#------------------------------------------------------------------------------
#$Date: 2019-11-24 22:12:06 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/68/4516826.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4516826
loop_
_publ_author_name
'Jia, Tong-Tong'
'Yang, Guang'
'Mo, Sai-Jun'
'Wang, Zhao-Yang'
'Li, Bing-Jie'
'Ma, Wang'
'Guo, Yue-Xin'
'Chen, Xiaoyuan'
'Zhao, Xueli'
'Liu, Jun-Qi'
'Zang, Shuang-Quan'
_publ_section_title
;
 Atomically Precise Gold-Levonorgestrel Nanocluster as a Radiosensitizer
 for Enhanced Cancer Therapy.
;
_journal_issue                   7
_journal_name_full               'ACS nano'
_journal_page_first              8320
_journal_page_last               8328
_journal_paper_doi               10.1021/acsnano.9b03767
_journal_volume                  13
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C168 H216 Au8 O16'
_chemical_formula_sum            'C168 H216 Au8 O16'
_chemical_formula_weight         4067.13
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                87.9880(10)
_cell_angle_beta                 84.8850(10)
_cell_angle_gamma                78.2440(10)
_cell_formula_units_Z            4
_cell_length_a                   15.36560(10)
_cell_length_b                   33.7803(2)
_cell_length_c                   34.0423(2)
_cell_measurement_reflns_used    164307
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.5400
_cell_measurement_theta_min      2.0840
_cell_volume                     17227.68(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -16.00  67.22   0.38    2.50    --    7.30  57.00 -90.00  219
  2  ω    -47.00  77.26   0.38    2.50    --   -7.60  77.00-150.00  327
  3  ω     50.00  76.22   0.38    2.50    --   -7.60  82.00-120.00   69
  4  ω    -11.00  31.18   0.38    2.50    --   -7.60 -77.00 150.00  111
  5  ω    -50.00  80.34   0.38    2.50    --   -7.60  82.00 120.00  343
  6  ω    -50.00  17.26   0.38    2.50    --   -7.60  82.00-120.00  177
  7  ω    -86.00 -21.78   0.38    2.50    --   -7.60 -77.00 150.00  169
  8  ω    -79.00   7.26   0.38    2.50    --   -7.60 -57.00   0.00  227
  9  ω    -50.00  41.20   0.38    2.50    --   -7.60  82.00   0.00  240
 10  ω    -48.00  78.16   0.38    2.50    --   -7.60  82.00  90.00  332
 11  ω    -38.00  81.32   0.38    2.50    --   -7.60  57.00 -30.00  314
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0043046000
_diffrn_orient_matrix_UB_12      0.0180753000
_diffrn_orient_matrix_UB_13      0.0106389000
_diffrn_orient_matrix_UB_21      0.0452928000
_diffrn_orient_matrix_UB_22      -0.0056845000
_diffrn_orient_matrix_UB_23      0.0042063000
_diffrn_orient_matrix_UB_31      0.0129970000
_diffrn_orient_matrix_UB_32      0.0100571000
_diffrn_orient_matrix_UB_33      -0.0175191000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            437902
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             7936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.098(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     6977
_refine_ls_number_reflns         133614
_refine_ls_number_restraints     2877
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0413P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                110049
_reflns_number_total             133614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nn9b03767_si_002.cif
_cod_data_source_block           hy
_cod_original_cell_volume        17227.69(19)
_cod_database_code               4516826
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O N Au'
_chemical_oxdiff_usercomment     'C H O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.902(3)
 0.098(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 C617-C669
 1.53 with sigma of 0.01
 C448-C559
 1.53 with sigma of 0.01
 C575-C593
 1.53 with sigma of 0.01
 C642-C644
 1.53 with sigma of 0.01
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C108 \\sim C116 \\sim C136 \\sim C146 \\sim C307 \\sim C514: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C332 \\sim C241: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C668) \\sim Ueq, Uanis(O62) \\sim Ueq, Uanis(C645) \\sim Ueq, Uanis(O60)
\\sim Ueq, Uanis(C664) \\sim Ueq, Uanis(O63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C671) \\sim Ueq, Uanis(O64) \\sim Ueq, Uanis(C672) \\sim Ueq, Uanis(C663)
\\sim Ueq, Uanis(C656) \\sim Ueq, Uanis(C650) \\sim Ueq, Uanis(C670) \\sim Ueq,
Uanis(C652) \\sim Ueq, Uanis(C572) \\sim Ueq, Uanis(C653) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C554) \\sim Ueq, Uanis(C585) \\sim Ueq, Uanis(C608) \\sim Ueq,
Uanis(C617) \\sim Ueq, Uanis(O54) \\sim Ueq, Uanis(C620) \\sim Ueq, Uanis(O55)
\\sim Ueq, Uanis(O56) \\sim Ueq, Uanis(C629) \\sim Ueq, Uanis(C639) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O56) \\sim Ueq, Uanis(O60) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C96) \\sim Ueq, Uanis(C122) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O55) \\sim Ueq, Uanis(O56) \\sim Ueq, Uanis(O60) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C385) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(C576) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C578) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C157) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C665) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C120) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C108) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O51) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C270) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C241) \\sim Ueq, Uanis(C597) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6.a Riding coordinates:
 C630(H63I,H63J,H63K)
6.b Ternary CH refined with riding coordinates:
 C33(H33), C36(H36), C37(H37), C40(H40), C55(H55), C80(H80), C119(H119),
 C145(H145), C150(H150), C166(H166), C175(H175), C220(H220), C234(H234),
 C246(H246), C253(H253), C263(H263), C264(H264), C280(H280), C288(H288),
 C289(H289), C303(H303), C317(H317), C319(H319), C343(H343), C373(H373),
 C404(H404), C433(H433), C436(H436), C532(H532), C533(H533), C542(H542),
 C563(H563), C76(H76), C87(H87), C93(H93), C108(H108), C116(H116), C126(H126),
 C129(H129), C136(H136), C153(H153), C177(H177), C223(H223), C227(H227),
 C254(H254), C255(H255), C272(H272), C284(H284), C330(H330), C341(H341),
 C352(H352), C378(H378), C396(H396), C402(H402), C425(H425), C463(H463),
 C469(H469), C492(H492), C511(H511), C585(H585), C589(H589), C597(H597),
 C650(H650), C652(H652), C82(H82), C195(H195), C222(H222), C228(H228),
 C232(H232), C245(H245), C247(H247), C267(H267), C275(H275), C277(H277),
 C300(H300), C308(H308), C312(H312), C320(H320), C338(H338), C346(H346),
 C349(H349), C356(H356), C366(H366), C383(H383), C390(H390), C454(H454),
 C491(H491), C507(H507), C508(H508), C515(H515), C528(H528), C541(H541),
 C555(H555), C578(H578), C587(H587), C618(H618), C31(H31), C41(H41), C42(H42),
 C54(H54), C57(H57), C64(H64), C67(H67), C72(H72), C99(H99), C101(H101),
 C113(H113), C137(H137), C149(H149), C164(H164), C173(H173), C184(H184),
 C197(H197), C200(H200), C210(H210), C217(H217), C225(H225), C240(H240),
 C241(H241), C291(H291), C296(H296), C387(H387), C422(H422), C428(H428),
 C470(H470), C500(H500), C517(H517), C525(H525)
6.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C38(H38A,H38B), C39(H39A,H39B), C78(H78A,H78B), C89(H89A,
 H89B), C109(H10A,H10B), C120(H12A,H12B), C122(H12C,H12D), C130(H13A,H13B),
 C138(H13C,H13D), C140(H14A,H14B), C141(H14C,H14D), C143(H14E,H14F), C152(H15A,
 H15B), C158(H15C,H15D), C183(H18A,H18B), C202(H20A,H20B), C206(H20C,H20D),
 C212(H21A,H21B), C213(H21C,H21D), C238(H23A,H23B), C249(H24A,H24B), C256(H25A,
 H25B), C258(H25C,H25D), C260(H26A,H26B), C265(H26C,H26D), C266(H26E,H26F),
 C270(H27A,H27B), C271(H27C,H27D), C279(H27E,H27F), C295(H29A,H29B), C298(H29C,
 H29D), C328(H32C,H32D), C331(H33A,H33B), C342(H34A,H34B), C350(H35A,H35B),
 C357(H35C,H35D), C361(H36A,H36B), C363(H36C,H36D), C365(H36E,H36F), C368(H36G,
 H36H), C372(H37A,H37B), C381(H38C,H38D), C384(H38E,H38F), C389(H38G,H38H),
 C408(H40A,H40B), C431(H43A,H43B), C456(H45D,H45E), C462(H46A,H46B), C477(H47A,
 H47B), C488(H48A,H48B), C497(H49A,H49B), C499(H49C,H49D), C503(H50D,H50E),
 C506(H50F,H50G), C529(H52A,H52B), C534(H53D,H53E), C550(H55A,H55B), C552(H55C,
 H55D), C554(H55E,H55F), C576(H57A,H57B), C579(H57C,H57D), C580(H58A,H58B),
 C581(H58C,H58D), C590(H59A,H59B), C601(H60A,H60B), C603(H60C,H60D), C625(H62A,
 H62B), C627(H62C,H62D), C628(H62E,H62F), C661(H66A,H66B), C667(H66C,H66D),
 C65(H65A,H65B), C74(H74A,H74B), C77(H77A,H77B), C88(H88A,H88B), C90(H90A,H90B),
  C91(H91A,H91B), C94(H94A,H94B), C106(H10C,H10D), C114(H11A,H11B), C115(H11C,
 H11D), C123(H12E,H12F), C124(H12G,H12H), C128(H12I,H12J), C146(H14G,H14H),
 C162(H16A,H16B), C251(H25E,H25F), C252(H25G,H25H), C262(H26G,H26H), C268(H26I,
 H26J), C278(H27G,H27H), C282(H28A,H28B), C301(H30A,H30B), C307(H30F,H30G),
 C311(H31A,H31B), C323(H32E,H32F), C325(H32G,H32H), C326(H32I,H32J), C327(H32K,
 H32L), C347(H34C,H34D), C348(H34E,H34F), C376(H37C,H37D), C382(H38I,H38J),
 C393(H39C,H39D), C398(H39E,H39F), C409(H40C,H40D), C416(H41A,H41B), C417(H41C,
 H41D), C421(H42D,H42E), C424(H42F,H42G), C438(H43C,H43D), C440(H44A,H44B),
 C449(H44C,H44D), C451(H45F,H45G), C468(H46F,H46G), C474(H47F,H47G), C478(H47H,
 H47I), C480(H48F,H48G), C487(H48H,H48I), C501(H50H,H50I), C509(H50J,H50K),
 C524(H52C,H52D), C537(H53F,H53G), C561(H56A,H56B), C562(H56C,H56D), C572(H57E,
 H57F), C583(H58H,H58I), C591(H59C,H59D), C621(H62J,H62K), C623(H62L,H62M),
 C632(H63A,H63B), C633(H63C,H63D), C635(H63E,H63F), C636(H63G,H63H), C651(H65C,
 H65D), C653(H65E,H65F), C654(H65G,H65H), C655(H65I,H65J), C657(H65K,H65L),
 C658(H65M,H65N), C659(H65O,H65P), C670(H67A,H67B), C671(H67C,H67D), C79(H79A,
 H79B), C83(H83A,H83B), C118(H11E,H11F), C159(H15E,H15F), C189(H18C,H18D),
 C196(H19A,H19B), C204(H20E,H20F), C207(H20G,H20H), C216(H21E,H21F), C226(H22A,
 H22B), C231(H23C,H23D), C239(H23E,H23F), C242(H24C,H24D), C257(H25I,H25J),
 C261(H26K,H26L), C276(H27I,H27J), C304(H30H,H30I), C309(H30J,H30K), C316(H31F,
 H31G), C321(H32M,H32N), C322(H32O,H32P), C324(H32Q,H32R), C334(H33C,H33D),
 C345(H34G,H34H), C354(H35E,H35F), C355(H35G,H35H), C385(H38K,H38L), C397(H39G,
 H39H), C403(H40I,H40J), C405(H40K,H40L), C415(H41E,H41F), C418(H41G,H41H),
 C419(H41I,H41J), C423(H42H,H42I), C432(H43E,H43F), C442(H44E,H44F), C446(H44G,
 H44H), C450(H45H,H45I), C459(H45J,H45K), C465(H46H,H46I), C471(H47J,H47K),
 C476(H47L,H47M), C485(H48J,H48K), C493(H49H,H49I), C496(H49J,H49K), C504(H50L,
 H50M), C513(H51D,H51E), C520(H52H,H52I), C531(H53H,H53I), C535(H53J,H53K),
 C543(H54D,H54E), C547(H54F,H54G), C548(H54H,H54I), C557(H55J,H55K), C558(H55L,
 H55M), C569(H56H,H56I), C573(H57G,H57H), C584(H58J,H58K), C594(H59H,H59I),
 C595(H59J,H59K), C596(H59L,H59M), C604(H60H,H60I), C605(H60J,H60K), C606(H60L,
 H60M), C609(H60N,H60O), C610(H61A,H61B), C611(H61C,H61D), C613(H61E,H61F),
 C614(H61G,H61H), C615(H61I,H61J), C619(H61N,H61O), C665(H66H,H66I), C24(H24E,
 H24F), C34(H34I,H34J), C35(H35I,H35J), C44(H44I,H44J), C45(H45L,H45M),
 C47(H47N,H47O), C53(H53L,H53M), C56(H56J,H56K), C58(H58L,H58M), C59(H59N,H59O),
  C60(H60P,H60Q), C61(H61P,H61Q), C63(H63L,H63M), C68(H68A,H68B), C69(H69A,
 H69B), C73(H73A,H73B), C98(H98A,H98B), C100(H10E,H10F), C102(H10G,H10H),
 C104(H10I,H10J), C107(H10K,H10L), C111(H11G,H11H), C121(H12K,H12L), C132(H13E,
 H13F), C133(H13G,H13H), C139(H13I,H13J), C157(H15G,H15H), C168(H16C,H16D),
 C171(H17D,H17E), C180(H18E,H18F), C181(H18G,H18H), C185(H18I,H18J), C187(H18N,
 H18O), C199(H19C,H19D), C209(H20I,H20J), C219(H21G,H21H), C229(H22C,H22D),
 C235(H23G,H23H), C236(H23I,H23J), C237(H23K,H23L), C248(H24G,H24H), C286(H28C,
 H28D), C310(H31H,H31I), C332(H33E,H33F), C351(H35K,H35L), C358(H35M,H35N),
 C362(H36J,H36K), C377(H37F,H37G), C391(H39I,H39J), C395(H39K,H39L), C407(H40M,
 H40N), C412(H41K,H41L), C420(H42J,H42K), C430(H43G,H43H), C437(H43I,H43J),
 C444(H44K,H44L), C445(H44M,H44N), C455(H45N,H45O), C460(H46J,H46K), C467(H46L,
 H46M), C481(H48L,H48M), C483(H48N,H48O), C523(H52J,H52K), C540(H54J,H54K),
 C568(H56L,H56M), C571(H57I,H57J), C588(H58N,H58O), C631(H63N,H63O), C637(H63P,
 H63Q), C640(H64A,H64B), C642(H64C,H64D), C649(H64H,H64I)
6.d Aromatic/amide H refined with riding coordinates:
 C155(H155), C198(H198), C290(H290), C441(H441), C559(H559), C575(H575),
 C626(H626), C662(H662), C274(H274), C329(H329), C411(H411), C435(H435),
 C560(H560), C577(H577), C641(H641), C663(H663), C269(H269), C292(H292),
 C297(H297), C394(H394), C566(H566), C567(H567), C608(H608), C617(H617),
 C135(H135), C191(H191), C230(H230), C498(H498), C522(H522), C638(H638),
 C645(H645), C646(H646)
6.e Idealised Me refined as rotating group:
 C427(H42A,H42B,H42C), C453(H45A,H45B,H45C), C479(H47C,H47D,H47E), C489(H48C,
 H48D,H48E), C502(H50A,H50B,H50C), C530(H53A,H53B,H53C), C582(H58E,H58F,H58G),
 C629(H62G,H62H,H62I), C302(H30C,H30D,H30E), C313(H31C,H31D,H31E), C464(H46C,
 H46D,H46E), C494(H49E,H49F,H49G), C527(H52E,H52F,H52G), C546(H54A,H54B,H54C),
 C598(H59E,H59F,H59G), C660(H66E,H66F,H66G), C401(H40F,H40G,H40H), C512(H51A,
 H51B,H51C), C551(H55G,H55H,H55I), C564(H56E,H56F,H56G), C600(H60E,H60F,H60G),
 C616(H61K,H61L,H61M), C620(H62N,H62O,H62P), C170(H17A,H17B,H17C), C186(H18K,
 H18L,H18M), C314(H31J,H31K,H31L), C399(H39M,H39N,H39O), C490(H49L,H49M,H49N),
 C519(H51F,H51G,H51H), C526(H52L,H52M,H52N), C647(H64E,H64F,H64G)
6.f Idealised tetrahedral OH refined as rotating group:
 O11(H11), O12(H12), O20(H20), O24(H24), O26(H26), O29(H29), O34(H34),
 O45(H45), O3(H3), O9(H9), O10(H10), O18(H18), O19(H19), O32(H32), O35(H35),
 O36(H36I), O13(H13), O16(H16), O21(H21), O23(H23), O37(H37E), O39(H39),
 O40(H40E), O44(H44), O1(H1), O2(H2), O5(H5), O8(H8), O14(H14), O15(H15),
 O17(H17), O4(H4)
;
