0.0300965 0.7312 Uiso
CD1 C -0.241613 0.0070632 -0.0205795 0.7479 Uiso
O O -0.23741 -0.0723673 -0.0739128 0.4843 Uiso
C C -0.230157 -0.0717708 -0.0590678 0.5297 Uiso
N2 N -0.212208 -0.0724215 -0.0579019 0.4681 Uiso
C2 C -0.200983 -0.0716081 -0.0744686 0.4753 Uiso
CA C -0.197024 -0.0512861 -0.0790373 0.4646 Uiso
N1 N -0.189066 -0.041037 -0.0638128 0.4556 Uiso
CB C -0.183819 -0.0510285 -0.0954955 0.4604 Uiso
CG C -0.178166 -0.0317505 -0.101027 0.5213 Uiso
CD2 C -0.19419 -0.0203084 -0.106124 0.5214 Uiso
CD1 C -0.165585 -0.0331333 -0.117878 0.5495 Uiso
OE1 O -0.249842 -0.126622 -0.0342314 0.7027 Uiso
CD C -0.251523 -0.110069 -0.0297169 0.5953 Uiso
OE2 O -0.241992 -0.101786 -0.0178681 0.6253 Uiso
CB C -0.268415 -0.0808133 -0.028429 0.5888 Uiso
CG C -0.268212 -0.0999829 -0.0368479 0.6252 Uiso
CA C -0.258722 -0.0671072 -0.041254 0.5407 Uiso
N1 N -0.239267 -0.071703 -0.0427317 0.4927 Uiso
C2 C -0.260701 -0.0481409 -0.0334316 0.5294 Uiso
N2 N -0.252106 -0.0348279 -0.0458362 0.5209 Uiso
C C -0.260823 -0.028551 -0.0604371 0.5437 Uiso
O O -0.276509 -0.0333231 -0.063501 0.5625 Uiso
O O -0.275844 -0.0476393 -0.118027 0.5753 Uiso
C C -0.264972 -0.0547025 -0.107453 0.5744 Uiso
N2 N -0.25056 -0.0455244 -0.101217 0.4936 Uiso
C2 C -0.246941 -0.0266802 -0.104891 0.5188 Uiso
CA C -0.256878 -0.0147771 -0.0905608 0.5462 Uiso
N1 N -0.250303 -0.0189391 -0.0722588 0.5592 Uiso
CB C -0.253069 0.00509743 -0.0954955 0.6151 Uiso
CG C -0.263074 0.0180308 -0.0825215 0.6208 Uiso
CD C -0.260755 0.037336 -0.0895033 0.7346 Uiso
CE C -0.271384 0.0502016 -0.0776003 0.9739 Uiso
NZ N -0.26203 0.067785 -0.0764479 1.1362 Uiso
O O -0.321409 -0.0584713 -0.10222 0.5749 Uiso
C C -0.31177 -0.0517064 -0.0904387 0.5918 Uiso
N2 N -0.298918 -0.0619013 -0.0820063 0.5481 Uiso
C2 C -0.295895 -0.0805015 -0.0870766 0.5507 Uiso
CA C -0.28265 -0.0830231 -0.103115 0.5365 Uiso
N1 N -0.266788 -0.0709709 -0.0998744 0.5375 Uiso
CB C -0.278556 -0.103223 -0.103887 0.5823 Uiso
CG C -0.266029 -0.107656 -0.119979 0.5522 Uiso
CD2 C -0.27354 -0.0990746 -0.137021 0.5575 Uiso
CD1 C -0.265012 -0.128059 -0.122623 0.5574 Uiso
O O -0.322589 -0.0177054 -0.143813 0.6515 Uiso
C C -0.308706 -0.0251889 -0.138485 0.6435 Uiso
N2 N -0.300694 -0.0199559 -0.122596 0.5787 Uiso
C2 C -0.309981 -0.00814776 -0.109229 0.6535 Uiso
CA C -0.321952 -0.0207287 -0.0970952 0.6559 Uiso
CB C -0.331591 -0.009395 -0.0827248 0.7104 Uiso
N1 N -0.310726 -0.0338383 -0.0871173 0.5446 Uiso
CD2 C -0.264619 -0.0681782 -0.181596 0.5984 Uiso
CG C -0.276075 -0.0532112 -0.173069 0.5826 Uiso
CD1 C -0.277607 -0.037214 -0.186558 0.6640 Uiso
CB C -0.294756 -0.0614539 -0.168703 0.6096 Uiso
CA C -0.307541 -0.0477613 -0.160366 0.5726 Uiso
N1 N -0.301833 -0.0401016 -0.143203 0.5366 Uiso
C2 C -0.325571 -0.0575359 -0.157505 0.6182 Uiso
N2 N -0.324853 -0.0687611 -0.141101 0.5806 Uiso
C C -0.326385 -0.0866699 -0.141454 0.6201 Uiso
O O -0.328337 -0.0951024 -0.155702 0.6948 Uiso
N3 N -0.325436 -0.0948583 -0.125389 0.6553 Uiso
O O -0.358772 -0.0547296 -0.106084 0.6865 Uiso
O O -0.140722 -0.110612 0.0807997 0.9657 Uiso
O O -0.198691 -0.0136248 0.0425554 0.6957 Uiso
O O -0.197254 0.0196576 0.0401829 0.8950 Uiso
O O -0.306036 0.0410506 -0.108836 1.1340 Uiso
O O -0.111967 0.0635281 -0.004162 1.2247 Uiso
O O -0.196604 0.0757701 0.00714454 1.0459 Uiso
O O -0.210879 0.0509608 0.0358176 0.9772 Uiso
O O -0.376275 -0.073262 -0.135529 0.9581 Uiso
C01 C -0.112577 -0.0943567 -0.0501473 1.0326 Uiso
C02 C -0.126433 -0.0855853 -0.0631485 1.0589 Uiso
C03 C -0.117756 -0.0693983 -0.0730722 1.0125 Uiso
C04 C -0.125307 -0.0515437 -0.0654668 1.0114 Uiso
C05 C -0.123138 -0.0363328 -0.0794711 1.0214 Uiso
C06 C -0.13336 -0.0194407 -0.0729909 0.9262 Uiso
C07 C -0.121118 -0.00833755 -0.0605862 0.9289 Uiso
C08 C -0.127097 0.0115234 -0.0605727 0.9809 Uiso
C09 C -0.110774 0.0234943 -0.0557464 1.2031 Uiso
C10 C -0.116848 0.038895 -0.043396 1.4232 Uiso
C11 C -0.130161 0.0512455 -0.0535637 1.4884 Uiso
C12 C -0.135746 0.0670665 -0.0411319 1.7993 Uiso
O13 O -0.153099 0.0741568 -0.0466496 1.8202 Uiso
C14 C -0.166073 0.0729231 -0.0321165 1.7824 Uiso
C15 C -0.181799 0.0860598 -0.0356685 1.7593 Uiso
O16 O -0.198719 0.0763937 -0.0353838 1.6281 Uiso
C17 C -0.213577 0.0890424 -0.0358854 1.5695 Uiso
C18 C -0.225643 0.0853006 -0.052452 1.3324 Uiso
O19 O -0.225466 0.100701 -0.0643686 1.4950 Uiso

# start Validation Reply Form
_vrf_EXPT005_0001                
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_DIFF003_0001                
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_ATOM007_0001                
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM001_0001                
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM002_0001                
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM003_0001                
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM006_0001                
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM007_0001                
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM008_0001                
;
PROBLEM: _geom_angle is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_LABEL01_0001                
;
PROBLEM: An _atom_site_label occurs more than once in the atom list.
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT029_0001                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT043_0001                
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..    3938.42 Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT070_0001                
;
PROBLEM: Duplicate Atomic Label on INPUT ................          O Note  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT183_0001                
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT184_0001                
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT185_0001                
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT197_0001                
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add   
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT198_0001                
;
PROBLEM: Missing _diffrn_ambient_temperature   Datum ....     Please Add   
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT242_0001                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C18 Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT602_0001                
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT699_0001                
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT880_0001                
;
PROBLEM: No datum for _diffrn_reflns_number supplied ....     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT881_0001                
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
# end Validation Reply Form


#END
_chemical_name_systematic        H1-C12E9
####################################################################### 
# 
# 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_0001_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2298232'
loop_
_audit_author_name
_audit_author_address
'Jeremie Buratto'
;CNRS
France
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 41 3 2'
_symmetry_Int_Tables_number      214
_space_group_name_Hall           'I 4bd 2c 3'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 z,x,y
6 1/2+z,1/2-x,-y
7 1/2-z,-x,1/2+y
8 -z,1/2+x,1/2-y
9 y,z,x
10 -y,1/2+z,1/2-x
11 1/2+y,1/2-z,-x
12 1/2-y,-z,1/2+x
13 3/4+y,1/4+x,1/4-z
14 3/4-y,3/4-x,3/4-z
15 1/4+y,1/4-x,3/4+z
16 1/4-y,3/4+x,1/4+z
17 3/4+x,1/4+z,1/4-y
18 1/4-x,3/4+z,1/4+y
19 3/4-x,3/4-z,3/4-y
20 1/4+x,1/4-z,3/4+y
21 3/4+z,1/4+y,1/4-x
22 1/4+z,1/4-y,3/4+x
23 1/4-z,3/4+y,1/4+x
24 3/4-z,3/4-y,3/4-x
25 1/2+x,1/2+y,1/2+z
26 -x,1/2-y,z
27 1/2-x,y,-z
28 x,-y,1/2-z
29 1/2+z,1/2+x,1/2+y
30 z,-x,1/2-y
31 -z,1/2-x,y
32 1/2-z,x,-y
33 1/2+y,1/2+z,1/2+x
34 1/2-y,z,-x
35 y,-z,1/2-x
36 -y,1/2-z,x
37 1/4+y,3/4+x,3/4-z
38 1/4-y,1/4-x,1/4-z
39 3/4+y,3/4-x,1/4+z
40 3/4-y,1/4+x,3/4+z
41 1/4+x,3/4+z,3/4-y
42 3/4-x,1/4+z,3/4+y
43 1/4-x,1/4-z,1/4-y
44 3/4+x,3/4-z,1/4+y
45 1/4+z,3/4+y,3/4-x
46 3/4+z,3/4-y,1/4+x
47 3/4-z,1/4+y,3/4+x
48 1/4-z,1/4-y,1/4-x
_cell_length_a                   73.977
_cell_length_b                   73.977
_cell_length_c                   73.977
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     404846
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_thermal_displace_type
O O -0.107576 -0.0254003 0.0278065 0.9299 Uiso
C C -0.0961535 -0.0358903 0.0341735 1.0111 Uiso
N N -0.0899488 -0.0344844 0.0513684 1.2487 Uiso
C2 C -0.096897 -0.0200742 0.0634535 1.2437 Uiso
C3 C -0.113375 -0.0271847 0.0739164 1.1915 Uiso
C1 C -0.0820948 -0.0144372 0.0768633 1.3126 Uiso
O O -0.132922 -0.0745112 0.0159377 0.5380 Uiso
C C -0.126015 -0.0762821 0.0309021 0.5904 Uiso
N2 N -0.108076 -0.0789451 0.0319971 0.6045 Uiso
C2 C -0.0972755 -0.0796886 0.0154376 0.6409 Uiso
CA C -0.0896784 -0.0606417 0.0111794 0.7764 Uiso
N1 N -0.0858663 -0.0501788 0.0282256 0.8117 Uiso
CB C -0.0727674 -0.0633453 -8.1108e-05 0.8791 Uiso
CG C -0.0731189 -0.0513549 -0.0169786 1.0171 Uiso
CD2 C -0.0837035 -0.0340113 -0.0133828 0.8690 Uiso
CD1 C -0.0817974 -0.0616286 -0.0326054 1.1309 Uiso
OE1 O -0.170976 -0.119215 0.0729837 1.2858 Uiso
CD C -0.175315 -0.113335 0.0576408 1.0959 Uiso
OE2 O -0.189198 -0.117377 0.0487865 1.0126 Uiso
CB C -0.162878 -0.0822705 0.0588168 0.7276 Uiso
CG C -0.162311 -0.100304 0.0488946 0.7440 Uiso
CA C -0.153619 -0.0684957 0.0470291 0.5769 Uiso
N1 N -0.134423 -0.0732405 0.046583 0.6937 Uiso
C2 C -0.156849 -0.0495705 0.0540179 0.5791 Uiso
N2 N -0.147698 -0.0381748 0.0407703 0.6050 Uiso
C C -0.155471 -0.0329704 0.0253057 0.5808 Uiso
O O -0.171314 -0.0374043 0.0221019 0.5849 Uiso
O O -0.166001 -0.0528824 -0.0327541 0.5254 Uiso
C C -0.156511 -0.0601686 -0.0212097 0.5208 Uiso
N2 N -0.142615 -0.0508953 -0.0136532 0.5096 Uiso
C2 C -0.138641 -0.0321053 -0.0177762 0.5328 Uiso
CA C -0.149482 -0.0197633 -0.00467723 0.5086 Uiso
N1 N -0.144061 -0.0243865 0.01391 0.5479 Uiso
CB C -0.146062 -0.000189252 -0.00897595 0.5560 Uiso
CG C -0.161337 0.0103548 -0.000905706 0.6460 Uiso
CD C -0.154619 0.0286311 0.00474482 0.8758 Uiso
CE C -0.156403 0.0414462 -0.0110172 1.0269 Uiso
NZ N -0.160513 0.0598712 -0.00450149 1.0879 Uiso
O O -0.21203 -0.0582896 -0.0195876 0.5045 Uiso
C C -0.203568 -0.0517334 -0.00686714 0.5050 Uiso
N2 N -0.192632 -0.0623585 0.00293341 0.5052 Uiso
C2 C -0.189887 -0.0818245 -0.000324432 0.5015 Uiso
CA C -0.176721 -0.0864341 -0.016127 0.4847 Uiso
N1 N -0.159958 -0.0761739 -0.0132071 0.4886 Uiso
CB C -0.17545 -0.107279 -0.0169651 0.5256 Uiso
CG C -0.162432 -0.112862 -0.0317538 0.5380 Uiso
CD2 C -0.169597 -0.106644 -0.0504357 0.6127 Uiso
CD1 C -0.16004 -0.133571 -0.0314834 0.5573 Uiso
O O -0.21399 -0.0251976 -0.058952 0.4747 Uiso
C C -0.198998 -0.0304155 -0.0536259 0.4273 Uiso
N2 N -0.190928 -0.0243189 -0.0384587 0.4885 Uiso
C2 C -0.198863 -0.0105846 -0.026279 0.5099 Uiso
CA C -0.211908 -0.0194254 -0.0126258 0.4866 Uiso
N1 N -0.202135 -0.0339572 -0.0028523 0.4969 Uiso
CB C -0.219668 -0.00460964 0.000324432 0.5666 Uiso
CG C -0.227711 0.00996277 -0.00938149 0.6217 Uiso
CD2 C -0.222466 0.0279147 -0.00592088 0.6781 Uiso
CE1 C -0.231212 0.0422573 -0.0147076 0.6441 Uiso
CZ C -0.244838 0.0389183 -0.0273334 0.6628 Uiso
OH O -0.253598 0.0529635 -0.0356605 0.8415 Uiso
CE2 C -0.250137 0.0213044 -0.0306994 0.6225 Uiso
CD1 C -0.242026 0.00684011 -0.0212773 0.6129 Uiso
O O -0.237957 -0.0731459 -0.0740651 0.4695 Uiso
C C -0.229955 -0.0720915 -0.0594792 0.5108 Uiso
N2 N -0.211773 -0.0735109 -0.05856 0.4565 Uiso
C2 C -0.200837 -0.0722132 -0.075079 0.5058 Uiso
CA C -0.19643 -0.0518956 -0.0791749 0.4715 Uiso
N1 N -0.188914 -0.042068 -0.0631831 0.4586 Uiso
CB C -0.183223 -0.051855 -0.0956669 0.4506 Uiso
CG C -0.178154 -0.0323756 -0.10129 0.4518 Uiso
CD2 C -0.19447 -0.0212097 -0.106062 0.5184 Uiso
CD1 C -0.164784 -0.0331326 -0.117309 0.5115 Uiso
OE1 O -0.250218 -0.127678 -0.0336328 0.6354 Uiso
CD C -0.251624 -0.110929 -0.0296315 0.6049 Uiso
OE2 O -0.241972 -0.102412 -0.0183304 0.5912 Uiso
CB C -0.26844 -0.0815 -0.0287258 0.5326 Uiso
CG C -0.268454 -0.101047 -0.0363364 0.5459 Uiso
CA C -0.258099 -0.0681848 -0.0416084 0.4799 Uiso
N1 N -0.238633 -0.0723213 -0.0432711 0.4630 Uiso
C2 C -0.260154 -0.0489892 -0.0342005 0.5186 Uiso
N2 N -0.252313 -0.0351603 -0.0461234 0.4842 Uiso
C C -0.261154 -0.0286176 -0.0607634 0.5085 Uiso
O O -0.276592 -0.0337004 -0.0643457 0.5066 Uiso
O O -0.275564 -0.0481511 -0.11758 0.5450 Uiso
C C -0.264845 -0.0553968 -0.107252 0.5341 Uiso
N2 N -0.250407 -0.0460423 -0.100885 0.4562 Uiso
C2 C -0.246514 -0.0272658 -0.104589 0.4761 Uiso
CA C -0.256801 -0.0150996 -0.0910437 0.4915 Uiso
N1 N -0.250664 -0.0193713 -0.072497 0.5329 Uiso
CB C -0.253192 0.00439335 -0.0962887 0.5194 Uiso
CG C -0.26379 0.0168029 -0.0838251 0.5355 Uiso
CD C -0.260357 0.0359849 -0.0900975 0.6677 Uiso
CE C -0.269968 0.0493137 -0.0780529 0.8645 Uiso
NZ N -0.268914 0.0674413 -0.0861908 0.9855 Uiso
O O -0.32108 -0.0584924 -0.101601 0.5431 Uiso
C C -0.310819 -0.0513414 -0.0906247 0.5722 Uiso
N2 N -0.298248 -0.061615 -0.0821354 0.4901 Uiso
C2 C -0.295571 -0.0804997 -0.0865422 0.4936 Uiso
CA C -0.283013 -0.0835953 -0.103021 0.4858 Uiso
N1 N -0.266791 -0.0720509 -0.100087 0.5262 Uiso
CB C -0.27966 -0.103818 -0.104548 0.5184 Uiso
CG C -0.266223 -0.107806 -0.119918 0.5337 Uiso
CD2 C -0.272955 -0.0992492 -0.137424 0.5603 Uiso
CD1 C -0.264007 -0.128205 -0.122446 0.5392 Uiso
O O -0.321634 -0.0177086 -0.142723 0.6162 Uiso
C C -0.307643 -0.0250353 -0.137546 0.5692 Uiso
N2 N -0.30014 -0.019912 -0.121378 0.5333 Uiso
C2 C -0.309819 -0.0078134 -0.108901 0.5494 Uiso
CA C -0.321417 -0.0203987 -0.0967754 0.5711 Uiso
CB C -0.331421 -0.00905706 -0.0827437 0.6274 Uiso
N1 N -0.310089 -0.0334706 -0.0869478 0.5117 Uiso
CD2 C -0.264453 -0.0673061 -0.181452 0.5618 Uiso
CG C -0.276876 -0.0528148 -0.173436 0.5540 Uiso
CD1 C -0.278971 -0.0370664 -0.187022 0.5730 Uiso
CB C -0.295314 -0.0614799 -0.169151 0.5647 Uiso
CA C -0.308278 -0.048043 -0.160621 0.5371 Uiso
N1 N -0.301708 -0.0396888 -0.144007 0.5400 Uiso
C2 C -0.326095 -0.0582761 -0.156971 0.6146 Uiso
N2 N -0.324702 -0.0695501 -0.140763 0.5236 Uiso
C C -0.326433 -0.0873668 -0.140912 0.5644 Uiso
O O -0.328379 -0.0958561 -0.154957 0.6360 Uiso
N3 N -0.324716 -0.0954641 -0.124987 0.5766 Uiso
C01 C -0.114376 -0.101304 -0.042771 0.9414 Uiso
C02 C -0.114903 -0.0817704 -0.0496111 1.0412 Uiso
C03 C -0.128421 -0.0799184 -0.065319 0.9035 Uiso
C04 C -0.124055 -0.0628181 -0.0760388 0.8002 Uiso
C05 C -0.131949 -0.0463803 -0.0662788 0.7643 Uiso
C06 C -0.124771 -0.0289556 -0.0746058 0.7831 Uiso
C07 C -0.134301 -0.0129773 -0.066103 0.7423 Uiso
C08 C -0.120797 0.00179789 -0.0621152 0.6973 Uiso
O09 O -0.130597 0.018033 -0.0581274 0.8242 Uiso
C10 C -0.120094 0.033822 -0.0619395 0.8712 Uiso
C11 C -0.126461 0.049557 -0.0499625 0.8996 Uiso
O12 O -0.113308 0.0523552 -0.0357551 1.3810 Uiso
C13 C -0.114727 0.0702395 -0.0279823 1.4375 Uiso
C14 C -0.104048 0.0711047 -0.0100439 1.3309 Uiso
O15 O -0.114795 0.0636292 0.00439335 1.3972 Uiso
C16 C -0.107833 0.068712 0.0218721 1.4353 Uiso
C17 C -0.120378 0.0615475 0.0369447 1.4490 Uiso
O18 O -0.137802 0.070253 0.0358227 1.5439 Uiso
C19 C -0.149293 0.064981 0.0506925 1.6772 Uiso
C20 C -0.167542 0.0576137 0.0436091 1.7412 Uiso
O21 O -0.178019 0.0719698 0.0355253 1.7239 Uiso
C22 C -0.19597 0.065684 0.0310373 1.6187 Uiso
C23 C -0.204703 0.078499 0.0171003 1.4275 Uiso
O24 O -0.192632 0.0811486 0.00193307 1.3478 Uiso
C25 C -0.20031 0.0740516 -0.0146535 1.3815 Uiso
C26 C -0.191172 0.0827978 -0.0313347 1.2720 Uiso
O27 O -0.176505 0.071686 -0.0378234 0.9885 Uiso
O O -0.194551 0.0224804 0.0423519 0.7932 Uiso
O O -0.198796 -0.0125042 0.0423519 0.6238 Uiso
O O -0.0944232 -0.0845551 0.0693609 0.7685 Uiso
O O -0.357903 -0.0579111 -0.106806 0.5968 Uiso
O O -0.376111 -0.0715913 -0.132774 0.9044 Uiso
O O -0.13637 0.0192631 0.0522606 0.9761 Uiso
O O -0.180682 0.0387561 0.0812026 0.9619 Uiso
O O -0.183088 0.0390265 0.117188 0.9108 Uiso
O O -0.226021 0.08296 -0.0519767 1.0179 Uiso
O O -0.113348 0.0761604 -0.0957615 0.8918 Uiso
O O -0.139992 -0.10813 0.0772148 0.9574 Uiso
O O -0.361512 -0.0236565 -0.127988 0.8810 Uiso

# start Validation Reply Form
_vrf_EXPT005_0001                
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_DIFF003_0001                
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_TYPE103_0001                
;
PROBLEM: _atom_site_fract_z is not of type numb.
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_ATOM007_0001                
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM001_0001                
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM002_0001                
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM003_0001                
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM006_0001                
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM007_0001                
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM008_0001                
;
PROBLEM: _geom_angle is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_LABEL01_0001                
;
PROBLEM: An _atom_site_label occurs more than once in the atom list.
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT029_0001                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT043_0001                
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..    4258.50 Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT070_0001                
;
PROBLEM: Duplicate Atomic Label on INPUT ................          O Note  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT183_0001                
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT184_0001                
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT185_0001                
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT197_0001                
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add   
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT198_0001                
;
PROBLEM: Missing _diffrn_ambient_temperature   Datum ....     Please Add   
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT241_0001                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O12 Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT242_0001                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C5 Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT602_0001                
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT699_0001                
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT880_0001                
;
PROBLEM: No datum for _diffrn_reflns_number supplied ....     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT881_0001                
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
# end Validation Reply Form

#END
_chemical_name_systematic        H1-C8E6
####################################################################### 
# 
# 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_0001_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2298234'
loop_
_audit_author_name
_audit_author_address
'Jeremie Buratto'
;CNRS
France
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 41 3 2'
_symmetry_Int_Tables_number      214
_space_group_name_Hall           'I 4bd 2c 3'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 z,x,y
6 1/2+z,1/2-x,-y
7 1/2-z,-x,1/2+y
8 -z,1/2+x,1/2-y
9 y,z,x
10 -y,1/2+z,1/2-x
11 1/2+y,1/2-z,-x
12 1/2-y,-z,1/2+x
13 3/4+y,1/4+x,1/4-z
14 3/4-y,3/4-x,3/4-z
15 1/4+y,1/4-x,3/4+z
16 1/4-y,3/4+x,1/4+z
17 3/4+x,1/4+z,1/4-y
18 1/4-x,3/4+z,1/4+y
19 3/4-x,3/4-z,3/4-y
20 1/4+x,1/4-z,3/4+y
21 3/4+z,1/4+y,1/4-x
22 1/4+z,1/4-y,3/4+x
23 1/4-z,3/4+y,1/4+x
24 3/4-z,3/4-y,3/4-x
25 1/2+x,1/2+y,1/2+z
26 -x,1/2-y,z
27 1/2-x,y,-z
28 x,-y,1/2-z
29 1/2+z,1/2+x,1/2+y
30 z,-x,1/2-y
31 -z,1/2-x,y
32 1/2-z,x,-y
33 1/2+y,1/2+z,1/2+x
34 1/2-y,z,-x
35 y,-z,1/2-x
36 -y,1/2-z,x
37 1/4+y,3/4+x,3/4-z
38 1/4-y,1/4-x,1/4-z
39 3/4+y,3/4-x,1/4+z
40 3/4-y,1/4+x,3/4+z
41 1/4+x,3/4+z,3/4-y
42 3/4-x,1/4+z,3/4+y
43 1/4-x,1/4-z,1/4-y
44 3/4+x,3/4-z,1/4+y
45 1/4+z,3/4+y,3/4-x
46 3/4+z,3/4-y,1/4+x
47 3/4-z,1/4+y,3/4+x
48 1/4-z,1/4-y,1/4-x
_cell_length_a                   75.04
_cell_length_b                   75.04
_cell_length_c                   75.04
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     422550
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_thermal_displace_type
O O 0.0306231 -0.110379 -0.027305 0.8386 Uiso
C C 0.0371795 -0.0975996 -0.0354205 1.0774 Uiso
N N 0.0535172 -0.0918161 -0.0307298 1.3416 Uiso
C2 C 0.0641913 -0.101584 -0.0172705 1.3515 Uiso
C3 C 0.0520514 -0.111925 -0.00413106 1.3697 Uiso
C1 C 0.0764912 -0.114697 -0.0269851 1.1567 Uiso
O O 0.0172572 -0.135685 -0.0728266 0.4900 Uiso
C C 0.032089 -0.128889 -0.0748521 0.6469 Uiso
N2 N 0.0336215 -0.111272 -0.0769177 0.5917 Uiso
C2 C 0.0175903 -0.0999317 -0.0772908 0.5846 Uiso
CA C 0.0137658 -0.093362 -0.0583546 0.7186 Uiso
N1 N 0.0303166 -0.0877384 -0.049133 0.7253 Uiso
CB C -0.00019989 -0.0791165 -0.0597005 0.6890 Uiso
CG C -0.0076891 -0.0752652 -0.0411107 0.7493 Uiso
CD2 C -0.0159246 -0.0919361 -0.0329819 0.7961 Uiso
CD1 C -0.0222144 -0.0612996 -0.0428031 0.9165 Uiso
OE1 O 0.0692152 -0.164203 -0.117562 1.2302 Uiso
CD C 0.0556094 -0.173958 -0.11519 1.2461 Uiso
OE2 O 0.048973 -0.184912 -0.126051 1.2774 Uiso
CB C 0.0598737 -0.164323 -0.0838872 0.7303 Uiso
CG C 0.0474139 -0.173718 -0.0969067 0.9624 Uiso
CA C 0.0482401 -0.156461 -0.0693618 0.6193 Uiso
N1 N 0.0476405 -0.137458 -0.0737727 0.6253 Uiso
C2 C 0.0555694 -0.159645 -0.0507321 0.6006 Uiso
N2 N 0.0426165 -0.151317 -0.0389785 0.5759 Uiso
C C 0.0271984 -0.158886 -0.033928 0.6257 Uiso
O O 0.0240934 -0.174677 -0.0376326 0.5588 Uiso
O O -0.0318758 -0.165389 -0.0536638 0.5449 Uiso
C C -0.0202555 -0.156194 -0.0608465 0.5333 Uiso
N2 N -0.0117002 -0.143734 -0.0513851 0.5242 Uiso
C2 C -0.0151117 -0.140922 -0.0323555 0.5466 Uiso
CA C -0.00247864 -0.152716 -0.0210817 0.5760 Uiso
N1 N 0.0160312 -0.147665 -0.0252927 0.5611 Uiso
CB C -0.00756917 -0.151916 -0.00162577 0.6082 Uiso
CG C 0.00656972 -0.161951 0.00872853 0.7085 Uiso
CD C 0.00517049 -0.157513 0.028411 0.8078 Uiso
CE C -0.0089684 -0.16888 0.0369796 0.8724 Uiso
NZ N -0.00659637 -0.168494 0.0564889 1.0850 Uiso
O O -0.0201622 -0.21183 -0.0603002 0.5018 Uiso
C C -0.00807556 -0.203128 -0.0535838 0.4876 Uiso
N2 N 0.00182566 -0.192441 -0.0640714 0.4937 Uiso
C2 C -0.00226542 -0.189802 -0.0828477 0.5397 Uiso
CA C -0.016964 -0.175837 -0.086539 0.5271 Uiso
N1 N -0.0129928 -0.159645 -0.0768377 0.5089 Uiso
CB C -0.0176303 -0.173838 -0.107008 0.5708 Uiso
CG C -0.0322089 -0.161151 -0.112618 0.6126 Uiso
CD2 C -0.0505322 -0.167894 -0.106315 0.6919 Uiso
CD1 C -0.0319424 -0.159859 -0.13306 0.6477 Uiso
O O -0.0584478 -0.213576 -0.0264121 0.4561 Uiso
C C -0.0533706 -0.19901 -0.0322223 0.4470 Uiso
N2 N -0.0385654 -0.191148 -0.0267986 0.4539 Uiso
C2 C -0.0262655 -0.199077 -0.0133793 0.5162 Uiso
CA C -0.013859 -0.21247 -0.0225742 0.5000 Uiso
N1 N -0.00358469 -0.202688 -0.0365266 0.4589 Uiso
CB C -0.00111938 -0.220625 -0.0087152 0.5404 Uiso
CG C -0.0107141 -0.227848 0.00624989 0.5502 Uiso
CD2 C -0.00658304 -0.222278 0.0235204 0.6295 Uiso
CE1 C -0.0150984 -0.230127 0.0382856 0.5851 Uiso
CZ C -0.0272916 -0.243799 0.0357403 0.5869 Uiso
OH O -0.0357803 -0.251635 0.0501058 0.6657 Uiso
CE2 C -0.0312761 -0.249303 0.0185231 0.5664 Uiso
CD1 C -0.022441 -0.241907 0.00390452 0.5314 Uiso
O O -0.073866 -0.237469 -0.0732797 0.4566 Uiso
C C -0.0594073 -0.22986 -0.0731597 0.5060 Uiso
N2 N -0.0583945 -0.212217 -0.0741192 0.4533 Uiso
C2 C -0.0745723 -0.200929 -0.0724934 0.4632 Uiso
CA C -0.0791431 -0.197198 -0.0525178 0.4350 Uiso
N1 N -0.0636983 -0.189136 -0.0429097 0.4386 Uiso
CB C -0.0951743 -0.184139 -0.0522512 0.4320 Uiso
CG C -0.100132 -0.177929 -0.0334349 0.4625 Uiso
CD2 C -0.104556 -0.193094 -0.0214282 0.4806 Uiso
CD1 C -0.116509 -0.165562 -0.0347142 0.5223 Uiso
OE1 O -0.0343411 -0.250982 -0.12685 0.7460 Uiso
CD C -0.0299835 -0.251208 -0.110526 0.6195 Uiso
OE2 O -0.018803 -0.240921 -0.103143 0.6478 Uiso
CB C -0.0279713 -0.266027 -0.0807822 0.5516 Uiso
CG C -0.0360468 -0.267306 -0.0995719 0.5637 Uiso
CA C -0.0419103 -0.257272 -0.0679759 0.4843 Uiso
N1 N -0.0434561 -0.238535 -0.073213 0.4635 Uiso
C2 C -0.0349941 -0.258418 -0.0488931 0.4768 Uiso
N2 N -0.0475871 -0.250462 -0.0358869 0.4679 Uiso
C C -0.0622457 -0.258977 -0.0303433 0.4912 Uiso
O O -0.0647111 -0.274662 -0.0345143 0.4843 Uiso
O O -0.118495 -0.273543 -0.0495461 0.4974 Uiso
C C -0.108021 -0.263029 -0.0565955 0.5385 Uiso
N2 N -0.101651 -0.248903 -0.0476405 0.4751 Uiso
C2 C -0.105728 -0.245372 -0.029024 0.4643 Uiso
CA C -0.0917495 -0.254753 -0.0168041 0.4941 Uiso
N1 N -0.0736395 -0.248543 -0.0204821 0.4882 Uiso
CB C -0.0963603 -0.251009 0.00247864 0.4885 Uiso
CG C -0.0825546 -0.260004 0.014472 0.5238 Uiso
CD C -0.0908567 -0.262722 0.0328219 0.6335 Uiso
CE C -0.0767711 -0.260283 0.0470408 0.8401 Uiso
NZ N -0.0842203 -0.264894 0.0645245 0.9612 Uiso
O O -0.103423 -0.318865 -0.0593007 0.5338 Uiso
C C -0.0922825 -0.308977 -0.0524511 0.5302 Uiso
N2 N -0.0838205 -0.296877 -0.0628454 0.4868 Uiso
C2 C -0.0880449 -0.293612 -0.0814219 0.5003 Uiso
CA C -0.104036 -0.280779 -0.0840338 0.5086 Uiso
N1 N -0.101144 -0.264814 -0.0730265 0.4988 Uiso
CB C -0.105582 -0.277461 -0.103836 0.5122 Uiso
CG C -0.120947 -0.264868 -0.10854 0.5181 Uiso
CD2 C -0.138297 -0.271517 -0.100345 0.5360 Uiso
CD1 C -0.123079 -0.264095 -0.128822 0.5252 Uiso
O O -0.144587 -0.318265 -0.0191894 0.5764 Uiso
C C -0.138484 -0.304952 -0.0266253 0.5939 Uiso
N2 N -0.122506 -0.297703 -0.0210951 0.5356 Uiso
C2 C -0.10962 -0.307031 -0.00903503 0.5485 Uiso
CA C -0.097453 -0.318758 -0.0213882 0.5723 Uiso
CB C -0.0831809 -0.327686 -0.0100611 0.5954 Uiso
N1 N -0.0881781 -0.307857 -0.0349541 0.5174 Uiso
CD2 C -0.181513 -0.262402 -0.0689487 0.5279 Uiso
CG C -0.173438 -0.274436 -0.0545566 0.5336 Uiso
CD1 C -0.186777 -0.276008 -0.0388986 0.5841 Uiso
CB C -0.169347 -0.293065 -0.0626988 0.5045 Uiso
CA C -0.161418 -0.305485 -0.0491196 0.5121 Uiso
N1 N -0.145293 -0.298662 -0.0408842 0.4777 Uiso
C2 C -0.157513 -0.323355 -0.0579281 0.5754 Uiso
N2 N -0.141016 -0.322463 -0.0686955 0.5745 Uiso
C C -0.141122 -0.324941 -0.0862059 0.5978 Uiso
O O -0.154981 -0.32754 -0.0945346 0.6319 Uiso
N3 N -0.125371 -0.323649 -0.0941882 0.5885 Uiso
FAH F -0.0813153 -0.115616 -0.091523 1.0755 Uiso
CAW C -0.0723735 -0.124145 -0.0788766 1.0869 Uiso
FAX F -0.0546766 -0.119881 -0.0802092 0.9795 Uiso
FBF F -0.0743324 -0.141256 -0.0811287 1.0700 Uiso
CAV C -0.0797028 -0.118695 -0.0602868 1.0911 Uiso
FBE F -0.0965069 -0.124945 -0.0583679 1.0423 Uiso
FAG F -0.0798227 -0.101224 -0.0589942 1.2093 Uiso
CAU C -0.067816 -0.126504 -0.045495 1.0030 Uiso
FBD F -0.0513184 -0.121693 -0.0484933 1.0650 Uiso
FAF F -0.0689754 -0.143934 -0.0458548 0.8121 Uiso
CAT C -0.0737727 -0.119694 -0.0268652 1.0161 Uiso
FBC F -0.0891909 -0.127783 -0.0223877 0.8690 Uiso
FAE F -0.0761847 -0.102037 -0.0275182 1.0851 Uiso
CAS C -0.059394 -0.124332 -0.0126597 0.9563 Uiso
FBB F -0.0441357 -0.12196 -0.0191628 1.2337 Uiso
FAD F -0.061233 -0.140523 -0.00828877 0.9703 Uiso
CAR C -0.0610597 -0.112831 0.00421102 0.9452 Uiso
FBA F -0.0771842 -0.108753 0.00663635 1.1218 Uiso
FAC F -0.0514517 -0.0982926 0.00255859 0.8660 Uiso
CAQ C -0.0541435 -0.123345 0.0202155 0.8574 Uiso
CAP C -0.0524245 -0.111032 0.0365132 0.9414 Uiso
OAO O -0.047174 -0.093362 0.0311429 0.9209 Uiso
PAN P -0.0478537 -0.0771442 0.0457082 0.9199 Uiso
OAB O -0.0346609 -0.0830476 0.0616328 1.0135 Uiso
OAZ O -0.0432295 -0.0595939 0.0381523 0.7521 Uiso
OAM O -0.0674829 -0.0775573 0.0541036 0.9653 Uiso
FAH F -0.0924025 -0.12148 -0.0722802 1.1048 Uiso
CAW C -0.0771309 -0.119494 -0.0625922 1.0078 Uiso
FAX F -0.0681358 -0.104942 -0.068469 0.8177 Uiso
FBF F -0.0669098 -0.13386 -0.0646311 0.9119 Uiso
CAV C -0.0818883 -0.117109 -0.0427498 0.9922 Uiso
FBE F -0.0971465 -0.125011 -0.0394316 0.9183 Uiso
FAG F -0.0832742 -0.100371 -0.039285 0.9539 Uiso
CAU C -0.0672297 -0.125291 -0.0310629 1.0807 Uiso
FBD F -0.0520647 -0.123745 -0.0393384 1.2807 Uiso
FAF F -0.0707477 -0.142255 -0.028411 1.0607 Uiso
CAT C -0.0661902 -0.11563 -0.0128596 1.0854 Uiso
FBC F -0.0819282 -0.10938 -0.00880849 1.1952 Uiso
FAE F -0.0546633 -0.102304 -0.0138191 1.2703 Uiso
CAS C -0.0601536 -0.128742 0.00167908 0.9227 Uiso
FBB F -0.0489997 -0.139297 -0.00469075 1.1209 Uiso
FAD F -0.0733863 -0.137311 0.00708943 1.0621 Uiso
CAR C -0.0516516 -0.118868 0.0174038 0.8538 Uiso
FBA F -0.0634717 -0.110126 0.0257458 0.9338 Uiso
FAC F -0.0397648 -0.10822 0.0116602 0.7532 Uiso
CAQ C -0.0431629 -0.132367 0.0301168 0.9265 Uiso
CAP C -0.0492529 -0.128583 0.0492396 0.9308 Uiso
OAO O -0.0341279 -0.128543 0.0608998 0.9865 Uiso
PAN P -0.0176303 -0.114843 0.0576749 1.0249 Uiso
OAB O 0.00026652 -0.126024 0.0616328 0.8260 Uiso
OAZ O -0.0177636 -0.106941 0.0395915 1.0952 Uiso
OAM O -0.0187497 -0.100118 0.0733463 0.9645 Uiso
O O -0.0422567 -0.299635 -0.0160179 0.5502 Uiso
O O -0.107194 -0.354152 -0.055756 0.6450 Uiso
O O -0.0468542 -0.302673 0.0194426 0.7389 Uiso
O O -0.0391118 -0.187857 0.069082 0.8720 Uiso
O O -0.0482401 -0.22349 0.0783169 0.8658 Uiso
O O -0.0367664 -0.288361 0.0483734 0.7200 Uiso
O O 0.0104876 -0.196905 0.0711342 0.9152 Uiso
O O -0.0941349 -0.0852597 0.0677094 0.8631 Uiso
O O 0.00155914 -0.102903 0.0110473 1.0993 Uiso

# start Validation Reply Form
_vrf_EXPT005_0001                
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_DIFF003_0001                
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_ATOM007_0001                
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM001_0001                
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM002_0001                
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM003_0001                
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM006_0001                
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM007_0001                
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM008_0001                
;
PROBLEM: _geom_angle is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_LABEL01_0001                
;
PROBLEM: An _atom_site_label occurs more than once in the atom list.
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT029_0001                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT043_0001                
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..    5186.28 Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT070_0001                
;
PROBLEM: Duplicate Atomic Label on INPUT ................          O Note  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT183_0001                
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT184_0001                
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT185_0001                
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT197_0001                
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add   
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT198_0001                
;
PROBLEM: Missing _diffrn_ambient_temperature   Datum ....     Please Add   
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT202_0001                
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........         60 Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT241_0001                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        FaG Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT242_0001                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT310_0001                
;
PROBLEM: C70#      Deleted (Close to CaV      )  Dist ...      0.266 Ang.  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT602_0001                
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT699_0001                
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT880_0001                
;
PROBLEM: No datum for _diffrn_reflns_number supplied ....     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT881_0001                
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
# end Validation Reply Form

#END
_chemical_name_systematic        H1-F6OPC
####################################################################### 
# 
# 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_0001_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2298235'
loop_
_audit_author_name
_audit_author_address
'Jeremie Buratto'
;CNRS
France
;
_audit_update_record             
;
2023-09-28 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I 41 3 2'
_symmetry_Int_Tables_number      214
_space_group_name_Hall           'I 4bd 2c 3'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 z,x,y
6 1/2+z,1/2-x,-y
7 1/2-z,-x,1/2+y
8 -z,1/2+x,1/2-y
9 y,z,x
10 -y,1/2+z,1/2-x
11 1/2+y,1/2-z,-x
12 1/2-y,-z,1/2+x
13 3/4+y,1/4+x,1/4-z
14 3/4-y,3/4-x,3/4-z
15 1/4+y,1/4-x,3/4+z
16 1/4-y,3/4+x,1/4+z
17 3/4+x,1/4+z,1/4-y
18 1/4-x,3/4+z,1/4+y
19 3/4-x,3/4-z,3/4-y
20 1/4+x,1/4-z,3/4+y
21 3/4+z,1/4+y,1/4-x
22 1/4+z,1/4-y,3/4+x
23 1/4-z,3/4+y,1/4+x
24 3/4-z,3/4-y,3/4-x
25 1/2+x,1/2+y,1/2+z
26 -x,1/2-y,z
27 1/2-x,y,-z
28 x,-y,1/2-z
29 1/2+z,1/2+x,1/2+y
30 z,-x,1/2-y
31 -z,1/2-x,y
32 1/2-z,x,-y
33 1/2+y,1/2+z,1/2+x
34 1/2-y,z,-x
35 y,-z,1/2-x
36 -y,1/2-z,x
37 1/4+y,3/4+x,3/4-z
38 1/4-y,1/4-x,1/4-z
39 3/4+y,3/4-x,1/4+z
40 3/4-y,1/4+x,3/4+z
41 1/4+x,3/4+z,3/4-y
42 3/4-x,1/4+z,3/4+y
43 1/4-x,1/4-z,1/4-y
44 3/4+x,3/4-z,1/4+y
45 1/4+z,3/4+y,3/4-x
46 3/4+z,3/4-y,1/4+x
47 3/4-z,1/4+y,3/4+x
48 1/4-z,1/4-y,1/4-x
_cell_length_a                   73.86
_cell_length_b                   73.86
_cell_length_c                   73.86
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     402928
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_thermal_displace_type
O O -0.108678 -0.0263604 0.0284725 1.1839 Uiso
C C -0.0970882 -0.0357023 0.0361221 1.2804 Uiso
N N -0.091984 -0.0331706 0.0534384 1.3263 Uiso
C2 C -0.101583 -0.0198482 0.0647841 1.3895 Uiso
C3 C -0.110993 -0.0297452 0.0804894 1.2731 Uiso
C1 C -0.0880847 -0.00603839 0.0722983 1.4982 Uiso
O O -0.132763 -0.0742208 0.0153803 0.6201 Uiso
C C -0.125831 -0.0744916 0.0304763 0.7191 Uiso
N2 N -0.108095 -0.0776326 0.0320874 0.6818 Uiso
C2 C -0.0963435 -0.0787293 0.0163416 0.6814 Uiso
CA C -0.0899667 -0.059206 0.0131599 0.8826 Uiso
N1 N -0.0866902 -0.0498235 0.0306252 1.0580 Uiso
CB C -0.0739229 -0.0598018 0.000704028 0.8836 Uiso
CG C -0.080205 -0.0526396 -0.0172893 1.0603 Uiso
CD2 C -0.0660162 -0.056918 -0.0317354 1.2079 Uiso
CD1 C -0.0829805 -0.0321416 -0.0155969 0.9095 Uiso
OE1 O -0.173218 -0.12024 0.06978 1.4131 Uiso
CD C -0.176102 -0.113078 0.0546434 1.1035 Uiso
OE2 O -0.189966 -0.115068 0.0449495 1.3678 Uiso
CB C -0.162454 -0.0826556 0.0582719 0.8493 Uiso
CG C -0.161574 -0.100324 0.0477114 0.8966 Uiso
CA C -0.153668 -0.0679658 0.0470616 0.6952 Uiso
N1 N -0.134483 -0.0726367 0.0463169 0.8040 Uiso
C2 C -0.156308 -0.0492684 0.0554964 0.6901 Uiso
N2 N -0.147277 -0.0372729 0.0425666 0.6934 Uiso
C C -0.155116 -0.0321822 0.0269291 0.7044 Uiso
O O -0.17097 -0.0366772 0.023788 0.6880 Uiso
O O -0.165744 -0.0533301 -0.0330081 0.6334 Uiso
C C -0.156281 -0.0603569 -0.0211885 0.6064 Uiso
N2 N -0.142484 -0.0512451 -0.0132682 0.5988 Uiso
C2 C -0.137868 -0.0320874 -0.016504 0.6107 Uiso
CA C -0.149024 -0.0199565 -0.00331706 0.6168 Uiso
N1 N -0.143771 -0.0237474 0.0154209 0.6462 Uiso
CB C -0.1466 -0.000216624 -0.00800155 0.6602 Uiso
CG C -0.159706 0.0105063 0.00342537 0.6927 Uiso
CD C -0.154033 0.030192 0.00387215 0.9501 Uiso
CE C -0.162333 0.0398724 -0.0123476 1.1297 Uiso
NZ N -0.171377 0.0567555 -0.00663411 1.2827 Uiso
O O -0.211818 -0.0579198 -0.0193337 0.5798 Uiso
C C -0.203044 -0.0515024 -0.00664765 0.5934 Uiso
N2 N -0.192118 -0.062144 0.00322228 0.6144 Uiso
C2 C -0.189492 -0.0815454 -0.000284319 0.5694 Uiso
CA C -0.176697 -0.0863247 -0.016328 0.5891 Uiso
N1 N -0.159977 -0.0763193 -0.0132682 0.5782 Uiso
CB C -0.175276 -0.107215 -0.0164093 0.6561 Uiso
CG C -0.162522 -0.113254 -0.0313699 0.6334 Uiso
CD2 C -0.170794 -0.10838 -0.0497964 0.7342 Uiso
CD1 C -0.159368 -0.133995 -0.0301107 0.6405 Uiso
O O -0.213808 -0.0254669 -0.0587593 0.5443 Uiso
C C -0.198604 -0.0305846 -0.0534114 0.4986 Uiso
N2 N -0.190589 -0.0243567 -0.0382341 0.5607 Uiso
C2 C -0.198495 -0.0110343 -0.0255075 0.5631 Uiso
CA C -0.211628 -0.0195368 -0.011806 0.5576 Uiso
N1 N -0.202232 -0.0339423 -0.00177361 0.5598 Uiso
CB C -0.218289 -0.00475219 0.00171945 0.6244 Uiso
CG C -0.226887 0.00927422 -0.00745999 0.6754 Uiso
CD2 C -0.221078 0.0271051 -0.00506359 0.7456 Uiso
CE1 C -0.22977 0.0413075 -0.0141618 0.7494 Uiso
CZ C -0.243567 0.0377197 -0.0264823 0.7474 Uiso
OH O -0.252042 0.0517867 -0.0352014 0.8253 Uiso
CE2 C -0.249063 0.0198482 -0.0293119 0.6485 Uiso
CD1 C -0.240899 0.00561868 -0.0194826 0.6027 Uiso
O O -0.237758 -0.0730158 -0.0745051 0.5582 Uiso
C C -0.230163 -0.0722847 -0.0597205 0.5246 Uiso
N2 N -0.211953 -0.0733678 -0.0588134 0.5132 Uiso
C2 C -0.20081 -0.0720952 -0.0749519 0.6006 Uiso
CA C -0.196383 -0.0520439 -0.0789459 0.5278 Uiso
N1 N -0.188774 -0.0428239 -0.0628616 0.5285 Uiso
CB C -0.184063 -0.0518679 -0.0958697 0.4999 Uiso
CG C -0.178701 -0.032277 -0.100974 0.5160 Uiso
CD2 C -0.194962 -0.0209042 -0.106295 0.5532 Uiso
CD1 C -0.164986 -0.0329404 -0.116679 0.6278 Uiso
OE1 O -0.251162 -0.12812 -0.0349983 0.7133 Uiso
CD C -0.252367 -0.111507 -0.0303544 0.7414 Uiso
OE2 O -0.242768 -0.103587 -0.018589 0.6923 Uiso
CB C -0.268126 -0.0816402 -0.0286079 0.6215 Uiso
CG C -0.268627 -0.100879 -0.0372593 0.6283 Uiso
CA C -0.258135 -0.0679658 -0.0413346 0.5822 Uiso
N1 N -0.238706 -0.0721629 -0.0432706 0.5716 Uiso
C2 C -0.260084 -0.0487269 -0.0337663 0.5579 Uiso
N2 N -0.252489 -0.0348629 -0.0461951 0.5356 Uiso
C C -0.261113 -0.0286485 -0.0609661 0.5874 Uiso
O O -0.27671 -0.0335767 -0.0647706 0.5541 Uiso
O O -0.276141 -0.0483342 -0.118047 0.5893 Uiso
C C -0.265825 -0.0556318 -0.107134 0.5768 Uiso
N2 N -0.251189 -0.0464252 -0.101218 0.5046 Uiso
C2 C -0.24706 -0.0276466 -0.104873 0.5650 Uiso
CA C -0.25674 -0.0152314 -0.0912393 0.5747 Uiso
N1 N -0.250241 -0.0194826 -0.0728398 0.5913 Uiso
CB C -0.253342 0.00434602 -0.0969528 0.6039 Uiso
CG C -0.263171 0.0167613 -0.083671 0.6116 Uiso
CD C -0.256984 0.036095 -0.0866767 0.7162 Uiso
CE C -0.272499 0.0488487 -0.0827098 0.8427 Uiso
NZ N -0.267341 0.067519 -0.0874213 0.9539 Uiso
O O -0.321213 -0.0587322 -0.102585 0.6224 Uiso
C C -0.310855 -0.0520033 -0.0914018 0.6481 Uiso
N2 N -0.298481 -0.0628074 -0.0828316 0.5649 Uiso
C2 C -0.296518 -0.0817756 -0.0877463 0.5798 Uiso
CA C -0.283155 -0.0844698 -0.103465 0.5650 Uiso
N1 N -0.267368 -0.0724472 -0.0997147 0.5863 Uiso
CB C -0.279973 -0.104765 -0.105293 0.5885 Uiso
CG C -0.266217 -0.108691 -0.120538 0.5982 Uiso
CD2 C -0.272351 -0.0995929 -0.138003 0.6449 Uiso
CD1 C -0.264715 -0.12927 -0.12334 0.6398 Uiso
O O -0.32128 -0.017885 -0.143879 0.6740 Uiso
C C -0.307714 -0.0252502 -0.137813 0.5950 Uiso
N2 N -0.300715 -0.0197669 -0.12154 0.5915 Uiso
C2 C -0.310815 -0.00790678 -0.109422 0.6162 Uiso
CA C -0.321754 -0.0206605 -0.0967903 0.6452 Uiso
CB C -0.331394 -0.00888158 -0.0826691 0.7095 Uiso
N1 N -0.310341 -0.0341454 -0.0871776 0.5856 Uiso
CD2 C -0.264363 -0.0689135 -0.182709 0.6255 Uiso
CG C -0.276101 -0.0544132 -0.173624 0.6386 Uiso
CD1 C -0.27778 -0.0377061 -0.186283 0.6752 Uiso
CB C -0.294744 -0.0630511 -0.169278 0.6300 Uiso
CA C -0.308269 -0.0490518 -0.161642 0.5779 Uiso
N1 N -0.302624 -0.039913 -0.144962 0.6010 Uiso
C2 C -0.326425 -0.0587863 -0.158528 0.6620 Uiso
N2 N -0.32629 -0.0688187 -0.14155 0.6084 Uiso
C C -0.327143 -0.0869745 -0.140467 0.6241 Uiso
O O -0.329444 -0.0963977 -0.153884 0.7450 Uiso
N3 N -0.32717 -0.0938253 -0.123868 0.6621 Uiso
C01 C -0.110573 -0.0922954 -0.043555 1.1333 Uiso
C02 C -0.120917 -0.0751144 -0.0486456 1.2669 Uiso
C03 C -0.119184 -0.0718379 -0.0689812 1.1058 Uiso
C04 C -0.130056 -0.055009 -0.0741802 1.1476 Uiso
C05 C -0.118195 -0.0382341 -0.0715536 1.0421 Uiso
C06 C -0.12923 -0.0210938 -0.0749925 0.9589 Uiso
C07 C -0.129081 -0.00953146 -0.0579334 0.9418 Uiso
C08 C -0.123543 0.00968038 -0.0625231 0.8959 Uiso
C09 C -0.118277 0.0193337 -0.0451932 1.0546 Uiso
C10 C -0.114635 0.0392089 -0.0495527 1.1953 Uiso
O11 O -0.127361 0.0497694 -0.0519221 1.1302 Uiso
N12 N -0.0969934 0.0436768 -0.051719 1.3000 Uiso
C13 C -0.0834002 0.0295827 -0.0476302 1.2561 Uiso
C14 C -0.0912799 0.0622794 -0.0558619 1.3326 Uiso
C15 C -0.0986858 0.0680606 -0.0745728 1.3733 Uiso
O16 O -0.107175 0.0529916 -0.0834273 1.1972 Uiso
C17 C -0.0832107 0.0755205 -0.0865413 1.2641 Uiso
O18 O -0.0674107 0.0645133 -0.0847406 1.3471 Uiso
C19 C -0.0891679 0.0756695 -0.106389 1.1941 Uiso
O20 O -0.0746811 0.0823307 -0.117424 1.1434 Uiso
C21 C -0.105767 0.087814 -0.108353 1.2641 Uiso
O22 O -0.120781 0.0792031 -0.0997824 1.1581 Uiso
C23 C -0.110113 0.0912122 -0.12835 1.1451 Uiso
O24 O -0.103465 0.0767391 -0.139154 1.1315 Uiso
O O -0.199998 -0.0130245 0.0433383 0.7485 Uiso
O O -0.195652 0.0235579 0.0442996 0.8221 Uiso
O O -0.213104 0.0535603 0.0337798 0.8307 Uiso
O O -0.206118 0.081586 0.0601538 1.0522 Uiso
O O -0.199037 0.0774702 0.0119414 1.0059 Uiso
O O -0.249998 0.0912393 0 1.0412 Uiso
O O -0.375464 -0.073598 -0.132438 0.9814 Uiso
O O -0.363008 -0.0224206 -0.127564 1.0282 Uiso
O O -0.0569315 0.10643 -0.141686 0.7018 Uiso
O O -0.121309 0.124545 -0.130272 1.0242 Uiso
O O -0.21722 0.0818297 -0.0460055 1.0294 Uiso

# start Validation Reply Form
_vrf_EXPT005_0001                
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_DIFF003_0001                
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_ATOM007_0001                
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM001_0001                
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM002_0001                
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM003_0001                
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM006_0001                
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM007_0001                
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_GEOM008_0001                
;
PROBLEM: _geom_angle is missing
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_LABEL01_0001                
;
PROBLEM: An _atom_site_label occurs more than once in the atom list.
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT029_0001                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT043_0001                
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..    4134.46 Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT070_0001                
;
PROBLEM: Duplicate Atomic Label on INPUT ................          O Note  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT183_0001                
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT184_0001                
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT185_0001                
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT197_0001                
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add   
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT198_0001                
;
PROBLEM: Missing _diffrn_ambient_temperature   Datum ....     Please Add   
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT602_0001                
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT699_0001                
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT880_0001                
;
PROBLEM: No datum for _diffrn_reflns_number supplied ....     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
_vrf_PLAT881_0001                
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: See .pdb file attached to manuscript as SI for correct coordinate file format. Further info in .pdb header.
;
# end Validation Reply Form

#END
_chemical_name_systematic        H1-Mega10
