#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:21:24 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710769.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_7710769
loop_
_publ_author_name
'Teng, Qian'
'He, Yan-Ping'
'Chen, Shu-Mei'
'Zhang, Jian'
_publ_section_title
;
 Synthesis of a Zr4(embonate)6--cobalt based superstructure for
 photocatalytic hydrogen production
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01976K
_journal_year                    2022
_chemical_formula_moiety
'0.5(C442 H310 Co8 N40 O106 Zr8), 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C228 H172 Co4 N22 O55 Zr4'
_chemical_formula_weight         4700.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-26 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.2228(4)
_cell_length_b                   23.4628(3)
_cell_length_c                   33.6913(4)
_cell_measurement_reflns_used    29282
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      44.0650
_cell_measurement_theta_min      2.1270
_cell_volume                     22210.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  44.00   0.50    2.00    --   39.69  77.00 150.00   54
  2  ω     26.00 111.00   0.50    2.00    --   39.69  57.00 150.00  170
  3  ω     29.00 105.00   0.50    2.00    --   39.69  38.00 -30.00  152
  4  ω     26.00 112.00   0.50    2.00    --   39.69  19.00 -60.00  172
  5  ω     26.00 105.00   0.50    2.00    --   39.69  57.00-180.00  158
  6  ω     11.00  36.00   0.50    2.00    --   39.69  89.00-167.41   50
  7  ω     10.00  35.00   0.50    2.00    --   39.69  92.00-123.38   50
  8  ω     10.00  35.00   0.50    2.00    --   39.69  91.00   9.26   50
  9  ω     10.00  35.00   0.50    2.00    --   39.69  91.00 -22.85   50
 10  ω     10.00  35.00   0.50    2.00    --   39.69  90.00  92.70   50
 11  ω     86.00 111.00   0.50    2.00    --   39.69 179.00 -60.00   50
 12  ω     51.00  76.00   0.50    2.00    --   39.69 179.00 -60.00   50
 13  ω     57.00 111.00   0.50    2.00    --   39.69 179.00 150.00  108
 14  ω    -32.00  50.00   0.50    2.00    --   39.69 -38.00-180.00  164
 15  ω     -7.00  29.00   0.50    2.00    --   39.69 -99.00   0.00   72
 16  ω     48.00  74.00   0.50    2.00    --   39.69 -99.00   0.00   52
 17  ω     88.00 113.00   0.50    2.00    --   39.69-179.00   0.00   50
 18  ω     55.00 110.00   0.50    2.00    --   39.69-179.00 120.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0127187000
_diffrn_orient_matrix_UB_12      -0.0541886000
_diffrn_orient_matrix_UB_13      0.0036738000
_diffrn_orient_matrix_UB_21      0.0391229000
_diffrn_orient_matrix_UB_22      -0.0074916000
_diffrn_orient_matrix_UB_23      0.0314060000
_diffrn_orient_matrix_UB_31      -0.0240815000
_diffrn_orient_matrix_UB_32      0.0163227000
_diffrn_orient_matrix_UB_33      0.0266118000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            63137
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        44.130
_diffrn_reflns_theta_max         44.130
_diffrn_reflns_theta_min         3.275
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic blackish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             9608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
TITL hy        C 1 2/c 1    R = 0.15
CELL   29.2228   23.4628   33.6913     90.00    105.96     90.00
SPGR C2/c
# Solvent Accessible Volume =      2310
# Electrons Found in S.A.V. =       599
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.837 0.351 0.149 !       3.56 eA-3
C102 0.835 0.425 0.099 !       3.15 eA-3
Q103 0.882 0.467 0.053 !       2.90 eA-3
Q104 0.226 0.387 0.156 !       2.70 eA-3
C105 1.000 0.195 0.247 !       2.42 eA-3
C106 0.866 0.307 0.173 !       2.41 eA-3
C107 0.359 0.075 0.064 !       2.29 eA-3
Q108 0.109 0.489 0.046 !       2.28 eA-3
C109 0.713 0.020 0.414 !       2.12 eA-3
C110 0.287 0.147 0.647 !       1.87 eA-3
C111 0.976 0.215 0.225 !       1.55 eA-3
Q112 0.294 0.060 0.850 !       1.54 eA-3
Q113 0.777 0.503 0.843 !       1.38 eA-3
Q114 0.853 0.062 0.174 !       1.19 eA-3
Q115 0.940 0.338 0.336 !       1.02 eA-3
Q116 0.991 0.246 0.328 !       0.95 eA-3
Q117 0.491 0.746 0.328 !       0.95 eA-3
C118 0.015 0.218 0.209 !       0.93 eA-3
Q119 0.129 0.319 0.023 !       0.90 eA-3
C120 0.669 0.036 0.946 !       0.89 eA-3
Q121 0.760 0.171 0.451 !       0.87 eA-3
C122 0.158 0.504 0.452 !       0.87 eA-3
Q123 0.688 0.136 0.454 !       0.87 eA-3
Q124 0.696 0.408 0.469 !       0.86 eA-3
Q125 0.658 0.501 0.335 !       0.85 eA-3
Q126 0.883 0.039 0.156 !       0.85 eA-3
Q127 0.305 0.423 0.005 !       0.83 eA-3
Q128 0.099 0.309 0.142 !       0.82 eA-3
Q129 0.618 0.296 0.423 !       0.81 eA-3
Q130 0.833 0.372 0.408 !       0.79 eA-3
Q131 0.401 0.480 0.360 !       0.78 eA-3
Q132 0.267 0.369 0.982 !       0.78 eA-3
Q133 0.367 0.494 0.152 !       0.76 eA-3
Q134 0.714 0.165 0.421 !       0.76 eA-3
Q135 0.204 0.322 0.062 !       0.76 eA-3
C136 0.558 0.249 0.798 !       0.75 eA-3
Q137 0.912 0.290 0.326 !       0.75 eA-3
Q138 0.873 0.452 0.125 !       0.74 eA-3
Q139 0.937 0.464 0.509 !       0.74 eA-3
Q140 0.879 0.026 0.172 !       0.73 eA-3
Q141 0.598 0.183 0.068 !       0.71 eA-3
Q142 0.838 0.108 0.172 !       0.70 eA-3
Q143 0.930 0.276 0.358 !       0.70 eA-3
Q144 0.509 0.201 0.032 !       0.70 eA-3
Q145 0.779 0.369 0.518 !       0.69 eA-3
Q146 0.868 0.059 0.134 !       0.67 eA-3
Q147 0.977 0.268 0.399 !       0.67 eA-3
Q148 0.290 0.195 0.150 !       0.67 eA-3
Q149 0.653 0.254 0.470 !       0.67 eA-3
Q150 0.063 0.290 0.123 !       0.66 eA-3
Q151 0.622 0.079 0.852 !       0.65 eA-3
Q152 0.850 0.067 0.142 !       0.65 eA-3
Q153 0.874 0.474 0.550 !       0.62 eA-3
Q154 0.638 0.069 0.929 !       0.62 eA-3
Q155 0.249 0.353 0.108 !       0.62 eA-3
Q156 0.171 0.064 0.259 !       0.61 eA-3
Q157 0.953 0.301 0.477 !       0.61 eA-3
Q158 0.022 0.344 0.179 !       0.61 eA-3
Q159 0.615 0.056 0.110 !       0.60 eA-3
Q160 0.839 0.297 0.484 !       0.60 eA-3
Q161 0.534 0.085 0.438 !       0.60 eA-3
Q162 0.165 0.428 0.102 !       0.60 eA-3
Q163 0.648 0.240 0.047 !       0.59 eA-3
Q164 0.053 0.409 0.928 !       0.59 eA-3
Q165 0.884 0.247 0.954 !       0.59 eA-3
Q166 0.755 0.010 0.314 !       0.59 eA-3
Q167 0.844 0.369 0.313 !       0.59 eA-3
Q168 0.297 0.418 0.874 !       0.59 eA-3
Q169 0.733 0.453 0.517 !       0.58 eA-3
Q170 0.929 0.248 0.584 !       0.58 eA-3
Q171 0.337 0.406 0.704 !       0.58 eA-3
Q172 0.634 0.396 0.259 !       0.58 eA-3
Q173 0.797 0.097 0.102 !       0.58 eA-3
Q174 0.835 0.041 0.126 !       0.57 eA-3
Q175 0.633 0.144 0.445 !       0.57 eA-3
Q176 0.133 0.644 0.445 !       0.57 eA-3
Q177 0.862 0.435 0.493 !       0.57 eA-3
Q178 0.148 0.004 0.368 !       0.56 eA-3
Q179 0.306 0.207 0.172 !       0.56 eA-3
Q180 0.828 0.363 0.086 !       0.56 eA-3
Q181 0.871 0.279 0.554 !       0.56 eA-3
Q182 0.961 0.170 0.093 !       0.55 eA-3
Q183 0.649 0.172 0.038 !       0.54 eA-3
Q184 0.099 0.124 0.382 !       0.54 eA-3
Q185 0.954 0.377 0.368 !       0.53 eA-3
Q186 0.368 0.231 0.463 !       0.53 eA-3
Q187 0.739 0.338 0.204 !       0.53 eA-3
Q188 0.234 0.300 0.922 !       0.52 eA-3
Q189 0.088 0.315 0.017 !       0.52 eA-3
Q190 0.336 0.386 0.773 !       0.51 eA-3
Q191 0.704 0.423 0.274 !       0.51 eA-3
Q192 0.493 0.378 0.319 !       0.50 eA-3
;
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1400
_refine_ls_number_reflns         12480
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2685
_refine_ls_wR_factor_ref         0.2940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9717
_reflns_number_total             12480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01976k2.cif
_cod_data_source_block           hy_sq
_cod_database_code               7710769
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Zr Co C N 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.
;
_shelx_estimated_absorpt_t_max   0.750
_shelx_estimated_absorpt_t_min   0.461
_reflns_odcompleteness_completeness 57.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. 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,H) groups
2. Restrained distances
 H00C_$2-H03B
 2 with sigma of 0.02
3. Rigid bond restraints
 C040, C04M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N02P, N02V
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C04J) \\sim Ueq, Uanis(C04F) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C12)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C01T) \\sim Ueq, Uanis(C04D) \\sim Ueq, Uanis(C04K) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C03A) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C03O) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C01T) \\sim Ueq, Uanis(C04K) \\sim Ueq, Uanis(C04D) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C040) \\sim Ueq, Uanis(C04G) \\sim Ueq, Uanis(C04M) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C040) \\sim Ueq, Uanis(C04M) \\sim Ueq, Uanis(C04G) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N01L) \\sim Ueq, Uanis(N25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C040) \\sim Ueq, Uanis(C04M) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N02P) \\sim Ueq, Uanis(N02V) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C03E, C03I, C04F, C04J, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C040, N02P, C04G, C04M, N02V
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Zr2(0.75) H00E(0.5) H00F(0.5) H00G(0.5) H00H(0.5) C04D(0.5)
 H04D(0.5) C04K(0.5) H04K(0.5) C04M(0.5) H04M(0.5) C19(0.5) H19(0.5) C04F(0.5)
 H04F(0.5) C12(0.5) H12(0.5) Zr(0.25) C5(0.5) H5(0.5)
7.a Riding coordinates:
 O027(H02A,H02B), O02A(H02C,H02D), O030(H03A,H03B), O037(H03C,H03D), O4(H4A,H4B)
7.b Rotating group:
 O00E(H00A,H00B), O00J(H00C,H00D)
7.c Secondary CH2 refined with riding coordinates:
 C00Q(H00E,H00F), C00V(H00G,H00H), C00W(H00I,H00J), C01S(H01A,H01B)
7.d Aromatic/amide H refined with riding coordinates:
 C013(H013), C019(H019), C01F(H01F), C01H(H01H), C01N(H01N), C01R(H01R),
 C01U(H01U), C01Z(H01Z), C021(H021), C022(H022), C024(H024), C028(H028),
 C029(H029), C02B(H02E), C02C(H02F), C02G(H02G), C02X(H02X), C02S(H02S),
 C02N(H02N), C02H(H02H), C02J(H02J), C02K(H02K), C02L(H02L), C02Q(H02Q),
 C02T(H02T), C02U(H02U), C02W(H02W), C032(H032), C039(H039), C03B(H03E),
 C03F(H03F), C03H(H03H), C03J(H03J), C03K(H03K), C03L(H03L), C03N(H03N),
 C03P(H03P), C03R(H03R), C03S(H03S), C03T(H03T), C03X(H03X), C03Q(H03Q),
 C03V(H03V), C042(H042), C044(H044), C046(H046), C047(H047), C048(H048),
 C049(H049), C04C(H04C), C04D(H04D), C01T(H01T), C04K(H04K), C04G(H04G),
 C04M(H04M), C040(H040), C04H(H04H), C19(H19), C04F(H04F), C04J(H04J), C12(H12),
  C4(H4), C03A(H03G), C5(H5)
7.e Fitted pentagon refined as free rotating group:
 C03X(N02I,C03Q,N03D,C03V), C04D(N015,C01T,N00N,C04K), C04G(C04M,N02V,C040,
 N02P), C4(N25,C03A,N01L,C5)
7.f Fitted hexagon refined as free rotating group:
 C02G(C02X,C02S,C02N,C01P,C02F), C19(C03E,C04F,C04J,C03I,C12)
7.g Idealised Me refined as rotating group:
 C02M(H02I,H02M,H02O), C045(H04A,H04B,H04E)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.943
_oxdiff_exptl_absorpt_empirical_full_min 0.493
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.42670(3) 0.80571(4) 0.35053(3) 0.0621(3) Uani 1 1 d . . . . .
Zr2 Zr 0.64409(13) 0.52799(12) 0.34716(10) 0.0499(6) Uani 0.75 1 d . . . A 1
Co1 Co 0.67091(5) 0.38511(6) 0.47875(4) 0.0658(5) Uani 1 1 d . . . . .
Co2 Co 0.34568(10) 0.95107(13) 0.44230(8) 0.1377(10) Uani 1 1 d . . . . .
O006 O 0.6385(2) 0.4765(3) 0.3984(2) 0.073(2) Uani 1 1 d . . . . .
O007 O 0.6109(3) 0.7777(3) 0.1062(2) 0.076(2) Uani 1 1 d . . . . .
O008 O 0.6592(2) 0.5924(3) 0.3135(2) 0.076(2) Uani 1 1 d . . . . .
O009 O 0.3713(3) 0.8678(3) 0.3325(2) 0.078(2) Uani 1 1 d . . . . .
O00A O 0.5898(2) 0.4973(3) 0.3056(2) 0.0667(18) Uani 1 1 d . . . . .
O00B O 0.6023(2) 0.5787(3) 0.3745(2) 0.077(2) Uani 1 1 d . . . . .
O00C O 0.4438(2) 0.8421(3) 0.3026(2) 0.0719(19) Uani 1 1 d . . . . .
O00D O 0.7119(3) 0.5573(4) 0.3875(2) 0.085(2) Uani 1 1 d . . . . .
O00E O 0.6368(3) 0.3749(3) 0.5248(2) 0.083(2) Uani 1 1 d . . . . .
H00A H 0.618742 0.342907 0.520678 0.124 Uiso 1 1 d GR . . . .
H00B H 0.614892 0.402737 0.523712 0.124 Uiso 1 1 d GR . . . .
O00F O 0.4859(3) 0.7628(3) 0.3734(2) 0.082(2) Uani 1 1 d . . . . .
O00G O 0.6136(3) 0.4329(3) 0.4475(3) 0.089(3) Uani 1 1 d . . . . .
O00H O 0.6791(3) 0.4600(4) 0.3312(3) 0.092(3) Uani 1 1 d . . . . .
O00I O 0.6453(3) 0.7232(3) 0.0694(2) 0.088(2) Uani 1 1 d . . . . .
O00J O 0.7025(3) 0.3921(4) 0.4305(2) 0.088(2) Uani 1 1 d . . . . .
H00C H 0.731808 0.414173 0.436519 0.133 Uiso 1 1 d DGR . . . .
H00D H 0.683735 0.413823 0.407231 0.133 Uiso 1 1 d GR . . . .
O00K O 0.4655(3) 0.8641(3) 0.3965(3) 0.099(3) Uani 1 1 d . . . . .
O00L O 0.3948(4) 0.5444(4) 0.4299(3) 0.113(3) Uani 1 1 d . . . . .
O00M O 0.7764(3) 0.6037(4) 0.4167(3) 0.095(2) Uani 1 1 d . . . . .
C00O C 0.6909(4) 0.6345(5) 0.3164(3) 0.070(3) Uani 1 1 d . . . . .
O00P O 0.3241(3) 0.9365(4) 0.3018(3) 0.111(3) Uani 1 1 d . . . . .
C00Q C 0.500000 0.4911(6) 0.250000 0.058(3) Uani 1 2 d S T P . .
H00E H 0.510723 0.516029 0.274538 0.069 Uiso 0.5 1 calc R . . . .
H00F H 0.489277 0.516032 0.225464 0.069 Uiso 0.5 1 calc R . . . .
C00R C 0.4287(4) 0.8834(4) 0.2741(3) 0.065(3) Uani 1 1 d . . . . .
N00S N 0.4225(4) 0.5341(5) 0.3738(3) 0.101(4) Uani 1 1 d . . . . .
C00T C 0.5314(4) 0.6221(4) 0.4416(4) 0.073(3) Uani 1 1 d . . . . .
N00U N 0.6981(4) 0.4644(5) 0.5028(3) 0.092(3) Uani 1 1 d . . . . .
C00V C 0.500000 0.8598(6) 0.250000 0.064(4) Uani 1 2 d S T P . .
H00G H 0.493889 0.834810 0.225403 0.077 Uiso 0.5 1 calc R . . . .
H00H H 0.506111 0.834809 0.274596 0.077 Uiso 0.5 1 calc R . . . .
C00W C 0.6414(3) 0.6656(4) 0.2468(3) 0.057(2) Uani 1 1 d . . . . .
H00I H 0.622072 0.632657 0.251093 0.068 Uiso 1 1 calc R . . . .
H00J H 0.621289 0.700137 0.243907 0.068 Uiso 1 1 calc R . . . .
C00X C 0.6849(3) 0.6722(5) 0.2848(3) 0.065(3) Uani 1 1 d . . . . .
C00Y C 0.6816(4) 0.6089(4) 0.2008(3) 0.061(2) Uani 1 1 d . . . . .
C00Z C 0.4546(4) 0.8950(5) 0.2475(4) 0.076(3) Uani 1 1 d . . . . .
C010 C 0.6508(4) 0.6899(4) 0.1371(3) 0.061(3) Uani 1 1 d . . . . .
C011 C 0.6348(4) 0.7323(5) 0.1021(4) 0.073(3) Uani 1 1 d . . . . .
N012 N 0.6882(4) 0.5524(6) 0.5226(4) 0.099(3) Uani 1 1 d . . . . .
C013 C 0.7108(4) 0.7628(5) 0.2572(3) 0.079(3) Uani 1 1 d . . . . .
H013 H 0.683286 0.762187 0.234265 0.094 Uiso 1 1 calc R . . . .
C014 C 0.5808(4) 0.5774(5) 0.4061(3) 0.073(3) Uani 1 1 d . . . . .
C016 C 0.5543(3) 0.6230(5) 0.4102(4) 0.073(3) Uani 1 1 d . . . . .
C017 C 0.7172(3) 0.7186(5) 0.2870(3) 0.065(3) Uani 1 1 d . . . . .
C019 C 0.6795(4) 0.6468(5) 0.1328(3) 0.066(3) Uani 1 1 d . . . . .
H019 H 0.689171 0.645137 0.108104 0.080 Uiso 1 1 calc R . . . .
C01A C 0.7315(4) 0.6386(5) 0.3528(3) 0.075(3) Uani 1 1 d . . . . .
C01B C 0.6961(4) 0.6040(5) 0.1625(4) 0.073(3) Uani 1 1 d . . . . .
C01C C 0.5313(4) 0.7724(5) 0.3969(4) 0.080(3) Uani 1 1 d . . . . .
C01D C 0.6560(3) 0.6566(5) 0.2071(3) 0.062(3) Uani 1 1 d . . . . .
C01E C 0.3874(4) 0.9150(4) 0.2740(4) 0.073(3) Uani 1 1 d . . . . .
C01F C 0.7233(4) 0.5576(6) 0.1566(4) 0.085(3) Uani 1 1 d . . . . .
H01F H 0.732376 0.554762 0.131634 0.102 Uiso 1 1 calc R . . . .
C01G C 0.5833(5) 0.4585(5) 0.2732(4) 0.076(3) Uani 1 1 d . . . . .
C01H C 0.7645(4) 0.6816(6) 0.3532(4) 0.081(3) Uani 1 1 d . . . . .
H01H H 0.792071 0.683657 0.376010 0.097 Uiso 1 1 calc R . . . .
O01I O 0.3469(4) 1.2295(5) 0.2380(3) 0.131(4) Uani 1 1 d . . . . .
C01J C 0.6219(5) 0.4198(6) 0.2740(5) 0.093(4) Uani 1 1 d . . . . .
C01K C 0.5869(4) 0.5280(5) 0.4313(4) 0.076(3) Uani 1 1 d . . . . .
C01M C 0.5417(4) 0.4558(4) 0.2458(4) 0.071(3) Uani 1 1 d . . . . .
C01N C 0.5660(4) 0.5280(5) 0.4643(4) 0.077(3) Uani 1 1 d . . . . .
H01N H 0.570785 0.496667 0.482895 0.092 Uiso 1 1 calc R . . . .
O01O O 0.5218(4) 0.9169(4) 0.4355(3) 0.128(4) Uani 1 1 d . . . . .
C01Q C 0.7592(4) 0.7209(6) 0.3223(4) 0.083(3) Uani 1 1 d . . . . .
C01R C 0.6963(4) 0.5644(5) 0.2299(4) 0.079(3) Uani 1 1 d . . . . .
H01R H 0.687809 0.566132 0.255140 0.095 Uiso 1 1 calc R . . . .
C01S C 0.5483(4) 0.6733(4) 0.3811(3) 0.072(3) Uani 1 1 d . . . . .
H01A H 0.566505 0.665675 0.360891 0.086 Uiso 1 1 calc R . . . .
H01B H 0.514269 0.676074 0.365594 0.086 Uiso 1 1 calc R . . . .
C01U C 0.7225(5) 0.5186(6) 0.2227(4) 0.095(4) Uani 1 1 d . . . . .
H01U H 0.730932 0.488613 0.242308 0.114 Uiso 1 1 calc R . . . .
C01V C 0.6144(4) 0.4758(6) 0.4267(4) 0.081(3) Uani 1 1 d . . . . .
C01W C 0.6145(5) 0.7400(6) 0.4198(3) 0.082(3) Uani 1 1 d . . . . .
C01X C 0.5379(4) 0.5745(5) 0.4697(4) 0.085(3) Uani 1 1 d . . . . .
C01Y C 0.3598(4) 0.9053(6) 0.3044(4) 0.087(4) Uani 1 1 d . . . . .
C01Z C 0.6504(4) 0.7040(6) 0.4174(4) 0.089(4) Uani 1 1 d . . . . .
H01Z H 0.642554 0.669031 0.402901 0.107 Uiso 1 1 calc R . . . .
C020 C 0.5432(4) 0.8255(5) 0.4176(3) 0.083(3) Uani 1 1 d . . . . .
C021 C 0.4134(5) 0.5629(6) 0.4030(4) 0.093(4) Uani 1 1 d . . . . .
H021 H 0.421414 0.602180 0.404368 0.112 Uiso 1 1 calc R . . . .
C022 C 0.7423(4) 0.8054(6) 0.2601(4) 0.093(4) Uani 1 1 d . . . . .
H022 H 0.736350 0.834692 0.239805 0.111 Uiso 1 1 calc R . . . .
C023 C 0.6687(7) 0.4202(8) 0.3046(7) 0.127(7) Uani 1 1 d . . . . .
C024 C 0.3739(5) 0.9584(5) 0.2460(4) 0.088(4) Uani 1 1 d . . . . .
H024 H 0.346787 0.980558 0.246266 0.106 Uiso 1 1 calc R . . . .
C025 C 0.5080(6) 0.8721(6) 0.4164(4) 0.102(4) Uani 1 1 d . . . . .
C026 C 0.4396(4) 0.9373(5) 0.2160(4) 0.086(4) Uani 1 1 d . . . . .
O027 O 0.2786(5) 0.9623(5) 0.4077(4) 0.152(4) Uani 1 1 d . . . . .
H02A H 0.278323 0.985077 0.387298 0.228 Uiso 1 1 d R . . . .
H02B H 0.267833 0.930108 0.395958 0.228 Uiso 1 1 d R . . . .
C028 C 0.5164(4) 0.5735(5) 0.5021(4) 0.086(3) Uani 1 1 d . . . . .
H028 H 0.523001 0.543151 0.521562 0.103 Uiso 1 1 calc R . . . .
C029 C 0.7369(5) 0.5170(6) 0.1852(5) 0.097(4) Uani 1 1 d . . . . .
H029 H 0.756392 0.486613 0.180706 0.117 Uiso 1 1 calc R . . . .
O02A O 0.3372(4) 1.0268(7) 0.4699(4) 0.182(6) Uani 1 1 d . . . . .
H02C H 0.352950 1.026309 0.495907 0.273 Uiso 1 1 d R . . . .
H02D H 0.307540 1.029509 0.469937 0.273 Uiso 1 1 d R . . . .
C02B C 0.4625(5) 0.9503(8) 0.1845(5) 0.120(5) Uani 1 1 d . . . . .
H02E H 0.490505 0.929794 0.184557 0.144 Uiso 1 1 calc R . . . .
C02C C 0.6969(5) 0.7164(8) 0.4351(4) 0.107(5) Uani 1 1 d . . . . .
H02F H 0.720630 0.689257 0.434041 0.129 Uiso 1 1 calc R . . . .
C02D C 0.5636(4) 0.7291(5) 0.4009(4) 0.077(3) Uani 1 1 d . . . . .
C02E C 0.7412(4) 0.5978(6) 0.3884(4) 0.084(3) Uani 1 1 d . . . . .
C02G C 0.5678(4) 0.3393(3) 0.1786(4) 0.117(6) Uani 1 1 d . . . . .
H02G H 0.592815 0.313104 0.179129 0.140 Uiso 1 1 calc R . . . .
C02X C 0.5276(5) 0.3402(4) 0.1450(3) 0.160(10) Uani 1 1 d G . . . .
H02X H 0.525020 0.314650 0.122638 0.193 Uiso 1 1 calc R . . . .
C02S C 0.4910(4) 0.3785(4) 0.1442(3) 0.135(7) Uani 1 1 d G . . . .
H02S H 0.463497 0.379092 0.121288 0.162 Uiso 1 1 calc R . . . .
C02N C 0.4947(3) 0.4158(3) 0.1770(3) 0.099(4) Uani 1 1 d G . . . .
H02N H 0.469769 0.441988 0.176430 0.119 Uiso 1 1 calc R . . . .
C01P C 0.5350(3) 0.4149(3) 0.2105(3) 0.073(3) Uani 1 1 d G . . . .
C02F C 0.5716(3) 0.3766(4) 0.2113(3) 0.096(4) Uani 1 1 d G . . . .
C02H C 0.3328(6) 1.0995(7) 0.2945(5) 0.108(4) Uani 1 1 d . . . . .
H02H H 0.309333 1.071157 0.293916 0.129 Uiso 1 1 calc R . . . .
C02J C 0.4997(5) 0.6648(6) 0.4474(5) 0.094(4) Uani 1 1 d . . . . .
H02J H 0.494805 0.697214 0.429889 0.113 Uiso 1 1 calc R . . . .
C02K C 0.7927(4) 0.7649(8) 0.3232(5) 0.107(5) Uani 1 1 d . . . . .
H02K H 0.821525 0.765589 0.344848 0.129 Uiso 1 1 calc R . . . .
C02L C 0.6128(6) 0.3804(5) 0.2407(6) 0.115(6) Uani 1 1 d . . . . .
H02L H 0.637707 0.355087 0.239173 0.138 Uiso 1 1 calc R . . . .
C02M C 0.4440(5) 0.5585(7) 0.3453(4) 0.109(5) Uani 1 1 d . . . . .
H02I H 0.424899 0.549882 0.317142 0.163 Uiso 1 1 calc GR . . . .
H02M H 0.476078 0.542702 0.349584 0.163 Uiso 1 1 calc GR . . . .
H02O H 0.446111 0.599878 0.349238 0.163 Uiso 1 1 calc GR . . . .
C02O C 0.6765(5) 0.4981(7) 0.5242(4) 0.098(4) Uani 1 1 d . . . . .
C02Q C 0.4772(5) 0.6620(5) 0.4752(4) 0.098(4) Uani 1 1 d . . . . .
H02Q H 0.454194 0.690314 0.475894 0.117 Uiso 1 1 calc R . . . .
C02R C 0.3291(6) 1.2169(7) 0.1993(5) 0.104(4) Uani 1 1 d . . . . .
C02T C 0.2812(7) 1.2472(11) 0.1349(6) 0.150(8) Uani 1 1 d . U . . .
H02T H 0.259867 1.275212 0.119947 0.180 Uiso 1 1 calc R . . . .
C02U C 0.5707(6) 0.2704(10) 0.3251(7) 0.138(7) Uani 1 1 d . . . . .
H02U H 0.585246 0.306722 0.326040 0.166 Uiso 1 1 calc R . . . .
C02W C 0.3832(6) 1.0132(6) 0.1860(6) 0.116(5) Uani 1 1 d . . . . .
H02W H 0.355369 1.034372 0.185596 0.140 Uiso 1 1 calc R . . . .
C02Y C 0.6257(5) 0.7932(7) 0.4386(4) 0.106(4) Uani 1 1 d . . . . .
C02Z C 0.5719(6) 0.2373(8) 0.3600(7) 0.123(6) Uani 1 1 d . . . . .
O030 O 0.3149(6) 0.9042(7) 0.4812(4) 0.180(5) Uani 1 1 d . . . . .
H03A H 0.322859 0.903580 0.508072 0.271 Uiso 1 1 d R . . . .
H03B H 0.291218 0.880380 0.473872 0.271 Uiso 1 1 d DR . . . .
C031 C 0.3564(7) 1.1819(7) 0.2661(6) 0.119(5) Uani 1 1 d . . . . .
C032 C 0.3399(6) 1.1692(8) 0.1789(6) 0.125(5) Uani 1 1 d . . . . .
H032 H 0.361528 1.141532 0.193905 0.150 Uiso 1 1 calc R . . . .
C033 C 0.3988(6) 0.9714(6) 0.2168(4) 0.100(4) Uani 1 1 d . . . . .
C034 C 0.3735(5) 1.0964(7) 0.3223(5) 0.099(4) Uani 1 1 d . . . . .
C035 C 0.6680(6) 0.6002(7) 0.5391(5) 0.119(5) Uani 1 1 d . . . . .
O036 O 0.6986(5) 0.3838(7) 0.3024(6) 0.206(7) Uani 1 1 d . . . . .
O037 O 0.3457(5) 0.8775(7) 0.4128(4) 0.188(7) Uani 1 1 d . . . . .
H03C H 0.374665 0.869244 0.412596 0.282 Uiso 1 1 d R . . . .
H03D H 0.337735 0.850294 0.427136 0.282 Uiso 1 1 d R . . . .
O038 O 0.6114(6) 0.7316(5) 0.5935(4) 0.175(6) Uani 1 1 d . . . . .
C039 C 0.3229(6) 1.1424(8) 0.2662(5) 0.116(5) Uani 1 1 d . . . . .
H039 H 0.292581 1.144538 0.246631 0.139 Uiso 1 1 calc R . . . .
C03B C 0.7841(5) 0.8070(6) 0.2930(5) 0.100(4) Uani 1 1 d . . . . .
H03E H 0.806519 0.836794 0.294622 0.119 Uiso 1 1 calc R . . . .
C03F C 0.5902(6) 0.8319(7) 0.4403(5) 0.121(5) Uani 1 1 d . . . . .
H03F H 0.598656 0.864206 0.457817 0.146 Uiso 1 1 calc R . . . .
C03H C 0.2979(8) 1.2553(9) 0.1742(7) 0.140(6) Uani 1 1 d . . . . .
H03H H 0.288673 1.288397 0.186266 0.168 Uiso 1 1 calc R . . . .
C03J C 0.7176(7) 0.5580(8) 0.4970(6) 0.137(6) Uani 1 1 d . . . . .
H03J H 0.731672 0.591198 0.489331 0.164 Uiso 1 1 calc R . . . .
C03K C 0.4064(8) 1.0247(8) 0.1566(6) 0.137(6) Uani 1 1 d . . . . .
H03K H 0.396392 1.054976 0.137453 0.164 Uiso 1 1 calc R . . . .
C03L C 0.6342(8) 0.6927(8) 0.5340(6) 0.144(7) Uani 1 1 d . . . . .
H03L H 0.628707 0.728382 0.520214 0.173 Uiso 1 1 calc R . . . .
C03M C 0.6279(7) 0.6876(7) 0.5718(6) 0.126(6) Uani 1 1 d . . . . .
C03N C 0.5439(7) 0.2419(10) 0.2866(7) 0.162(9) Uani 1 1 d . . . . .
H03N H 0.541540 0.261116 0.261309 0.194 Uiso 1 1 calc R . . . .
C03O C 0.2903(8) 1.2067(13) 0.1150(4) 0.151(10) Uani 1 1 d . U . . .
C03P C 0.4002(7) 1.1801(9) 0.2961(6) 0.135(6) Uani 1 1 d . . . . .
H03P H 0.424779 1.206722 0.296177 0.162 Uiso 1 1 calc R . . . .
C03R C 0.4861(5) 0.6160(7) 0.5057(5) 0.111(5) Uani 1 1 d . . . . .
H03R H 0.471191 0.615886 0.527406 0.133 Uiso 1 1 calc R . . . .
C03S C 0.4471(7) 0.9886(11) 0.1557(7) 0.173(10) Uani 1 1 d . . . . .
H03S H 0.462275 0.993017 0.134253 0.207 Uiso 1 1 calc R . . . .
C03T C 0.7100(6) 0.7679(10) 0.4546(5) 0.125(6) Uani 1 1 d . . . . .
H03T H 0.742715 0.777901 0.464251 0.150 Uiso 1 1 calc R . . . .
O03U O 0.500000 0.1645(8) 0.250000 0.229(13) Uani 1 2 d S T P . .
C03X C 0.4245(3) 1.0183(5) 0.3630(4) 0.150(8) Uani 1 1 d . . . . .
H03X H 0.450846 1.019422 0.351592 0.180 Uiso 1 1 calc R . . . .
N02I N 0.3839(4) 1.0542(4) 0.3518(3) 0.111(4) Uani 1 1 d G . . . .
C03Q C 0.3532(3) 1.0386(5) 0.3762(4) 0.130(6) Uani 1 1 d G . . . .
H03Q H 0.323350 1.055555 0.375082 0.156 Uiso 1 1 calc R . . . .
N03D N 0.3749(4) 0.9931(5) 0.4024(3) 0.139(5) Uani 1 1 d G . . . .
C03V C 0.4190(4) 0.9806(5) 0.3943(4) 0.144(7) Uani 1 1 d G . . . .
H03V H 0.440948 0.951951 0.407485 0.173 Uiso 1 1 calc R . . . .
C03Y C 0.7209(6) 0.5018(11) 0.4857(5) 0.143(7) Uani 1 1 d . . . . .
C042 C 0.3195(8) 1.1615(11) 0.1370(6) 0.148(8) Uani 1 1 d . . . . .
H042 H 0.324648 1.127640 0.123413 0.178 Uiso 1 1 calc R . . . .
C043 C 0.5239(8) 0.1939(9) 0.2847(9) 0.176(11) Uani 1 1 d . . . . .
C044 C 0.4061(7) 1.1387(9) 0.3250(6) 0.144(7) Uani 1 1 d . . . . .
H044 H 0.433784 1.139078 0.347790 0.173 Uiso 1 1 calc R . . . .
C045 C 0.4063(14) 0.4750(10) 0.3674(8) 0.249(17) Uani 1 1 d . . . . .
H04A H 0.433490 0.449368 0.377546 0.374 Uiso 1 1 calc GR . . . .
H04B H 0.392098 0.468307 0.337830 0.374 Uiso 1 1 calc GR . . . .
H04E H 0.382589 0.467856 0.382395 0.374 Uiso 1 1 calc GR . . . .
C046 C 0.6763(6) 0.8039(8) 0.4599(5) 0.125(5) Uani 1 1 d . . . . .
H046 H 0.685041 0.836170 0.477442 0.149 Uiso 1 1 calc R . . . .
C047 C 0.6421(8) 0.6380(8) 0.5959(6) 0.157(8) Uani 1 1 d . . . . .
H047 H 0.636608 0.633858 0.622208 0.188 Uiso 1 1 calc R . . . .
C048 C 0.5507(6) 0.1815(8) 0.3557(8) 0.155(8) Uani 1 1 d . . . . .
H048 H 0.552761 0.158448 0.379284 0.186 Uiso 1 1 calc R . . . .
C049 C 0.6489(7) 0.6455(10) 0.5146(6) 0.145(6) Uani 1 1 d . . . . .
H049 H 0.645663 0.645252 0.485796 0.174 Uiso 1 1 calc R . . . .
C04C C 0.5273(8) 0.1617(12) 0.3167(11) 0.211(14) Uani 1 1 d . . . . .
H04C H 0.513628 0.124674 0.313359 0.254 Uiso 1 1 calc R . . . .
C04D C 0.5941(7) 0.2308(5) 0.4362(4) 0.180(17) Uani 0.5 1 d . U . . .
H04D H 0.579190 0.195726 0.439333 0.216 Uiso 0.5 1 calc R . . . .
N015 N 0.5938(4) 0.2571(4) 0.3981(3) 0.115(4) Uani 1 1 d G . . . .
C01T C 0.6201(4) 0.3086(4) 0.4071(3) 0.096(4) Uani 1 1 d G U . . .
H01T H 0.625654 0.334750 0.387424 0.116 Uiso 1 1 calc R . . . .
N00N N 0.6367(3) 0.3141(4) 0.4507(3) 0.091(3) Uani 1 1 d G . . . .
C04K C 0.6206(7) 0.2660(6) 0.4687(3) 0.171(15) Uani 0.5 1 d G U . . .
H04K H 0.626528 0.258747 0.497362 0.205 Uiso 0.5 1 calc R . . . .
C04G C 0.4801(5) 0.9519(6) 0.5295(5) 0.163(6) Uani 1 1 d . U . . .
H04G H 0.505128 0.970893 0.549014 0.195 Uiso 1 1 calc R . . . .
C04M C 0.4369(6) 0.9770(4) 0.5060(5) 0.144(8) Uani 0.5 1 d G U . . .
H04M H 0.428002 1.015796 0.507074 0.173 Uiso 0.5 1 calc R . . . .
N02V N 0.4095(4) 0.9340(5) 0.4806(3) 0.132(4) Uani 1 1 d G U . . .
C040 C 0.4357(4) 0.8823(4) 0.4884(4) 0.132(5) Uani 1 1 d G U . . .
H040 H 0.425722 0.846598 0.475628 0.159 Uiso 1 1 calc R . . . .
N02P N 0.4793(4) 0.8934(5) 0.5186(4) 0.130(4) Uani 1 1 d G U . . .
C04H C 0.6642(7) 0.5966(7) 0.5797(5) 0.132(6) Uani 1 1 d . . . . .
H04H H 0.677156 0.564488 0.596151 0.159 Uiso 1 1 calc R . . . .
C19 C 0.5596(5) 0.8701(4) 0.5535(5) 0.111(9) Uani 0.5 1 d . U . . .
H19 H 0.567629 0.909392 0.555132 0.133 Uiso 0.5 1 calc R . . . .
C03E C 0.5132(4) 0.8531(5) 0.5341(4) 0.116(5) Uani 1 1 d G U . . .
C04F C 0.5014(4) 0.7956(6) 0.5317(5) 0.131(11) Uani 0.5 1 d G U . . .
H04F H 0.469734 0.783977 0.518429 0.157 Uiso 0.5 1 calc R . . . .
C04J C 0.5359(5) 0.7550(4) 0.5486(5) 0.190(10) Uani 1 1 d G U . . .
H04J H 0.527832 0.715714 0.546995 0.228 Uiso 1 1 calc R . . . .
C03I C 0.5822(5) 0.7720(5) 0.5680(4) 0.135(6) Uani 1 1 d G U . . .
C12 C 0.5941(4) 0.8295(5) 0.5704(6) 0.147(15) Uani 0.5 1 d G U . . .
H12 H 0.625728 0.841127 0.583698 0.176 Uiso 0.5 1 calc R . . . .
Zr Zr 0.6411(4) 0.5465(3) 0.3555(3) 0.0515(19) Uani 0.25 1 d . . . A 2
C4 C 0.2550(6) 1.2473(4) 0.0441(5) 0.158(7) Uani 1 1 d . U . . .
H4 H 0.263213 1.286400 0.048349 0.190 Uiso 1 1 calc R . . . .
N25 N 0.2659(5) 1.2038(6) 0.0746(3) 0.167(6) Uani 1 1 d G U . . .
C03A C 0.2473(4) 1.1516(5) 0.0555(3) 0.137(6) Uani 1 1 d G U . . .
H03G H 0.249462 1.115560 0.068656 0.164 Uiso 1 1 calc R . . . .
N01L N 0.2249(4) 1.1629(5) 0.0132(3) 0.114(4) Uani 1 1 d G U . . .
C5 C 0.2296(5) 1.2220(5) 0.0061(4) 0.116(9) Uani 0.5 1 d G U . . .
H5 H 0.217880 1.241194 -0.019460 0.139 Uiso 0.5 1 calc R . . . .
C2 C 0.6386(3) 0.6954(4) 0.1755(3) 0.056(2) Uani 1 1 d . . . . .
O1 O 0.6100(2) 0.7386(3) 0.18029(18) 0.0610(17) Uani 1 1 d . . . . .
O4 O 0.2795(10) 0.9125(14) 0.3471(8) 0.37(2) Uani 1 1 d . . . . .
H4A H 0.273928 0.878101 0.354284 0.556 Uiso 1 1 d R . . . .
H4B H 0.255948 0.919871 0.325584 0.556 Uiso 1 1 d R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.3750 1.7612 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O009 Zr1 O007 85.0(3) . 2_655 ?
O009 Zr1 O00K 88.8(3) . . ?
O00C Zr1 O007 163.7(3) . 2_655 ?
O00C Zr1 O009 79.5(3) . . ?
O00C Zr1 O00K 96.4(3) . . ?
O00C Zr1 O1 97.6(3) . 2_655 ?
O00F Zr1 O007 97.8(3) . 2_655 ?
O00F Zr1 O009 167.4(3) . . ?
O00F Zr1 O00C 98.4(3) . . ?
O00F Zr1 O00K 79.1(3) . . ?
O00F Zr1 O1 95.1(3) . 2_655 ?
O00K Zr1 O007 88.4(3) . 2_655 ?
O1 Zr1 O007 79.2(3) 2_655 2_655 ?
O1 Zr1 O009 97.5(3) 2_655 . ?
O1 Zr1 O00K 165.5(3) 2_655 . ?
O006 Zr2 O00D 86.2(3) . . ?
O008 Zr2 O006 162.3(3) . . ?
O008 Zr2 O00B 93.8(3) . . ?
O008 Zr2 O00D 79.2(3) . . ?
O008 Zr2 O00H 103.6(3) . . ?
O00A Zr2 O006 98.2(3) . . ?
O00A Zr2 O008 97.8(3) . . ?
O00A Zr2 O00B 94.0(3) . . ?
O00A Zr2 O00D 170.8(3) . . ?
O00A Zr2 O00H 83.7(4) . . ?
O00B Zr2 O006 77.5(3) . . ?
O00B Zr2 O00D 94.9(3) . . ?
O00H Zr2 O006 85.8(3) . . ?
O00H Zr2 O00B 162.6(4) . . ?
O00H Zr2 O00D 88.6(4) . . ?
O00E Co1 O00J 176.8(4) . . ?
O00E Co1 N00U 91.3(4) . . ?
O00G Co1 O00E 87.4(3) . . ?
O00G Co1 O00J 91.7(3) . . ?
O00G Co1 N00U 83.3(4) . . ?
O00J Co1 N00U 91.7(4) . . ?
N00N Co1 O00E 88.7(3) . . ?
N00N Co1 O00G 88.9(4) . . ?
N00N Co1 O00J 88.2(4) . . ?
N00N Co1 N00U 172.2(4) . . ?
N01L Co1 O00E 88(8) 8_566 . ?
N01L Co1 O00G 175(8) 8_566 . ?
N01L Co1 O00J 93(8) 8_566 . ?
N01L Co1 N00U 96.9(12) 8_566 . ?
N01L Co1 N00N 91.0(12) 8_566 . ?
O027 Co2 O02A 86.0(5) . . ?
O027 Co2 O030 85.0(6) . . ?
O027 Co2 N03D 94.2(5) . . ?
O02A Co2 O030 92.6(6) . . ?
O037 Co2 O027 87.6(5) . . ?
O037 Co2 O02A 173.3(6) . . ?
O037 Co2 O030 85.2(6) . . ?
O037 Co2 N03D 91.8(6) . . ?
O037 Co2 N02V 91.2(5) . . ?
N03D Co2 O02A 90.3(6) . . ?
N03D Co2 O030 177.0(5) . . ?
N02V Co2 O027 173.6(6) . . ?
N02V Co2 O02A 95.0(5) . . ?
N02V Co2 O030 88.6(6) . . ?
N02V Co2 N03D 92.1(5) . . ?
C01V O006 Zr2 138.9(6) . . ?
C01V O006 Zr 126.8(7) . . ?
C011 O007 Zr1 135.2(7) . 2_655 ?
C00O O008 Zr2 140.2(7) . . ?
C00O O008 Zr 132.1(7) . . ?
C01Y O009 Zr1 135.3(8) . . ?
C01G O00A Zr2 135.6(7) . . ?
C01G O00A Zr 147.4(7) . . ?
C014 O00B Zr2 140.6(6) . . ?
C014 O00B Zr 143.7(7) . . ?
C00R O00C Zr1 140.5(6) . . ?
C02E O00D Zr2 137.6(7) . . ?
C02E O00D Zr 132.3(7) . . ?
C01C O00F Zr1 138.9(7) . . ?
C01V O00G Co1 126.7(7) . . ?
C023 O00H Zr2 135.9(10) . . ?
C023 O00H Zr 140.3(10) . . ?
C025 O00K Zr1 137.0(8) . . ?
O008 C00O C00X 119.1(9) . . ?
O008 C00O C01A 119.8(10) . . ?
C00X C00O C01A 121.2(10) . . ?
C01M C00Q C01M 113.5(11) 2_655 . ?
O00C C00R C01E 119.4(10) . . ?
C00Z C00R O00C 118.8(9) . . ?
C00Z C00R C01E 121.8(10) . . ?
C021 N00S C02M 122.4(14) . . ?
C021 N00S C045 119.1(15) . . ?
C02M N00S C045 118.2(13) . . ?
C016 C00T C01X 120.2(9) . . ?
C016 C00T C02J 124.3(10) . . ?
C02J C00T C01X 115.4(11) . . ?
C02O N00U Co1 123.3(10) . . ?
C03Y N00U Co1 127.0(11) . . ?
C03Y N00U C02O 102.1(13) . . ?
C00Z C00V C00Z 115.3(12) . 2_655 ?
C01D C00W C00X 112.0(7) . . ?
C00O C00X C00W 119.0(9) . . ?
C00O C00X C017 120.8(9) . . ?
C017 C00X C00W 120.2(9) . . ?
C01D C00Y C01B 119.6(9) . . ?
C01D C00Y C01R 124.0(9) . . ?
C01R C00Y C01B 116.4(10) . . ?
C00R C00Z C00V 119.1(9) . . ?
C00R C00Z C026 121.2(11) . . ?
C026 C00Z C00V 119.6(11) . . ?
C019 C010 C011 118.5(10) . . ?
C019 C010 C2 118.6(9) . . ?
C2 C010 C011 122.9(10) . . ?
O007 C011 C010 120.9(10) . . ?
O00I C011 O007 120.4(11) . . ?
O00I C011 C010 118.7(11) . . ?
C02O N012 C035 126.3(14) . . ?
C02O N012 C03J 109.2(13) . . ?
C03J N012 C035 123.7(15) . . ?
C022 C013 C017 122.5(11) . . ?
O00B C014 C01K 118.2(9) . . ?
C016 C014 O00B 117.2(9) . . ?
C016 C014 C01K 124.5(10) . . ?
C00T C016 C01S 120.3(9) . . ?
C014 C016 C00T 118.3(10) . . ?
C014 C016 C01S 121.4(10) . . ?
C00X C017 C01Q 117.9(10) . . ?
C013 C017 C00X 124.2(9) . . ?
C013 C017 C01Q 117.9(10) . . ?
C010 C019 C01B 124.3(10) . . ?
C00O C01A C02E 124.2(11) . . ?
C01H C01A C00O 117.2(11) . . ?
C01H C01A C02E 118.5(10) . . ?
C019 C01B C00Y 116.3(10) . . ?
C01F C01B C00Y 120.1(11) . . ?
C01F C01B C019 123.6(11) . . ?
O00F C01C C020 119.7(11) . . ?
O00F C01C C02D 118.0(10) . . ?
C02D C01C C020 122.2(10) . . ?
C00Y C01D C00W 122.4(9) . . ?
C2 C01D C00W 116.6(9) . . ?
C2 C01D C00Y 120.7(9) . . ?
C00R C01E C01Y 122.8(10) . . ?
C024 C01E C00R 118.3(11) . . ?
C024 C01E C01Y 118.8(11) . . ?
C029 C01F C01B 121.4(12) . . ?
O00A C01G C01J 117.4(12) . . ?
C01M C01G O00A 118.9(10) . . ?
C01M C01G C01J 123.5(13) . . ?
C01Q C01H C01A 123.3(11) . . ?
C02R O01I C031 115.8(13) . . ?
C01G C01J C023 125.6(15) . . ?
C02L C01J C01G 114.8(14) . . ?
C02L C01J C023 119.5(13) . . ?
C014 C01K C01V 126.1(10) . . ?
C01N C01K C014 117.6(9) . . ?
C01N C01K C01V 116.4(9) . . ?
C01G C01M C00Q 121.5(10) . . ?
C01G C01M C01P 118.9(10) . . ?
C01P C01M C00Q 119.5(10) . . ?
C01X C01N C01K 119.7(10) . . ?
C01H C01Q C017 119.3(10) . . ?
C01H C01Q C02K 122.8(12) . . ?
C02K C01Q C017 117.8(12) . . ?
C01U C01R C00Y 122.0(11) . . ?
C02D C01S C016 115.6(9) . . ?
C01R C01U C029 119.0(12) . . ?
O006 C01V C01K 118.0(10) . . ?
O00G C01V O006 121.0(10) . . ?
O00G C01V C01K 121.0(10) . . ?
C01Z C01W C02D 124.6(12) . . ?
C01Z C01W C02Y 119.3(12) . . ?
C02Y C01W C02D 115.9(13) . . ?
C01N C01X C00T 119.5(10) . . ?
C028 C01X C00T 121.3(10) . . ?
C028 C01X C01N 119.2(11) . . ?
O009 C01Y C01E 122.5(10) . . ?
O00P C01Y O009 120.1(13) . . ?
O00P C01Y C01E 117.3(12) . . ?
C02C C01Z C01W 122.3(15) . . ?
C01C C020 C025 123.6(11) . . ?
C03F C020 C01C 115.9(12) . . ?
C03F C020 C025 120.5(12) . . ?
O00L C021 N00S 126.6(14) . . ?
C013 C022 C03B 120.3(13) . . ?
O00H C023 C01J 119.6(12) . . ?
O036 C023 O00H 121(2) . . ?
O036 C023 C01J 119(2) . . ?
C01E C024 C033 122.4(12) . . ?
O00K C025 C020 118.6(11) . . ?
O01O C025 O00K 122.5(14) . . ?
O01O C025 C020 118.8(14) . . ?
C00Z C026 C033 117.1(12) . . ?
C02B C026 C00Z 126.0(12) . . ?
C02B C026 C033 116.9(12) . . ?
C03R C028 C01X 119.8(12) . . ?
C01F C029 C01U 121.0(12) . . ?
C03S C02B C026 124.2(17) . . ?
C01Z C02C C03T 120.8(16) . . ?
C01C C02D C01S 119.8(10) . . ?
C01C C02D C01W 120.1(11) . . ?
C01W C02D C01S 119.6(10) . . ?
O00D C02E C01A 118.6(10) . . ?
O00M C02E O00D 121.9(11) . . ?
O00M C02E C01A 119.5(12) . . ?
C02X C02G C02F 120.0 . . ?
C02S C02X C02G 120.0 . . ?
C02X C02S C02N 120.0 . . ?
C02S C02N C01P 120.0 . . ?
C02N C01P C01M 122.1(7) . . ?
C02F C01P C01M 117.8(8) . . ?
C02F C01P C02N 120.0 . . ?
C01P C02F C02G 120.0 . . ?
C02L C02F C02G 119.1(9) . . ?
C02L C02F C01P 120.3(9) . . ?
C034 C02H C039 121.4(17) . . ?
C02Q C02J C00T 123.5(13) . . ?
C03B C02K C01Q 121.1(12) . . ?
C02F C02L C01J 124.1(11) . . ?
N012 C02O N00U 112.5(14) . . ?
C02J C02Q C03R 121.4(13) . . ?
O01I C02R C032 126.6(16) . . ?
O01I C02R C03H 118.6(16) . . ?
C03H C02R C032 114.7(15) . . ?
C03O C02T C03H 126(3) . . ?
C02Z C02U C03N 112(2) . . ?
C03K C02W C033 123.0(16) . . ?
C01W C02Y C046 116.9(14) . . ?
C03F C02Y C01W 121.1(14) . . ?
C03F C02Y C046 121.7(16) . . ?
C02U C02Z C048 120.5(19) . . ?
N015 C02Z C02U 120.3(18) . . ?
N015 C02Z C048 119(2) . . ?
C039 C031 O01I 121.6(17) . . ?
C039 C031 C03P 120.0(17) . . ?
C03P C031 O01I 118.2(17) . . ?
C042 C032 C02R 121.0(19) . . ?
C024 C033 C026 118.8(12) . . ?
C02W C033 C024 122.7(16) . . ?
C02W C033 C026 118.2(15) . . ?
C02H C034 N02I 122.4(15) . . ?
C02H C034 C044 119.6(16) . . ?
C044 C034 N02I 117.8(14) . . ?
C049 C035 N012 120.9(15) . . ?
C049 C035 C04H 120.3(15) . . ?
C04H C035 N012 118.5(15) . . ?
C03I O038 C03M 114.4(12) . . ?
C031 C039 C02H 119.8(16) . . ?
C02K C03B C022 120.2(11) . . ?
C020 C03F C02Y 123.0(13) . . ?
C02T C03H C02R 122(2) . . ?
N012 C03J C03Y 100.6(17) . . ?
C02W C03K C03S 117.8(15) . . ?
C03M C03L C049 120.6(16) . . ?
C03L C03M O038 125.2(16) . . ?
C03L C03M C047 121.5(17) . . ?
C047 C03M O038 113.0(16) . . ?
C043 C03N C02U 125(3) . . ?
C02T C03O C042 118.3(16) . . ?
C02T C03O N25 117(3) . . ?
N25 C03O C042 124(3) . . ?
C044 C03P C031 116.9(18) . . ?
C028 C03R C02Q 118.3(12) . . ?
C02B C03S C03K 119.6(19) . . ?
C046 C03T C02C 119.7(16) . . ?
C043 O03U C043 120(3) 2_655 . ?
C03V C03X N02I 108.0 . . ?
C034 N02I C03X 128.3(10) . . ?
C034 N02I C03Q 123.7(10) . . ?
C03X N02I C03Q 108.0 . . ?
N03D C03Q N02I 108.0 . . ?
C03Q N03D Co2 125.4(7) . . ?
C03Q N03D C03V 108.0 . . ?
C03V N03D Co2 126.6(7) . . ?
C03X C03V N03D 108.0 . . ?
N00U C03Y C03J 115.5(16) . . ?
C032 C042 C03O 117(2) . . ?
C03N C043 O03U 128(3) . . ?
C03N C043 C04C 123(2) . . ?
C04C C043 O03U 109(2) . . ?
C03P C044 C034 121.9(16) . . ?
C03T C046 C02Y 119.9(16) . . ?
C04H C047 C03M 117.1(18) . . ?
C04C C048 C02Z 119(2) . . ?
C035 C049 C03L 117.2(16) . . ?
C043 C04C C048 120(2) . . ?
C04K C04D N015 108.0 . . ?
C02Z N015 C04D 126.3(13) . . ?
C02Z N015 C01T 125.6(13) . . ?
C01T N015 C04D 108.0 . . ?
N00N C01T N015 108.0 . . ?
C01T N00N Co1 122.6(6) . . ?
C01T N00N C04K 108.0 . . ?
C04K N00N Co1 129.0(6) . . ?
N00N C04K C04D 108.0 . . ?
C04M C04G N02P 108.0 . . ?
N02V C04M C04G 108.0 . . ?
C04M N02V Co2 121.3(8) . . ?
C04M N02V C040 108.0 . . ?
C040 N02V Co2 130.7(8) . . ?
N02V C040 N02P 108.0 . . ?
C040 N02P C04G 108.0 . . ?
C03E N02P C04G 127.7(11) . . ?
C03E N02P C040 124.3(10) . . ?
C047 C04H C035 121.4(16) . . ?
C03E C19 C12 120.0 . . ?
N02P C03E C19 119.5(10) . . ?
N02P C03E C04F 120.5(10) . . ?
C04F C03E C19 120.0 . . ?
C03E C04F C04J 120.0 . . ?
C03I C04J C04F 120.0 . . ?
C04J C03I O038 116.3(12) . . ?
C04J C03I C12 120.0 . . ?
C12 C03I O038 121.5(11) . . ?
C03I C12 C19 120.0 . . ?
O006 Zr O00A 88.3(4) . . ?
O006 Zr O00H 73.4(3) . . ?
O008 Zr O006 161.2(5) . . ?
O008 Zr O00A 89.9(5) . . ?
O008 Zr O00D 83.1(5) . . ?
O008 Zr O00H 88.7(4) . . ?
O00A Zr O00H 67.1(3) . . ?
O00B Zr O006 86.3(5) . . ?
O00B Zr O008 112.4(6) . . ?
O00B Zr O00A 98.0(6) . . ?
O00B Zr O00D 116.2(6) . . ?
O00B Zr O00H 154.7(7) . . ?
O00D Zr O006 87.7(5) . . ?
O00D Zr O00A 145.2(4) . . ?
O00D Zr O00H 78.7(4) . . ?
N25 C4 C5 144.3(18) . 7_575 ?
C5 C4 N25 108.0 . . ?
C5 C4 C5 64.7(12) . 7_575 ?
C03O N25 C4 130.0(16) . . ?
C03O N25 C03A 122.0(16) . . ?
C03A N25 C4 108.0 . . ?
N25 C03A N01L 108.0 . . ?
C03A N01L Co1 123.0(7) . 8_465 ?
C03A N01L C5 108.0 . . ?
C5 N01L Co1 123.0(7) . 8_465 ?
C4 C5 N01L 108.0 . . ?
C01D C2 C010 120.0(9) . . ?
O1 C2 C010 119.1(9) . . ?
O1 C2 C01D 120.8(9) . . ?
C2 O1 Zr1 141.4(6) . 2_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O007 2.154(7) 2_655 ?
Zr1 O009 2.138(7) . ?
Zr1 O00C 2.008(7) . ?
Zr1 O00F 1.965(7) . ?
Zr1 O00K 2.144(8) . ?
Zr1 O1 2.024(7) 2_655 ?
Zr2 O006 2.149(7) . ?
Zr2 O008 2.010(8) . ?
Zr2 O00A 1.942(8) . ?
Zr2 O00B 2.091(8) . ?
Zr2 O00D 2.183(9) . ?
Zr2 O00H 2.045(10) . ?
Co1 O00E 2.074(7) . ?
Co1 O00G 2.051(7) . ?
Co1 O00J 2.083(7) . ?
Co1 N00U 2.095(11) . ?
Co1 N00N 2.036(8) . ?
Co1 N01L 2.0(2) 8_566 ?
Co2 O027 2.005(13) . ?
Co2 O02A 2.052(15) . ?
Co2 O030 2.095(16) . ?
Co2 O037 1.993(16) . ?
Co2 N03D 2.033(11) . ?
Co2 N02V 1.994(9) . ?
O006 C01V 1.332(13) . ?
O006 Zr 2.202(12) . ?
O007 C011 1.303(14) . ?
O008 C00O 1.339(13) . ?
O008 Zr 1.963(12) . ?
O009 C01Y 1.267(14) . ?
O00A C01G 1.394(14) . ?
O00A Zr 2.241(13) . ?
O00B C014 1.377(12) . ?
O00B Zr 1.633(11) . ?
O00C C00R 1.350(12) . ?
O00D C02E 1.274(14) . ?
O00D Zr 2.068(14) . ?
O00F C01C 1.364(13) . ?
O00G C01V 1.230(13) . ?
O00H C023 1.27(2) . ?
O00H Zr 2.553(12) . ?
O00I C011 1.241(13) . ?
O00K C025 1.252(16) . ?
O00L C021 1.256(16) . ?
O00M C02E 1.202(13) . ?
C00O C00X 1.359(15) . ?
C00O C01A 1.457(15) . ?
O00P C01Y 1.258(13) . ?
C00Q C01M 1.513(13) 2_655 ?
C00Q C01M 1.513(13) . ?
C00R C00Z 1.352(15) . ?
C00R C01E 1.415(15) . ?
N00S C021 1.280(16) . ?
N00S C02M 1.406(17) . ?
N00S C045 1.46(3) . ?
C00T C016 1.398(16) . ?
C00T C01X 1.442(16) . ?
C00T C02J 1.414(16) . ?
N00U C02O 1.339(17) . ?
N00U C03Y 1.33(2) . ?
C00V C00Z 1.545(14) . ?
C00V C00Z 1.545(14) 2_655 ?
C00W C00X 1.544(13) . ?
C00W C01D 1.528(13) . ?
C00X C017 1.431(14) . ?
C00Y C01B 1.467(15) . ?
C00Y C01D 1.393(14) . ?
C00Y C01R 1.416(15) . ?
C00Z C026 1.433(17) . ?
C010 C011 1.514(16) . ?
C010 C019 1.349(14) . ?
C010 C2 1.441(14) . ?
N012 C02O 1.323(17) . ?
N012 C035 1.447(18) . ?
N012 C03J 1.38(2) . ?
C013 C017 1.420(15) . ?
C013 C022 1.345(15) . ?
C014 C016 1.350(15) . ?
C014 C01K 1.418(15) . ?
C016 C01S 1.514(15) . ?
C017 C01Q 1.456(15) . ?
C019 C01B 1.407(16) . ?
C01A C01H 1.393(17) . ?
C01A C02E 1.501(17) . ?
C01B C01F 1.395(16) . ?
C01C C020 1.425(16) . ?
C01C C02D 1.369(16) . ?
C01D C2 1.385(14) . ?
C01E C01Y 1.485(17) . ?
C01E C024 1.372(16) . ?
C01F C029 1.335(18) . ?
C01G C01J 1.441(17) . ?
C01G C01M 1.312(16) . ?
C01H C01Q 1.367(17) . ?
O01I C02R 1.296(16) . ?
O01I C031 1.442(18) . ?
C01J C023 1.47(2) . ?
C01J C02L 1.42(2) . ?
C01K C01N 1.410(15) . ?
C01K C01V 1.497(15) . ?
C01M C01P 1.497(13) . ?
C01N C01X 1.407(15) . ?
O01O C025 1.241(15) . ?
C01Q C02K 1.415(18) . ?
C01R C01U 1.378(16) . ?
C01S C02D 1.480(15) . ?
C01U C029 1.440(19) . ?
C01W C01Z 1.368(18) . ?
C01W C02D 1.470(16) . ?
C01W C02Y 1.397(19) . ?
C01X C028 1.402(16) . ?
C01Z C02C 1.355(17) . ?
C020 C025 1.494(19) . ?
C020 C03F 1.386(19) . ?
C022 C03B 1.406(18) . ?
C023 O036 1.236(17) . ?
C024 C033 1.408(19) . ?
C026 C02B 1.431(19) . ?
C026 C033 1.443(19) . ?
C028 C03R 1.362(18) . ?
C02B C03S 1.31(2) . ?
C02C C03T 1.38(2) . ?
C02G C02X 1.3900 . ?
C02G C02F 1.3900 . ?
C02X C02S 1.3900 . ?
C02S C02N 1.3900 . ?
C02N C01P 1.3900 . ?
C01P C02F 1.3900 . ?
C02F C02L 1.34(2) . ?
C02H C034 1.299(19) . ?
C02H C039 1.36(2) . ?
C02J C02Q 1.285(17) . ?
C02K C03B 1.39(2) . ?
C02Q C03R 1.462(19) . ?
C02R C032 1.40(2) . ?
C02R C03H 1.39(2) . ?
C02T C03H 1.29(2) . ?
C02T C03O 1.23(3) . ?
C02U C02Z 1.40(3) . ?
C02U C03N 1.48(2) . ?
C02W C033 1.41(2) . ?
C02W C03K 1.37(2) . ?
C02Y C03F 1.39(2) . ?
C02Y C046 1.48(2) . ?
C02Z C048 1.44(2) . ?
C02Z N015 1.350(19) . ?
C031 C039 1.35(2) . ?
C031 C03P 1.40(2) . ?
C032 C042 1.38(2) . ?
C034 N02I 1.377(18) . ?
C034 C044 1.36(2) . ?
C035 C049 1.37(2) . ?
C035 C04H 1.41(2) . ?
O038 C03M 1.42(2) . ?
O038 C03I 1.399(14) . ?
C03J C03Y 1.38(3) . ?
C03K C03S 1.47(3) . ?
C03L C03M 1.34(2) . ?
C03L C049 1.41(2) . ?
C03M C047 1.41(2) . ?
C03N C043 1.26(3) . ?
C03O C042 1.43(3) . ?
C03O N25 1.354(17) . ?
C03P C044 1.35(2) . ?
C03T C046 1.35(2) . ?
O03U C043 1.37(2) . ?
O03U C043 1.37(2) 2_655 ?
C03X N02I 1.4200 . ?
C03X C03V 1.4200 . ?
N02I C03Q 1.4200 . ?
C03Q N03D 1.4200 . ?
N03D C03V 1.4200 . ?
C043 C04C 1.30(4) . ?
C047 C04H 1.36(2) . ?
C048 C04C 1.38(3) . ?
C04D N015 1.4200 . ?
C04D C04K 1.4200 . ?
N015 C01T 1.4200 . ?
C01T N00N 1.4200 . ?
N00N C04K 1.4200 . ?
C04G C04M 1.4200 . ?
C04G N02P 1.4200 . ?
C04M N02V 1.4200 . ?
N02V C040 1.4200 . ?
C040 N02P 1.4200 . ?
N02P C03E 1.364(12) . ?
C19 C03E 1.3900 . ?
C19 C12 1.3900 . ?
C03E C04F 1.3900 . ?
C04F C04J 1.3900 . ?
C04J C03I 1.3900 . ?
C03I C12 1.3900 . ?
C4 N25 1.4200 . ?
C4 C5 2.00(3) 7_575 ?
C4 C5 1.4200 . ?
N25 C03A 1.4200 . ?
C03A N01L 1.4200 . ?
N01L C5 1.4200 . ?
C2 O1 1.349(11) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.351 0.250 530 142 ' '
2 0.000 0.553 0.250 37 2 ' '
3 0.000 0.649 0.750 529 142 ' '
4 0.000 0.447 0.750 38 2 ' '
5 0.215 0.342 0.155 7 3 ' '
6 0.215 0.658 0.655 7 3 ' '
7 0.500 0.851 0.250 530 142 ' '
8 0.500 0.149 0.750 529 142 ' '
9 0.285 0.842 0.345 8 3 ' '
10 0.285 0.158 0.845 7 3 ' '
11 0.500 0.053 0.250 37 2 ' '
12 0.500 0.947 0.750 38 2 ' '
13 0.715 0.842 0.155 7 3 ' '
14 0.715 0.158 0.655 7 3 ' '
15 0.785 0.342 0.345 8 3 ' '
16 0.785 0.658 0.845 7 3 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
4 0 0 5.476
3 1 0 4.419
6 4 0 10.553
1 1 1 2.617
-6 4 1 10.360
-1 1 2 2.897
1 1 2 3.459
-5 3 2 8.246
-1 3 2 5.469
5 3 2 9.279
-3 1 3 4.918
-6 2 3 8.669
3 3 3 7.873
-2 4 3 7.614
4 4 3 9.851
6 4 3 11.866
4 0 4 8.191
6 0 4 10.602
-2 2 4 5.802
2 4 4 8.978
-4 2 5 7.633
-3 3 5 7.943
0 4 5 8.867
-5 1 6 8.591
-4 0 8 9.601
