#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:07:08 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/71/7247193.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_7247193
loop_
_publ_author_name
'Habib, Faiza'
'Tocher, Derek A.'
'Carmalt, Claire J.'
_publ_section_title
;
 Encapsulation of N-containing compounds in a new hydrophilic Cd-based
 crystalline sponge via coordinative alignment method
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5001
_journal_page_last               5011
_journal_paper_doi               10.1039/D3CE00592E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety
'C131.25 H100.25 Cd7 N15.25 O46.25, 5(C3 H7 N O)'
_chemical_formula_sum            'C147.75 H0.25 Cd7 N20.75 O51.75'
_chemical_formula_weight         3680.24
_chemical_name_systematic
'catena- [tetrakis(μ6-4,4?4??-[1,3,5-benzenetriyltris(carbonylimino)]-trisbenzoateo)-bis(μ3-oxo)-tetra(dimethlyformamide)-tetraaqua-hepta cadmium dimethylformamide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-21 deposited with the CCDC.	2023-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6954(2)
_cell_length_b                   42.2913(4)
_cell_length_c                   33.8929(4)
_cell_measurement_reflns_used    54078
_cell_measurement_temperature    149.4(8)
_cell_measurement_theta_max      72.4590
_cell_measurement_theta_min      3.5890
_cell_volume                     21055.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.4(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -21.00   1.00    5.71    --  -43.17 -38.00 150.00   25
  2  ω   -116.00 -84.00   1.00    5.71    --  -43.17 -38.00 150.00   32
  3  ω   -122.00 -16.00   1.00    5.71    --  -43.17 -19.00-120.00  106
  4  ω    -54.00  29.00   1.00    5.71    --  -43.17  38.00  60.00   83
  5  ω    -84.00  -9.00   1.00    5.71    --  -43.17 125.00 150.00   75
  6  ω     40.00  81.00   1.00    5.71    --   43.17 -99.00  60.00   41
  7  ω     75.00 107.00   1.00   22.85    --  103.94 -94.00 -90.00   32
  8  ω     44.00 110.00   1.00   22.85    --  103.94-125.00 -60.00   66
  9  ω     37.00  90.00   1.00   22.85    --  103.94 -45.00  90.00   53
 10  ω    110.00 161.00   1.00   22.85    --  103.94 125.00  90.00   51
 11  ω     82.00 176.00   1.00   22.85    --  103.94  30.00  60.00   94
 12  ω     40.00 110.00   1.00   22.85    --  103.94 -45.00   0.00   70
 13  ω     80.00 178.00   1.00   22.85    --  103.94  30.00 150.00   98
 14  ω     58.00 102.00   1.00   22.85    --  103.94 -94.00 120.00   44
 15  ω     33.00  89.00   1.00   22.85    --  103.94-125.00-120.00   56
 16  ω     77.00 111.00   1.00   22.85    --  103.94-125.00 120.00   34
 17  ω     81.00 107.00   1.00   22.85    --  103.94 -94.00 150.00   26
 18  ω    117.00 178.00   1.00   22.85    --  103.94  77.00   0.00   61
 19  ω     24.00  49.00   1.00   22.85    --  103.94 -94.00 120.00   25
 20  ω     98.00 153.00   1.00   22.85    --  103.94 125.00  60.00   55
 21  ω     33.00 107.00   1.00   22.85    --  103.94-102.00  28.64   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0250140000
_diffrn_orient_matrix_UB_12      0.0303783000
_diffrn_orient_matrix_UB_13      -0.0228974000
_diffrn_orient_matrix_UB_21      0.0703295000
_diffrn_orient_matrix_UB_22      -0.0083295000
_diffrn_orient_matrix_UB_23      -0.0312034000
_diffrn_orient_matrix_UB_31      -0.0736662000
_diffrn_orient_matrix_UB_32      -0.0182877000
_diffrn_orient_matrix_UB_33      -0.0238822000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            160787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.912
_diffrn_reflns_theta_min         3.409
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             7128
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.064
_refine_diff_density_max         5.449
_refine_diff_density_min         -2.701
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2066
_refine_ls_number_reflns         41170
_refine_ls_number_restraints     381
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1211P)²+111.6593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31558
_reflns_number_total             41170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00592e2.cif
_cod_data_source_block           xstr1329
_cod_depositor_comments
'Adding full bibliography for 7247186--7247196.cif.'
_cod_database_code               7247193
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C36H32N5O12Cd2
_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 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N4-C33 = N4-C34
 1.45 with sigma of 0.002
 N8-C66 = N8-C67 = N9-C69 = N9-C70 = N13-C102 = N13-C103 = N18-C138 = N18-C137
 = N22-C147 = N22-C146 = N21-C150 = N21-C149 = N20-C141 = N20-C140 = N19-C144 =
 N19-C143
 1.45 with sigma of 0.002
 N8-C65 = N9-C68 = N13-C101 = N17-C136 = N18-C139 = N4-C32 = N19-C145 = N20-
 C142 = N21-C151 = N22-C148
 1.34 with sigma of 0.002
 O38-C101 = O27-C68 = O26-C65 = O51-C148 = O53-C151 = O49-C139 = O13-C32 = O52-
 C145 = O50-C142
 1.23 with sigma of 0.02
 O22-C64 = O21-C64
 1.23 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
O22 \\sim C64: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C137 \\sim N18 \\sim O49 \\sim C139 \\sim C138: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C148 \\sim O51 \\sim N22 \\sim C146 \\sim C147: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
O52 \\sim C145 \\sim N19 \\sim C144 \\sim C143: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
N20 \\sim C142 \\sim O50 \\sim C140 \\sim C141: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
Uanis(O22) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C144) \\sim Ueq, Uanis(N19) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C145)
\\sim Ueq, Uanis(O52) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C137) \\sim Ueq, Uanis(N18) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(O49)
\\sim Ueq, Uanis(C138) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(N20) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(C140)
\\sim Ueq, Uanis(C141) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O27) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O26) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O38) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(C102) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C134) \\sim Ueq, Uanis(N17) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C136)
\\sim Ueq, Uanis(O48) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C31) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O21) = Uanis(O22)
Uanis(C64) = Uanis(C61)
Uanis(O22) = Uanis(C64) = Uanis(O21)
Uanis(C32) = Uanis(O13) = Uanis(N4) = Uanis(C34) = Uanis(C33)
Uanis(C65) = Uanis(O26) = Uanis(N8)
4. Others
 Fixed Sof: O24(0.5) O27(0.75) N8(0.5) N9(0.75) C66(0.5) H66A(0.5) H66B(0.5)
 H66C(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C68(0.75) H68(0.75) C69(0.75)
 H69A(0.75) H69B(0.75) H69C(0.75) C70(0.75) H70A(0.75) H70B(0.75) H70C(0.75)
 O50(0.5) N20(0.5) C140(0.5) H14B(0.5) H14C(0.5) H14D(0.5) C141(0.5) H14E(0.5)
 H14F(0.5) H14G(0.5) C142(0.5) H142(0.5) O52(0.5) N19(0.5) C143(0.5) H14N(0.5)
 H14O(0.5) H14P(0.5) C144(0.5) H14Q(0.5) H14R(0.5) H14S(0.5) C145(0.5) H145(0.5)
 Fixed Uiso: H13D(0.11258) H13E(0.11258) H13F(0.11258)
5.a Rotating group:
 O10(H10A,H10B), O34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N5(H5), N6(H6), N7(H7), N10(H10), N11(H11), N12(H12),
 N14(H14), N15(H15), N16(H16), C3(H3A), C4(H4), C6(H6A), C7(H7A), C10(H10C),
 C12(H12A), C14(H14A), C17(H17), C18(H18), C20(H20), C21(H21), C25(H25),
 C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C37(H37), C38(H38), C40(H40),
  C41(H41), C44(H44), C46(H46), C48(H48), C51(H51), C52(H52), C54(H54),
 C55(H55), C59(H59), C60(H60), C62(H62), C63(H63), C65(H65), C68(H68), C73(H73),
  C74(H74), C76(H76), C77(H77), C80(H80), C82(H82), C84(H84), C87(H87),
 C88(H88), C90(H90), C91(H91), C95(H95), C96(H96), C98(H98), C99(H99),
 C101(H101), C106(H106), C107(H107), C109(H109), C110(H110), C113(H113),
 C115(H115), C117(H117), C120(H120), C121(H121), C123(H123), C124(H124),
 C128(H128), C129(H129), C131(H131), C132(H132), C136(H136), C139(H139),
 C142(H142), C148(H148), C145(H145), C151(H151)
5.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34C,H34D,H34E), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C134(H13A,H13B,H13C), C135(H13D,H13E,H13F), C137(H13G,
 H13H,H13I), C138(H13J,H13K,H13L), C140(H14B,H14C,H14D), C141(H14E,H14F,H14G),
 C146(H14H,H14I,H14J), C147(H14K,H14L,H14M), C143(H14N,H14O,H14P), C144(H14Q,
 H14R,H14S), C149(H14T,H14U,H14V), C150(H15A,H15B,H15C)
;
_olex2_date_sample_data_collection 2021-03-22
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.774
_oxdiff_exptl_absorpt_empirical_full_min 0.720
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.67065(3) 0.90718(2) 0.42763(2) 0.03110(11) Uani 1 1 d . . . . .
Cd2 Cd 0.26269(3) 0.90894(2) 0.41353(2) 0.03119(11) Uani 1 1 d . . . . .
Cd3 Cd 0.45898(3) 0.86533(2) 0.44814(2) 0.02736(10) Uani 1 1 d . . . . .
Cd4 Cd 0.51130(4) 0.42897(2) 0.42161(2) 0.04818(14) Uani 1 1 d . . . . .
Cd5 Cd 0.71626(5) 0.39575(2) 0.38076(2) 0.05680(16) Uani 1 1 d . . . . .
Cd6 Cd 0.55129(4) 0.34612(2) 0.42095(2) 0.04322(13) Uani 1 1 d . . . . .
Cd7 Cd 0.80292(4) 0.12420(2) -0.10251(2) 0.04201(13) Uani 1 1 d . . . . .
O1 O 0.7375(5) 1.07878(13) 0.8762(2) 0.0661(17) Uani 1 1 d . . . . .
O2 O 0.8871(4) 1.07799(12) 0.87504(17) 0.0548(14) Uani 1 1 d . . . . .
O3 O 0.8961(3) 0.91584(11) 0.84530(14) 0.0408(11) Uani 1 1 d . . . . .
O4 O 0.9129(5) 0.79726(14) 0.8442(3) 0.093(3) Uani 1 1 d . . . . .
O5 O 0.8507(3) 0.63845(11) 0.89760(15) 0.0434(12) Uani 1 1 d . . . . .
O6 O 0.7033(3) 0.63719(11) 0.88472(17) 0.0465(12) Uani 1 1 d . . . . .
O7 O 0.7543(6) 0.82484(13) 0.68013(17) 0.075(2) Uani 1 1 d . . . . .
O8 O 0.6650(4) 0.90435(15) 0.49209(15) 0.0568(15) Uani 1 1 d . . . . .
O9 O 0.5558(3) 0.86803(13) 0.50057(14) 0.0451(12) Uani 1 1 d . . . . .
O10 O 0.8253(4) 0.90306(17) 0.4318(2) 0.0726(19) Uani 1 1 d . . . . .
H10A H 0.866016 0.907190 0.454818 0.109 Uiso 1 1 d GR . . . .
H10B H 0.867159 0.896690 0.411094 0.109 Uiso 1 1 d GR . . . .
O11 O 0.5129(3) 0.90928(10) 0.41868(13) 0.0348(9) Uani 1 1 d . U . . .
O12 O 0.3900(5) 0.93509(16) 0.3957(2) 0.0667(16) Uani 1 1 d . U . . .
O13 O 0.3846(7) 0.82545(19) 0.4780(3) 0.1037(17) Uani 1 1 d D . . . .
O14 O 0.5475(3) 0.83122(11) 0.41798(15) 0.0427(11) Uani 1 1 d . . . . .
O15 O 0.6740(4) 0.85824(11) 0.40358(17) 0.0479(12) Uani 1 1 d . . . . .
O16 O 0.8670(4) 0.74265(13) 0.28611(19) 0.0637(18) Uani 1 1 d . . . . .
O17 O 0.9019(4) 0.67334(11) 0.16038(13) 0.0416(11) Uani 1 1 d . . . . .
O18 O 0.7062(4) 0.60429(14) -0.02574(15) 0.0497(13) Uani 1 1 d . . . . .
O19 O 0.8551(3) 0.60047(10) -0.02526(12) 0.0358(10) Uani 1 1 d . . . . .
O20 O 0.7934(5) 0.60630(14) 0.34252(16) 0.0599(15) Uani 1 1 d . . . . .
O21 O 0.5750(6) 0.47040(15) 0.3942(3) 0.0952(17) Uani 1 1 d D . . . .
O22 O 0.7032(5) 0.44871(14) 0.3809(3) 0.0952(17) Uani 1 1 d D U . . .
O23 O 0.8679(7) 0.4036(2) 0.3744(5) 0.159(6) Uani 1 1 d . . . . .
O24 O 0.6935(9) 0.4024(5) 0.3133(4) 0.091(5) Uani 0.5 1 d . . P . .
O25 O 0.5660(4) 0.38994(11) 0.38617(14) 0.0409(11) Uani 1 1 d . . . . .
O26 O 0.3873(6) 0.4562(2) 0.4464(3) 0.101(2) Uani 1 1 d D U . . .
O27 O 0.5675(6) 0.4414(2) 0.4826(3) 0.063(2) Uani 0.75 1 d D U P . .
O28 O 0.7378(6) 0.34444(16) 0.3676(3) 0.090(2) Uani 1 1 d . . . . .
O29 O 0.6422(5) 0.31088(14) 0.39375(19) 0.0660(17) Uani 1 1 d . . . . .
O30 O 0.8802(4) 0.17715(12) 0.33919(14) 0.0523(14) Uani 1 1 d . . . . .
O31 O 0.8671(3) 0.17220(10) 0.15346(12) 0.0357(10) Uani 1 1 d . . . . .
O32 O 0.8065(4) 0.12182(15) -0.03699(15) 0.0577(15) Uani 1 1 d . . . . .
O33 O 0.9543(4) 0.11649(11) -0.04756(13) 0.0443(12) Uani 1 1 d . . . . .
O34 O 0.6711(6) 0.15098(19) -0.0917(2) 0.091(2) Uani 1 1 d . . . . .
H34A H 0.630426 0.147076 -0.073293 0.136 Uiso 1 1 d GR . . . .
H34B H 0.648522 0.167599 -0.104814 0.136 Uiso 1 1 d GR . . . .
O35 O 1.0101(5) 0.05673(13) 0.24810(16) 0.0691(19) Uani 1 1 d . . . . .
O36 O 1.1911(4) -0.06378(12) 0.36238(17) 0.0564(15) Uani 1 1 d . . . . .
O37 O 1.1975(5) -0.04013(12) 0.41949(17) 0.0595(16) Uani 1 1 d . . . . .
O38 O 0.5054(5) 0.31191(17) 0.4690(2) 0.0710(17) Uani 1 1 d D U . . .
O39 O 0.7509(7) 0.39697(18) 0.4471(2) 0.089(2) Uani 1 1 d . . . . .
O40 O 0.6594(6) 0.3601(2) 0.4629(2) 0.088(2) Uani 1 1 d . . . . .
O41 O 0.8979(6) 0.41864(14) 0.64630(18) 0.083(2) Uani 1 1 d . . . . .
O42 O 0.8807(4) 0.28597(11) 0.72785(18) 0.0512(13) Uani 1 1 d . . . . .
O43 O 0.8113(6) 0.15697(16) 0.8442(2) 0.086(2) Uani 1 1 d . . . . .
O44 O 0.9105(5) 0.16655(15) 0.8910(2) 0.0677(17) Uani 1 1 d . . . . .
O45 O 1.0033(5) 0.40324(14) 0.82677(17) 0.0696(19) Uani 1 1 d . . . . .
O46 O 1.1718(4) 0.53807(12) 0.91712(19) 0.0608(16) Uani 1 1 d . . . . .
O47 O 1.1809(4) 0.56810(13) 0.86489(18) 0.0564(14) Uani 1 1 d . . . . .
N1 N 0.7872(5) 0.93972(13) 0.80712(19) 0.0502(17) Uani 1 1 d . . . . .
H1 H 0.747621 0.936878 0.788274 0.060 Uiso 1 1 calc R . . . .
N2 N 0.7888(4) 0.77359(12) 0.81519(18) 0.0376(12) Uani 1 1 d . . . . .
H2 H 0.746284 0.776650 0.797636 0.045 Uiso 1 1 calc R . . . .
N3 N 0.7260(4) 0.87697(13) 0.67631(16) 0.0390(13) Uani 1 1 d . . . . .
H3 H 0.724659 0.894391 0.689365 0.047 Uiso 1 1 calc R . . . .
N4 N 0.3937(7) 0.7943(2) 0.5342(3) 0.1037(17) Uani 1 1 d D . . . .
N5 N 0.7529(4) 0.72426(13) 0.32460(16) 0.0359(12) Uani 1 1 d . . . . .
H5 H 0.725945 0.707088 0.331193 0.043 Uiso 1 1 calc R . . . .
N6 N 0.7904(5) 0.6364(2) 0.15523(19) 0.064(2) Uani 1 1 d . . . . .
H6 H 0.752376 0.625884 0.168851 0.076 Uiso 1 1 calc R . . . .
N7 N 0.7466(5) 0.57857(14) 0.28901(19) 0.0470(15) Uani 1 1 d . . . . .
H7 H 0.740453 0.578286 0.263700 0.056 Uiso 1 1 calc R . . . .
N8 N 0.2968(9) 0.4638(5) 0.5018(5) 0.101(2) Uani 0.5 1 d D U P . .
N9 N 0.6520(7) 0.4607(3) 0.5340(3) 0.076(3) Uani 0.75 1 d D U P . .
N10 N 0.8838(4) 0.21662(12) 0.29368(17) 0.0384(12) Uani 1 1 d . . . . .
H10 H 0.903372 0.221502 0.270804 0.046 Uiso 1 1 calc R . . . .
N11 N 0.9559(4) 0.12987(12) 0.14024(15) 0.0333(11) Uani 1 1 d . . . . .
H11 H 0.994433 0.116642 0.150298 0.040 Uiso 1 1 calc R . . . .
N12 N 1.0366(4) 0.07231(12) 0.31132(16) 0.0349(12) Uani 1 1 d . . . . .
H12 H 1.032718 0.088160 0.327073 0.042 Uiso 1 1 calc R . . . .
N13 N 0.5477(6) 0.2864(2) 0.5251(2) 0.085(3) Uani 1 1 d D U . . .
N14 N 0.8678(5) 0.36898(16) 0.62663(19) 0.0531(17) Uani 1 1 d . . . . .
H14 H 0.872723 0.349524 0.633767 0.064 Uiso 1 1 calc R . . . .
N15 N 0.9542(4) 0.29244(13) 0.78707(18) 0.0412(13) Uani 1 1 d . . . . .
H15 H 0.988182 0.305135 0.800779 0.049 Uiso 1 1 calc R . . . .
N16 N 1.0364(4) 0.44140(13) 0.78194(18) 0.0403(13) Uani 1 1 d . . . . .
H16 H 1.034230 0.445836 0.757167 0.048 Uiso 1 1 calc R . . . .
C1 C 0.8115(7) 1.06426(19) 0.8696(3) 0.059(2) Uani 1 1 d . . . . .
C2 C 0.8067(6) 1.03131(17) 0.8543(2) 0.0507(19) Uani 1 1 d . . . . .
C3 C 0.7238(7) 1.0172(2) 0.8485(4) 0.076(3) Uani 1 1 d . . . . .
H3A H 0.671105 1.028342 0.853903 0.092 Uiso 1 1 calc R . . . .
C4 C 0.7174(7) 0.98601(19) 0.8343(3) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.661156 0.975972 0.832098 0.082 Uiso 1 1 calc R . . . .
C5 C 0.7948(6) 0.97067(16) 0.8239(2) 0.0485(19) Uani 1 1 d . . . . .
C6 C 0.8794(6) 0.98433(17) 0.8291(3) 0.0526(19) Uani 1 1 d . . . . .
H6A H 0.931766 0.973339 0.822692 0.063 Uiso 1 1 calc R . . . .
C7 C 0.8848(6) 1.01516(19) 0.8442(3) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.941280 1.024871 0.847453 0.068 Uiso 1 1 calc R . . . .
C8 C 0.8377(5) 0.91481(15) 0.8188(2) 0.0367(14) Uani 1 1 d . . . . .
C9 C 0.8188(4) 0.88435(14) 0.79709(18) 0.0311(13) Uani 1 1 d . . . . .
C10 C 0.7911(4) 0.88318(14) 0.75749(19) 0.0318(13) Uani 1 1 d . . . . .
H10C H 0.778693 0.901882 0.743930 0.038 Uiso 1 1 calc R . . . .
C11 C 0.7816(4) 0.85439(14) 0.73797(18) 0.0324(13) Uani 1 1 d . . . . .
C12 C 0.7980(5) 0.82648(14) 0.75941(19) 0.0363(14) Uani 1 1 d . . . . .
H12A H 0.790887 0.806994 0.746979 0.044 Uiso 1 1 calc R . . . .
C13 C 0.8244(4) 0.82766(14) 0.79862(19) 0.0323(13) Uani 1 1 d . . . . .
C14 C 0.8343(5) 0.85653(14) 0.81777(19) 0.0341(13) Uani 1 1 d . . . . .
H14A H 0.851399 0.857192 0.844398 0.041 Uiso 1 1 calc R . . . .
C15 C 0.8466(5) 0.79813(15) 0.8219(2) 0.0421(16) Uani 1 1 d . . . . .
C16 C 0.7899(5) 0.74391(14) 0.83339(19) 0.0346(14) Uani 1 1 d . . . . .
C17 C 0.7123(5) 0.72539(17) 0.8285(3) 0.0494(19) Uani 1 1 d . . . . .
H17 H 0.662999 0.733047 0.813551 0.059 Uiso 1 1 calc R . . . .
C18 C 0.7072(5) 0.69569(17) 0.8456(2) 0.0471(18) Uani 1 1 d . . . . .
H18 H 0.654354 0.683727 0.842624 0.057 Uiso 1 1 calc R . . . .
C19 C 0.7825(5) 0.68374(14) 0.8673(2) 0.0361(14) Uani 1 1 d . . . . .
C20 C 0.8596(5) 0.70204(15) 0.8716(2) 0.0358(14) Uani 1 1 d . . . . .
H20 H 0.909629 0.694227 0.885894 0.043 Uiso 1 1 calc R . . . .
C21 C 0.8638(5) 0.73208(15) 0.8549(2) 0.0366(14) Uani 1 1 d . . . . .
H21 H 0.916377 0.744180 0.858127 0.044 Uiso 1 1 calc R . . . .
C22 C 0.7778(4) 0.65125(15) 0.88487(18) 0.0330(13) Uani 1 1 d . . . . .
C23 C 0.7534(5) 0.85080(16) 0.6956(2) 0.0395(15) Uani 1 1 d . . . . .
C24 C 0.6988(5) 0.87778(16) 0.63535(19) 0.0366(14) Uani 1 1 d . . . . .
C25 C 0.7323(6) 0.90193(18) 0.6123(2) 0.0495(19) Uani 1 1 d . . . . .
H25 H 0.772768 0.916533 0.623436 0.059 Uiso 1 1 calc R . . . .
C26 C 0.7065(5) 0.90461(18) 0.5729(2) 0.0456(17) Uani 1 1 d . . . . .
H26 H 0.728830 0.921098 0.557782 0.055 Uiso 1 1 calc R . . . .
C27 C 0.6472(5) 0.88264(17) 0.5558(2) 0.0412(15) Uani 1 1 d . . . . .
C28 C 0.6130(5) 0.85883(18) 0.5794(2) 0.0410(15) Uani 1 1 d . . . . .
H28 H 0.570872 0.844644 0.568558 0.049 Uiso 1 1 calc R . . . .
C29 C 0.6399(6) 0.85567(17) 0.6187(2) 0.0453(17) Uani 1 1 d . . . . .
H29 H 0.618699 0.838928 0.633688 0.054 Uiso 1 1 calc R . . . .
C30 C 0.6216(5) 0.88476(17) 0.51270(19) 0.0391(15) Uani 1 1 d . . . . .
C31 C 0.4711(7) 0.9318(2) 0.4023(3) 0.067(2) Uani 1 1 d . U . . .
H31 H 0.507478 0.948386 0.394049 0.081 Uiso 1 1 calc R . . . .
C32 C 0.4270(10) 0.8108(3) 0.5041(3) 0.1037(17) Uani 1 1 d D . . . .
H32 H 0.490061 0.811132 0.502577 0.124 Uiso 1 1 calc R . . . .
C33 C 0.2961(7) 0.7983(3) 0.5369(4) 0.1037(17) Uani 1 1 d D . . . .
H33A H 0.282799 0.808328 0.561546 0.156 Uiso 1 1 calc GR . . . .
H33B H 0.266894 0.778053 0.535564 0.156 Uiso 1 1 calc GR . . . .
H33C H 0.273939 0.811326 0.515493 0.156 Uiso 1 1 calc GR . . . .
C34 C 0.4579(9) 0.7779(3) 0.5603(4) 0.1037(17) Uani 1 1 d D . . . .
H34C H 0.515499 0.776177 0.547760 0.156 Uiso 1 1 calc GR . . . .
H34D H 0.435205 0.757147 0.565852 0.156 Uiso 1 1 calc GR . . . .
H34E H 0.465594 0.789534 0.584471 0.156 Uiso 1 1 calc GR . . . .
C35 C 0.6249(5) 0.83397(15) 0.40330(19) 0.0349(14) Uani 1 1 d . . . . .
C36 C 0.6611(5) 0.80537(16) 0.3827(2) 0.0383(15) Uani 1 1 d . . . . .
C37 C 0.7376(6) 0.80739(18) 0.3603(3) 0.054(2) Uani 1 1 d . . . . .
H37 H 0.767554 0.826653 0.358082 0.065 Uiso 1 1 calc R . . . .
C38 C 0.7704(6) 0.78108(19) 0.3410(3) 0.053(2) Uani 1 1 d . . . . .
H38 H 0.822328 0.782645 0.326057 0.064 Uiso 1 1 calc R . . . .
C39 C 0.7250(5) 0.75210(16) 0.3440(2) 0.0374(14) Uani 1 1 d . . . . .
C40 C 0.6486(5) 0.74999(15) 0.36650(19) 0.0359(14) Uani 1 1 d . . . . .
H40 H 0.618540 0.730750 0.368791 0.043 Uiso 1 1 calc R . . . .
C41 C 0.6164(5) 0.77647(15) 0.38572(19) 0.0359(14) Uani 1 1 d . . . . .
H41 H 0.564585 0.774934 0.400731 0.043 Uiso 1 1 calc R . . . .
C42 C 0.8173(5) 0.72144(16) 0.2968(2) 0.0397(15) Uani 1 1 d . . . . .
C43 C 0.8200(4) 0.68911(15) 0.27808(19) 0.0349(14) Uani 1 1 d . . . . .
C44 C 0.8318(4) 0.68764(16) 0.23758(19) 0.0351(13) Uani 1 1 d . . . . .
H44 H 0.842766 0.705919 0.223222 0.042 Uiso 1 1 calc R . . . .
C45 C 0.8271(5) 0.65848(16) 0.21893(19) 0.0365(14) Uani 1 1 d . . . . .
C46 C 0.8075(5) 0.63086(16) 0.2399(2) 0.0382(15) Uani 1 1 d . . . . .
H46 H 0.799515 0.611695 0.226840 0.046 Uiso 1 1 calc R . . . .
C47 C 0.8001(5) 0.63259(15) 0.2807(2) 0.0367(14) Uani 1 1 d . . . . .
C48 C 0.8063(4) 0.66199(16) 0.29947(19) 0.0357(14) Uani 1 1 d . . . . .
H48 H 0.800988 0.663207 0.326709 0.043 Uiso 1 1 calc R . . . .
C49 C 0.8438(5) 0.65691(17) 0.1752(2) 0.0409(15) Uani 1 1 d . . . . .
C50 C 0.7897(6) 0.6303(2) 0.1144(2) 0.056(2) Uani 1 1 d . . . . .
C51 C 0.8705(5) 0.62533(19) 0.0952(2) 0.0458(17) Uani 1 1 d . . . . .
H51 H 0.926180 0.627302 0.108723 0.055 Uiso 1 1 calc R . . . .
C52 C 0.8669(5) 0.61739(18) 0.0554(2) 0.0421(16) Uani 1 1 d . . . . .
H52 H 0.920825 0.613936 0.042397 0.051 Uiso 1 1 calc R . . . .
C53 C 0.7850(5) 0.61453(19) 0.0349(2) 0.0448(17) Uani 1 1 d . . . . .
C54 C 0.7043(6) 0.6193(2) 0.0547(3) 0.061(2) Uani 1 1 d . . . . .
H54 H 0.648384 0.617051 0.041422 0.074 Uiso 1 1 calc R . . . .
C55 C 0.7079(6) 0.6274(3) 0.0943(3) 0.071(3) Uani 1 1 d . . . . .
H55 H 0.654148 0.630991 0.107360 0.086 Uiso 1 1 calc R . . . .
C56 C 0.7817(5) 0.60646(15) -0.0081(2) 0.0380(15) Uani 1 1 d . . . . .
C57 C 0.7807(6) 0.60452(18) 0.3063(2) 0.0471(17) Uani 1 1 d . . . . .
C58 C 0.7198(6) 0.55117(17) 0.3106(2) 0.0489(18) Uani 1 1 d . . . . .
C59 C 0.7502(7) 0.5225(2) 0.3002(4) 0.086(4) Uani 1 1 d . . . . .
H59 H 0.786184 0.520364 0.278259 0.103 Uiso 1 1 calc R . . . .
C60 C 0.7280(8) 0.4961(2) 0.3223(5) 0.099(5) Uani 1 1 d . . . . .
H60 H 0.751649 0.476476 0.315860 0.119 Uiso 1 1 calc R . . . .
C61 C 0.6721(10) 0.4988(2) 0.3532(5) 0.0952(17) Uani 1 1 d . . . . .
C62 C 0.6325(8) 0.5274(2) 0.3601(3) 0.071(3) Uani 1 1 d . . . . .
H62 H 0.587557 0.528856 0.378791 0.086 Uiso 1 1 calc R . . . .
C63 C 0.6576(7) 0.55405(19) 0.3402(3) 0.062(2) Uani 1 1 d . . . . .
H63 H 0.633377 0.573670 0.346510 0.075 Uiso 1 1 calc R . . . .
C64 C 0.6482(6) 0.4705(2) 0.3775(4) 0.0952(17) Uani 1 1 d D U . . .
C65 C 0.3745(9) 0.4626(3) 0.4821(4) 0.101(2) Uani 1 1 d D U . . .
H65 H 0.426886 0.467255 0.497067 0.121 Uiso 1 1 calc R . . . .
C66 C 0.2141(13) 0.4510(6) 0.4837(7) 0.087(7) Uani 0.5 1 d D U P . .
H66A H 0.170701 0.467738 0.479456 0.131 Uiso 0.5 1 calc GR . P . .
H66B H 0.189080 0.435370 0.500773 0.131 Uiso 0.5 1 calc GR . P . .
H66C H 0.227819 0.441501 0.458842 0.131 Uiso 0.5 1 calc GR . P . .
C67 C 0.300(2) 0.4702(8) 0.5438(5) 0.124(10) Uani 0.5 1 d D U P . .
H67A H 0.276206 0.452313 0.557678 0.187 Uiso 0.5 1 calc GR . P . .
H67B H 0.263397 0.488496 0.549145 0.187 Uiso 0.5 1 calc GR . P . .
H67C H 0.361516 0.474015 0.552497 0.187 Uiso 0.5 1 calc GR . P . .
C68 C 0.6406(8) 0.4519(3) 0.4962(3) 0.065(3) Uani 0.75 1 d D U P . .
H68 H 0.689439 0.453754 0.479500 0.078 Uiso 0.75 1 calc R . P . .
C69 C 0.5795(10) 0.4586(4) 0.5620(5) 0.098(5) Uani 0.75 1 d D U P . .
H69A H 0.521816 0.457944 0.548023 0.147 Uiso 0.75 1 calc GR . P . .
H69B H 0.581633 0.476715 0.579079 0.147 Uiso 0.75 1 calc GR . P . .
H69C H 0.587169 0.439721 0.577476 0.147 Uiso 0.75 1 calc GR . P . .
C70 C 0.7389(10) 0.4737(5) 0.5475(7) 0.130(7) Uani 0.75 1 d D U P . .
H70A H 0.769984 0.458486 0.564053 0.195 Uiso 0.75 1 calc GR . P . .
H70B H 0.728865 0.492676 0.562212 0.195 Uiso 0.75 1 calc GR . P . .
H70C H 0.775192 0.478364 0.525142 0.195 Uiso 0.75 1 calc GR . P . .
C71 C 0.7091(7) 0.3175(2) 0.3734(3) 0.060(2) Uani 1 1 d . . . . .
C72 C 0.7568(6) 0.29058(17) 0.3534(2) 0.0470(17) Uani 1 1 d . . . . .
C73 C 0.8203(7) 0.29647(19) 0.3261(3) 0.067(3) Uani 1 1 d . . . . .
H73 H 0.835402 0.317252 0.320181 0.080 Uiso 1 1 calc R . . . .
C74 C 0.8630(7) 0.27190(18) 0.3071(3) 0.060(2) Uani 1 1 d . . . . .
H74 H 0.906033 0.276386 0.288254 0.072 Uiso 1 1 calc R . . . .
C75 C 0.8427(5) 0.24081(16) 0.3156(2) 0.0407(15) Uani 1 1 d . . . . .
C76 C 0.7785(6) 0.23490(17) 0.3439(2) 0.055(2) Uani 1 1 d . . . . .
H76 H 0.764374 0.214157 0.350423 0.065 Uiso 1 1 calc R . . . .
C77 C 0.7353(6) 0.25975(19) 0.3626(2) 0.055(2) Uani 1 1 d . . . . .
H77 H 0.691745 0.255566 0.381247 0.066 Uiso 1 1 calc R . . . .
C78 C 0.8950(5) 0.18609(15) 0.30587(18) 0.0351(14) Uani 1 1 d . . . . .
C79 C 0.9247(4) 0.16291(14) 0.27533(19) 0.0318(13) Uani 1 1 d . . . . .
C80 C 0.9151(4) 0.16835(14) 0.23500(17) 0.0287(12) Uani 1 1 d . . . . .
H80 H 0.896036 0.188076 0.225912 0.034 Uiso 1 1 calc R . . . .
C81 C 0.9338(4) 0.14456(14) 0.20812(18) 0.0316(13) Uani 1 1 d . . . . .
C82 C 0.9629(5) 0.11504(15) 0.22210(19) 0.0349(14) Uani 1 1 d . . . . .
H82 H 0.974002 0.098816 0.204342 0.042 Uiso 1 1 calc R . . . .
C83 C 0.9754(5) 0.10979(15) 0.26241(18) 0.0326(13) Uani 1 1 d . . . . .
C84 C 0.9546(4) 0.13328(15) 0.28890(18) 0.0313(13) Uani 1 1 d . . . . .
H84 H 0.960419 0.129440 0.315867 0.038 Uiso 1 1 calc R . . . .
C85 C 0.9171(4) 0.15052(14) 0.16501(19) 0.0323(13) Uani 1 1 d . . . . .
C86 C 0.9382(5) 0.12824(14) 0.09918(18) 0.0343(13) Uani 1 1 d . . . . .
C87 C 1.0098(5) 0.12422(19) 0.0741(2) 0.0424(16) Uani 1 1 d . . . . .
H87 H 1.069228 0.123451 0.084327 0.051 Uiso 1 1 calc R . . . .
C88 C 0.9933(5) 0.12130(19) 0.0336(2) 0.0454(17) Uani 1 1 d . . . . .
H88 H 1.041737 0.118619 0.016865 0.054 Uiso 1 1 calc R . . . .
C89 C 0.9060(5) 0.12238(15) 0.01836(18) 0.0367(14) Uani 1 1 d . . . . .
C90 C 0.8337(6) 0.1257(2) 0.0439(2) 0.059(2) Uani 1 1 d . . . . .
H90 H 0.774233 0.125809 0.033779 0.071 Uiso 1 1 calc R . . . .
C91 C 0.8499(5) 0.1287(2) 0.0842(2) 0.055(2) Uani 1 1 d . . . . .
H91 H 0.801558 0.131140 0.101063 0.066 Uiso 1 1 calc R . . . .
C92 C 0.8886(6) 0.12003(16) -0.0248(2) 0.0466(18) Uani 1 1 d . . . . .
C93 C 1.0084(5) 0.07701(15) 0.2732(2) 0.0388(15) Uani 1 1 d . . . . .
C94 C 1.0715(4) 0.04392(14) 0.32749(19) 0.0329(13) Uani 1 1 d . . . . .
C95 C 1.0964(6) 0.01807(17) 0.3053(2) 0.0468(18) Uani 1 1 d . . . . .
H95 H 1.091456 0.018802 0.277863 0.056 Uiso 1 1 calc R . . . .
C96 C 1.1286(5) -0.00889(18) 0.3241(2) 0.0468(17) Uani 1 1 d . . . . .
H96 H 1.143401 -0.026360 0.308893 0.056 Uiso 1 1 calc R . . . .
C97 C 1.1396(4) -0.01079(15) 0.3646(2) 0.0377(14) Uani 1 1 d . . . . .
C98 C 1.1168(5) 0.01533(16) 0.3870(2) 0.0433(16) Uani 1 1 d . . . . .
H98 H 1.125015 0.014807 0.414350 0.052 Uiso 1 1 calc R . . . .
C99 C 1.0817(5) 0.04235(15) 0.3686(2) 0.0399(15) Uani 1 1 d . . . . .
H99 H 1.064798 0.059545 0.383898 0.048 Uiso 1 1 calc R . . . .
C100 C 1.1783(5) -0.04010(16) 0.3834(2) 0.0422(16) Uani 1 1 d . . . . .
C101 C 0.5645(6) 0.2979(2) 0.4892(2) 0.063(2) Uani 1 1 d D U . . .
H101 H 0.622211 0.295275 0.479080 0.076 Uiso 1 1 calc R . . . .
C102 C 0.4603(7) 0.2915(4) 0.5429(4) 0.106(4) Uani 1 1 d D U . . .
H10D H 0.423487 0.304979 0.526236 0.159 Uiso 1 1 calc GR . . . .
H10E H 0.469409 0.301212 0.568296 0.159 Uiso 1 1 calc GR . . . .
H10F H 0.430153 0.271508 0.545985 0.159 Uiso 1 1 calc GR . . . .
C103 C 0.6167(9) 0.2677(3) 0.5457(4) 0.116(5) Uani 1 1 d D U . . .
H10G H 0.664048 0.262428 0.527933 0.174 Uiso 1 1 calc GR . . . .
H10H H 0.589753 0.248646 0.555411 0.174 Uiso 1 1 calc GR . . . .
H10I H 0.642036 0.279634 0.567502 0.174 Uiso 1 1 calc GR . . . .
C104 C 0.7194(7) 0.3786(3) 0.4712(3) 0.068(3) Uani 1 1 d . . . . .
C105 C 0.7591(8) 0.3777(3) 0.5131(3) 0.077(3) Uani 1 1 d . . . . .
C106 C 0.8232(9) 0.3984(3) 0.5255(3) 0.088(4) Uani 1 1 d . . . . .
H106 H 0.843993 0.413799 0.508335 0.105 Uiso 1 1 calc R . . . .
C107 C 0.8590(11) 0.3967(3) 0.5647(4) 0.103(5) Uani 1 1 d . . . . .
H107 H 0.902237 0.411328 0.573612 0.124 Uiso 1 1 calc R . . . .
C108 C 0.8305(6) 0.3742(2) 0.5888(2) 0.057(2) Uani 1 1 d . . . . .
C109 C 0.7728(7) 0.3511(2) 0.5743(3) 0.068(3) Uani 1 1 d . . . . .
H109 H 0.758832 0.333716 0.589873 0.082 Uiso 1 1 calc R . . . .
C110 C 0.7360(8) 0.3536(2) 0.5369(3) 0.070(3) Uani 1 1 d . . . . .
H110 H 0.694432 0.338508 0.527704 0.084 Uiso 1 1 calc R . . . .
C111 C 0.8967(6) 0.39039(17) 0.6531(2) 0.0488(18) Uani 1 1 d . . . . .
C112 C 0.9230(5) 0.37795(15) 0.6931(2) 0.0374(14) Uani 1 1 d . . . . .
C113 C 0.9174(5) 0.34662(15) 0.7038(2) 0.0394(15) Uani 1 1 d . . . . .
H113 H 0.899915 0.331605 0.685005 0.047 Uiso 1 1 calc R . . . .
C114 C 0.9376(5) 0.33714(15) 0.7425(2) 0.0350(14) Uani 1 1 d . . . . .
C115 C 0.9619(5) 0.35952(15) 0.7707(2) 0.0373(14) Uani 1 1 d . . . . .
H115 H 0.972032 0.353442 0.796834 0.045 Uiso 1 1 calc R . . . .
C116 C 0.9713(5) 0.39121(15) 0.7599(2) 0.0356(14) Uani 1 1 d . . . . .
C117 C 0.9500(5) 0.40028(15) 0.7215(2) 0.0371(14) Uani 1 1 d . . . . .
H117 H 0.953800 0.421492 0.714482 0.045 Uiso 1 1 calc R . . . .
C118 C 0.9223(5) 0.30287(15) 0.7517(2) 0.0413(16) Uani 1 1 d . . . . .
C119 C 0.9364(6) 0.26209(17) 0.8037(2) 0.0480(18) Uani 1 1 d . . . . .
C120 C 0.8725(10) 0.2414(3) 0.7873(5) 0.118(6) Uani 1 1 d . . . . .
H120 H 0.840941 0.246709 0.764012 0.142 Uiso 1 1 calc R . . . .
C121 C 0.8559(10) 0.2129(3) 0.8058(4) 0.112(6) Uani 1 1 d . . . . .
H121 H 0.814212 0.198917 0.794149 0.135 Uiso 1 1 calc R . . . .
C122 C 0.8979(7) 0.20469(18) 0.8398(3) 0.057(2) Uani 1 1 d . . . . .
C123 C 0.9614(9) 0.2246(2) 0.8549(3) 0.084(4) Uani 1 1 d . . . . .
H123 H 0.993173 0.219269 0.878104 0.100 Uiso 1 1 calc R . . . .
C124 C 0.9800(8) 0.2533(2) 0.8361(3) 0.077(3) Uani 1 1 d . . . . .
H124 H 1.024804 0.266508 0.846880 0.093 Uiso 1 1 calc R . . . .
C125 C 0.8733(7) 0.1740(2) 0.8598(3) 0.060(2) Uani 1 1 d . . . . .
C126 C 1.0050(5) 0.41255(16) 0.7925(2) 0.0416(16) Uani 1 1 d . . . . .
C127 C 1.0724(5) 0.46490(16) 0.8076(2) 0.0434(16) Uani 1 1 d . . . . .
C128 C 1.0915(5) 0.49359(17) 0.7903(2) 0.0478(18) Uani 1 1 d . . . . .
H128 H 1.082103 0.496522 0.763252 0.057 Uiso 1 1 calc R . . . .
C129 C 1.1256(5) 0.51831(18) 0.8143(3) 0.0502(19) Uani 1 1 d . . . . .
H129 H 1.138932 0.537735 0.802990 0.060 Uiso 1 1 calc R . . . .
C130 C 1.1392(5) 0.51419(17) 0.8540(3) 0.0469(17) Uani 1 1 d . . . . .
C131 C 1.1205(7) 0.48537(19) 0.8707(3) 0.062(2) Uani 1 1 d . . . . .
H131 H 1.126530 0.482792 0.897880 0.075 Uiso 1 1 calc R . . . .
C132 C 1.0922(7) 0.45976(17) 0.8469(2) 0.056(2) Uani 1 1 d . . . . .
H132 H 1.086976 0.439626 0.857608 0.068 Uiso 1 1 calc R . . . .
C133 C 1.1674(5) 0.54155(19) 0.8802(3) 0.0496(18) Uani 1 1 d . . . . .
O48 O 0.8010(4) 0.44032(14) 0.78821(19) 0.0590(14) Uani 1 1 d . U . . .
N17 N 0.8473(5) 0.48985(14) 0.8046(2) 0.0526(16) Uani 1 1 d D U . . .
C134 C 0.8740(8) 0.5125(3) 0.8335(3) 0.075(3) Uani 1 1 d . U . . .
H13A H 0.934389 0.519767 0.828472 0.112 Uiso 1 1 calc GR . . . .
H13B H 0.873016 0.502945 0.859191 0.112 Uiso 1 1 calc GR . . . .
H13C H 0.832538 0.530020 0.832413 0.112 Uiso 1 1 calc GR . . . .
C135 C 0.8404(9) 0.4993(3) 0.7632(4) 0.093(4) Uani 1 1 d . U . . .
H13D H 0.778539 0.497166 0.753719 0.113 Uiso 1 1 calc GR . . . .
H13E H 0.879034 0.486061 0.747877 0.113 Uiso 1 1 calc GR . . . .
H13F H 0.859235 0.520948 0.760695 0.113 Uiso 1 1 calc GR . . . .
C136 C 0.8247(6) 0.46006(15) 0.8135(3) 0.063(2) Uani 1 1 d D U . . .
H136 H 0.826879 0.453918 0.839843 0.076 Uiso 1 1 calc R . . . .
O49 O 1.2090(7) 0.7242(3) 0.5190(3) 0.117(3) Uani 1 1 d D U . . .
N18 N 1.0994(8) 0.7018(3) 0.5567(4) 0.116(3) Uani 1 1 d D U . . .
C137 C 1.0452(12) 0.7291(3) 0.5670(6) 0.140(4) Uani 1 1 d D U . . .
H13G H 0.983559 0.726036 0.557705 0.211 Uiso 1 1 calc GR . . . .
H13H H 1.069853 0.747643 0.555077 0.211 Uiso 1 1 calc GR . . . .
H13I H 1.046512 0.731543 0.595202 0.211 Uiso 1 1 calc GR . . . .
C138 C 1.0747(12) 0.6706(3) 0.5707(5) 0.125(4) Uani 1 1 d D U . . .
H13J H 1.037195 0.672696 0.593304 0.187 Uiso 1 1 calc GR . . . .
H13K H 1.128809 0.659037 0.577942 0.187 Uiso 1 1 calc GR . . . .
H13L H 1.041623 0.659484 0.550185 0.187 Uiso 1 1 calc GR . . . .
C139 C 1.1771(8) 0.7027(4) 0.5369(4) 0.108(3) Uani 1 1 d D U . . .
H139 H 1.210804 0.684047 0.537261 0.129 Uiso 1 1 calc R . . . .
O50 O 1.1277(6) 0.6992(2) 0.3719(3) 0.0386(19) Uani 0.5 1 d D U P . .
N20 N 1.0610(9) 0.7416(3) 0.3941(4) 0.061(2) Uani 0.5 1 d D U P . .
C140 C 1.1262(13) 0.7505(5) 0.4250(5) 0.079(4) Uani 0.5 1 d D U P . .
H14B H 1.117628 0.772342 0.431680 0.118 Uiso 0.5 1 calc GR . P . .
H14C H 1.186835 0.747499 0.415847 0.118 Uiso 0.5 1 calc GR . P . .
H14D H 1.117397 0.737620 0.447870 0.118 Uiso 0.5 1 calc GR . P . .
C141 C 0.9888(12) 0.7633(4) 0.3828(6) 0.073(4) Uani 0.5 1 d D U P . .
H14E H 0.934747 0.758110 0.396587 0.109 Uiso 0.5 1 calc GR . P . .
H14F H 0.976684 0.761829 0.354831 0.109 Uiso 0.5 1 calc GR . P . .
H14G H 1.007172 0.784534 0.389302 0.109 Uiso 0.5 1 calc GR . P . .
C142 C 1.0695(11) 0.7170(3) 0.3695(5) 0.058(2) Uani 0.5 1 d D U P . .
H142 H 1.025850 0.714433 0.349329 0.069 Uiso 0.5 1 calc R . P . .
O51 O 0.9807(5) 0.52788(16) 0.2982(2) 0.0716(17) Uani 1 1 d D U . . .
N22 N 0.9401(9) 0.5242(3) 0.3634(3) 0.112(2) Uani 1 1 d D U . . .
C146 C 0.8997(12) 0.5408(4) 0.3960(4) 0.134(4) Uani 1 1 d D U . . .
H14H H 0.847460 0.529306 0.404500 0.201 Uiso 1 1 calc GR . . . .
H14I H 0.881319 0.561574 0.387518 0.201 Uiso 1 1 calc GR . . . .
H14J H 0.943441 0.542510 0.417425 0.201 Uiso 1 1 calc GR . . . .
C147 C 0.9614(12) 0.4907(3) 0.3628(5) 0.130(4) Uani 1 1 d D U . . .
H14K H 1.012261 0.486638 0.380516 0.196 Uiso 1 1 calc GR . . . .
H14L H 0.976440 0.484539 0.336577 0.196 Uiso 1 1 calc GR . . . .
H14M H 0.909601 0.478882 0.371104 0.196 Uiso 1 1 calc GR . . . .
C148 C 0.9499(10) 0.5389(3) 0.3287(3) 0.099(2) Uani 1 1 d D U . . .
H148 H 0.931174 0.559889 0.327554 0.119 Uiso 1 1 calc R . . . .
O52 O 0.9750(5) 0.88466(15) 0.6220(2) 0.0182(13) Uani 0.5 1 d D U P . .
N19 N 0.9141(10) 0.8504(3) 0.5793(3) 0.058(2) Uani 0.5 1 d D U P . .
C143 C 0.9262(15) 0.8705(4) 0.5452(5) 0.074(4) Uani 0.5 1 d D U P . .
H14N H 0.974512 0.862347 0.529748 0.110 Uiso 0.5 1 calc GR . P . .
H14O H 0.941215 0.891575 0.553849 0.110 Uiso 0.5 1 calc GR . P . .
H14P H 0.870784 0.871024 0.529517 0.110 Uiso 0.5 1 calc GR . P . .
C144 C 0.8572(13) 0.8227(4) 0.5737(7) 0.078(4) Uani 0.5 1 d D U P . .
H14Q H 0.796524 0.829170 0.566109 0.117 Uiso 0.5 1 calc GR . P . .
H14R H 0.855780 0.810957 0.597887 0.117 Uiso 0.5 1 calc GR . P . .
H14S H 0.881526 0.809684 0.553349 0.117 Uiso 0.5 1 calc GR . P . .
C145 C 0.9378(10) 0.8608(3) 0.6155(3) 0.050(2) Uani 0.5 1 d D U P . .
H145 H 0.923509 0.848180 0.636875 0.060 Uiso 0.5 1 calc R . P . .
O53 O 0.7070(4) 0.56934(13) 0.20349(18) 0.0574(14) Uani 1 1 d D . . . .
N21 N 0.6586(6) 0.53259(17) 0.1584(2) 0.079(3) Uani 1 1 d D . . . .
C149 C 0.6636(11) 0.5552(3) 0.1264(3) 0.117(5) Uani 1 1 d D . . . .
H14T H 0.663477 0.544207 0.101694 0.175 Uiso 1 1 calc GR . . . .
H14U H 0.718600 0.567358 0.129477 0.175 Uiso 1 1 calc GR . . . .
H14V H 0.612036 0.569154 0.127002 0.175 Uiso 1 1 calc GR . . . .
C150 C 0.6301(7) 0.50033(18) 0.1505(4) 0.094(4) Uani 1 1 d D . . . .
H15A H 0.566037 0.499955 0.144153 0.141 Uiso 1 1 calc GR . . . .
H15B H 0.642446 0.487540 0.173440 0.141 Uiso 1 1 calc GR . . . .
H15C H 0.662992 0.492141 0.128672 0.141 Uiso 1 1 calc GR . . . .
C151 C 0.6825(7) 0.5426(3) 0.1947(2) 0.076(3) Uani 1 1 d D . . . .
H151 H 0.680204 0.527885 0.215068 0.091 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
O8 Cd1 O10 90.0(3) . . ?
O8 Cd1 O11 93.8(2) . . ?
O8 Cd1 O15 108.4(2) . . ?
O8 Cd1 O46 101.9(2) . 4_575 ?
O8 Cd1 O47 157.0(2) . 4_575 ?
O8 Cd1 C133 129.6(3) . 4_575 ?
O10 Cd1 O11 175.5(2) . . ?
O10 Cd1 O46 94.2(2) . 4_575 ?
O10 Cd1 O47 90.1(2) . 4_575 ?
O10 Cd1 C133 95.7(2) . 4_575 ?
O11 Cd1 O46 87.36(19) . 4_575 ?
O11 Cd1 O47 87.43(18) . 4_575 ?
O11 Cd1 C133 83.78(19) . 4_575 ?
O15 Cd1 O10 85.4(2) . . ?
O15 Cd1 O11 91.16(18) . . ?
O15 Cd1 O46 149.7(2) . 4_575 ?
O15 Cd1 O47 94.5(2) . 4_575 ?
O15 Cd1 C133 121.9(2) . 4_575 ?
O46 Cd1 O47 55.2(2) 4_575 4_575 ?
O46 Cd1 C133 27.8(2) 4_575 4_575 ?
O47 Cd1 C133 27.7(2) 4_575 4_575 ?
O5 Cd2 O19 76.90(15) 4_575 4_576 ?
O5 Cd2 C22 27.53(18) 4_575 4_575 ?
O5 Cd2 C56 88.82(18) 4_575 4_576 ?
O5 Cd2 C100 144.6(2) 4_575 1_465 ?
O6 Cd2 O5 54.55(16) 4_575 4_575 ?
O6 Cd2 O19 113.85(17) 4_575 4_576 ?
O6 Cd2 O37 130.3(2) 4_575 1_465 ?
O6 Cd2 C22 27.02(18) 4_575 4_575 ?
O6 Cd2 C56 103.5(2) 4_575 4_576 ?
O6 Cd2 C100 110.4(2) 4_575 1_465 ?
O12 Cd2 O5 84.0(2) . 4_575 ?
O12 Cd2 O6 126.6(2) . 4_575 ?
O12 Cd2 O18 132.5(2) . 4_576 ?
O12 Cd2 O19 82.2(2) . 4_576 ?
O12 Cd2 O36 85.3(2) . 1_465 ?
O12 Cd2 O37 85.3(2) . 1_465 ?
O12 Cd2 C22 106.4(2) . 4_575 ?
O12 Cd2 C56 108.2(2) . 4_576 ?
O12 Cd2 C100 83.2(2) . 1_465 ?
O18 Cd2 O5 101.74(19) 4_576 4_575 ?
O18 Cd2 O6 91.7(2) 4_576 4_575 ?
O18 Cd2 O19 54.40(17) 4_576 4_576 ?
O18 Cd2 O37 89.29(19) 4_576 1_465 ?
O18 Cd2 C22 97.2(2) 4_576 4_575 ?
O18 Cd2 C56 26.9(2) 4_576 4_576 ?
O18 Cd2 C100 111.2(2) 4_576 1_465 ?
O19 Cd2 C22 95.72(16) 4_576 4_575 ?
O19 Cd2 C56 27.48(19) 4_576 4_576 ?
O19 Cd2 C100 133.3(2) 4_576 1_465 ?
O36 Cd2 O5 118.30(19) 1_465 4_575 ?
O36 Cd2 O6 86.94(19) 1_465 4_575 ?
O36 Cd2 O18 128.5(2) 1_465 4_576 ?
O36 Cd2 O19 159.21(17) 1_465 4_576 ?
O36 Cd2 O37 55.5(2) 1_465 1_465 ?
O36 Cd2 C22 103.76(19) 1_465 4_575 ?
O36 Cd2 C56 151.3(2) 1_465 4_576 ?
O36 Cd2 C100 27.8(2) 1_465 1_465 ?
O37 Cd2 O5 168.1(2) 1_465 4_575 ?
O37 Cd2 O19 106.74(18) 1_465 4_576 ?
O37 Cd2 C22 156.0(2) 1_465 4_575 ?
O37 Cd2 C56 99.42(19) 1_465 4_576 ?
O37 Cd2 C100 27.8(2) 1_465 1_465 ?
C22 Cd2 C56 96.66(19) 4_575 4_576 ?
C100 Cd2 C22 131.0(2) 1_465 4_575 ?
C100 Cd2 C56 126.5(2) 1_465 4_576 ?
O9 Cd3 O5 175.6(2) . 4_575 ?
O9 Cd3 O11 94.90(18) . . ?
O9 Cd3 O13 89.3(3) . . ?
O9 Cd3 O19 94.01(18) . 4_576 ?
O11 Cd3 O5 88.39(17) . 4_575 ?
O11 Cd3 O13 171.2(3) . . ?
O11 Cd3 O19 84.34(16) . 4_576 ?
O13 Cd3 O5 87.1(3) . 4_575 ?
O13 Cd3 O19 87.6(3) . 4_576 ?
O14 Cd3 O5 90.79(18) . 4_575 ?
O14 Cd3 O9 91.80(19) . . ?
O14 Cd3 O11 96.54(18) . . ?
O14 Cd3 O13 91.1(3) . . ?
O14 Cd3 O19 174.02(18) . 4_576 ?
O19 Cd3 O5 83.32(17) 4_576 4_575 ?
O21 Cd4 O2 98.3(3) . 4_575 ?
O21 Cd4 O25 101.5(3) . . ?
O21 Cd4 O26 96.0(3) . . ?
O21 Cd4 O27 92.9(3) . . ?
O21 Cd4 O33 175.7(3) . 4_566 ?
O25 Cd4 O2 80.33(19) . 4_575 ?
O25 Cd4 O26 150.0(3) . . ?
O25 Cd4 O27 122.8(3) . . ?
O25 Cd4 O33 76.74(16) . 4_566 ?
O26 Cd4 O2 73.1(3) . 4_575 ?
O26 Cd4 O33 87.2(3) . 4_566 ?
O27 Cd4 O2 151.7(3) . 4_575 ?
O27 Cd4 O26 79.9(3) . . ?
O27 Cd4 O33 84.8(2) . 4_566 ?
O33 Cd4 O2 85.28(19) 4_566 4_575 ?
O22 Cd5 O23 86.5(3) . . ?
O22 Cd5 O24 82.6(6) . . ?
O22 Cd5 O39 89.5(3) . . ?
O23 Cd5 O24 90.1(5) . . ?
O23 Cd5 O39 84.2(5) . . ?
O25 Cd5 O22 91.4(2) . . ?
O25 Cd5 O23 177.8(3) . . ?
O25 Cd5 O24 88.8(3) . . ?
O25 Cd5 O28 93.2(2) . . ?
O25 Cd5 O39 96.5(3) . . ?
O28 Cd5 O22 168.1(3) . . ?
O28 Cd5 O23 88.7(4) . . ?
O28 Cd5 O24 86.4(6) . . ?
O28 Cd5 O39 100.9(3) . . ?
O39 Cd5 O24 170.6(5) . . ?
O25 Cd6 O29 105.8(2) . . ?
O25 Cd6 O33 75.70(17) . 4_566 ?
O25 Cd6 O38 160.5(2) . . ?
O25 Cd6 O44 93.4(2) . 4_565 ?
O29 Cd6 O33 178.1(2) . 4_566 ?
O29 Cd6 O38 93.7(3) . . ?
O29 Cd6 O44 101.6(2) . 4_565 ?
O38 Cd6 O33 84.8(2) . 4_566 ?
O38 Cd6 O44 83.7(3) . 4_565 ?
O40 Cd6 O25 92.3(3) . . ?
O40 Cd6 O29 90.9(3) . . ?
O40 Cd6 O33 87.9(2) . 4_566 ?
O40 Cd6 O38 86.1(3) . . ?
O40 Cd6 O44 164.2(3) . 4_565 ?
O44 Cd6 O33 79.3(2) 4_565 4_566 ?
O1 Cd7 O2 55.6(2) 1_544 1_544 ?
O1 Cd7 O34 96.8(3) 1_544 . ?
O1 Cd7 O43 107.2(3) 1_544 1_554 ?
O1 Cd7 O44 151.7(3) 1_544 1_554 ?
O1 Cd7 C1 27.9(3) 1_544 1_544 ?
O1 Cd7 C125 132.9(3) 1_544 1_554 ?
O2 Cd7 C1 27.7(3) 1_544 1_544 ?
O2 Cd7 C125 105.8(2) 1_544 1_554 ?
O32 Cd7 O1 106.2(3) . 1_544 ?
O32 Cd7 O2 106.1(2) . 1_544 ?
O32 Cd7 O34 81.8(3) . . ?
O32 Cd7 O43 144.9(3) . 1_554 ?
O32 Cd7 O44 97.4(2) . 1_554 ?
O32 Cd7 C1 107.8(3) . 1_544 ?
O32 Cd7 C125 120.9(3) . 1_554 ?
O34 Cd7 O2 152.3(3) . 1_544 ?
O34 Cd7 O44 102.0(3) . 1_554 ?
O34 Cd7 C1 124.6(3) . 1_544 ?
O34 Cd7 C125 91.6(3) . 1_554 ?
O43 Cd7 O2 101.5(3) 1_554 1_544 ?
O43 Cd7 O34 83.8(3) 1_554 . ?
O43 Cd7 O44 54.9(2) 1_554 1_554 ?
O43 Cd7 C1 106.7(3) 1_554 1_544 ?
O43 Cd7 C125 28.0(3) 1_554 1_554 ?
O44 Cd7 O2 103.1(2) 1_554 1_544 ?
O44 Cd7 C1 128.9(3) 1_554 1_544 ?
O44 Cd7 C125 27.0(2) 1_554 1_554 ?
C125 Cd7 C1 123.0(3) 1_554 1_544 ?
C1 O1 Cd7 96.2(5) . 1_566 ?
Cd4 O2 Cd7 105.99(19) 4_676 1_566 ?
C1 O2 Cd4 133.7(5) . 4_676 ?
C1 O2 Cd7 87.9(5) . 1_566 ?
Cd3 O5 Cd2 97.85(16) 4_676 4_676 ?
C22 O5 Cd2 88.7(4) . 4_676 ?
C22 O5 Cd3 147.3(5) . 4_676 ?
C22 O6 Cd2 94.5(4) . 4_676 ?
C30 O8 Cd1 128.2(5) . . ?
C30 O9 Cd3 138.6(5) . . ?
Cd3 O11 Cd1 105.71(17) . . ?
C31 O11 Cd1 124.0(6) . . ?
C31 O11 Cd3 130.2(6) . . ?
C31 O12 Cd2 135.0(7) . . ?
C32 O13 Cd3 117.0(8) . . ?
C35 O14 Cd3 132.2(4) . . ?
C35 O15 Cd1 138.1(4) . . ?
C56 O18 Cd2 96.1(4) . 4_675 ?
Cd3 O19 Cd2 97.27(15) 4_675 4_675 ?
C56 O19 Cd2 87.9(4) . 4_675 ?
C56 O19 Cd3 129.5(4) . 4_675 ?
C64 O21 Cd4 125.8(6) . . ?
C64 O22 Cd5 143.4(7) . . ?
Cd4 O25 Cd5 109.8(2) . . ?
Cd4 O25 Cd6 107.1(2) . . ?
Cd6 O25 Cd5 104.35(19) . . ?
C65 O26 Cd4 126.4(9) . . ?
C68 O27 Cd4 135.4(8) . . ?
C71 O28 Cd5 144.3(7) . . ?
C71 O29 Cd6 124.8(6) . . ?
C92 O32 Cd7 108.9(5) . . ?
Cd4 O33 Cd6 96.72(18) 4_665 4_665 ?
C92 O33 Cd4 131.1(4) . 4_665 ?
C92 O33 Cd6 131.9(4) . 4_665 ?
C100 O36 Cd2 92.6(4) . 1_645 ?
C100 O37 Cd2 89.9(4) . 1_645 ?
C101 O38 Cd6 118.5(6) . . ?
C104 O39 Cd5 124.1(8) . . ?
C104 O40 Cd6 147.4(8) . . ?
C125 O43 Cd7 94.0(6) . 1_556 ?
Cd6 O44 Cd7 111.4(2) 4_666 1_556 ?
C125 O44 Cd6 143.6(7) . 4_666 ?
C125 O44 Cd7 89.5(6) . 1_556 ?
C133 O46 Cd1 92.0(5) . 4_676 ?
C133 O47 Cd1 90.6(5) . 4_676 ?
C8 N1 C5 124.4(6) . . ?
C15 N2 C16 127.8(6) . . ?
C23 N3 C24 124.3(6) . . ?
C32 N4 C33 111.8(11) . . ?
C32 N4 C34 117.9(11) . . ?
C33 N4 C34 130.1(10) . . ?
C42 N5 C39 127.7(6) . . ?
C49 N6 C50 127.2(7) . . ?
C57 N7 C58 123.1(7) . . ?
C65 N8 C66 119.4(17) . . ?
C65 N8 C67 119.6(19) . . ?
C67 N8 C66 119(2) . . ?
C68 N9 C69 122.3(12) . . ?
C68 N9 C70 119.5(13) . . ?
C70 N9 C69 118.2(14) . . ?
C78 N10 C75 125.3(6) . . ?
C85 N11 C86 125.3(5) . . ?
C93 N12 C94 126.3(6) . . ?
C101 N13 C102 120.9(10) . . ?
C101 N13 C103 119.4(10) . . ?
C102 N13 C103 119.7(10) . . ?
C111 N14 C108 128.1(7) . . ?
C118 N15 C119 125.5(6) . . ?
C126 N16 C127 126.4(6) . . ?
O1 C1 Cd7 55.9(4) . 1_566 ?
O1 C1 C2 118.7(8) . . ?
O2 C1 Cd7 64.4(4) . 1_566 ?
O2 C1 O1 120.3(7) . . ?
O2 C1 C2 121.0(9) . . ?
C2 C1 Cd7 174.6(7) . 1_566 ?
C3 C2 C1 119.6(8) . . ?
C3 C2 C7 119.3(7) . . ?
C7 C2 C1 121.1(8) . . ?
C2 C3 C4 120.7(9) . . ?
C5 C4 C3 119.1(9) . . ?
C4 C5 N1 118.8(7) . . ?
C4 C5 C6 121.6(7) . . ?
C6 C5 N1 119.6(8) . . ?
C5 C6 C7 118.5(8) . . ?
C2 C7 C6 120.6(8) . . ?
O3 C8 N1 124.0(6) . . ?
O3 C8 C9 120.3(6) . . ?
N1 C8 C9 115.7(6) . . ?
C10 C9 C8 123.1(5) . . ?
C14 C9 C8 117.0(6) . . ?
C14 C9 C10 119.8(6) . . ?
C11 C10 C9 120.8(5) . . ?
C10 C11 C12 118.5(6) . . ?
C10 C11 C23 124.6(6) . . ?
C12 C11 C23 116.9(5) . . ?
C13 C12 C11 120.6(6) . . ?
C12 C13 C14 120.5(6) . . ?
C12 C13 C15 121.8(6) . . ?
C14 C13 C15 117.8(6) . . ?
C9 C14 C13 119.8(6) . . ?
O4 C15 N2 124.5(6) . . ?
O4 C15 C13 120.5(6) . . ?
N2 C15 C13 114.9(6) . . ?
C17 C16 N2 117.0(6) . . ?
C21 C16 N2 123.8(6) . . ?
C21 C16 C17 119.2(6) . . ?
C18 C17 C16 121.0(7) . . ?
C17 C18 C19 119.6(7) . . ?
C18 C19 C22 119.5(6) . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 C22 121.4(6) . . ?
C19 C20 C21 121.1(6) . . ?
C16 C21 C20 120.0(6) . . ?
O5 C22 Cd2 63.7(3) . 4_676 ?
O5 C22 C19 118.6(6) . . ?
O6 C22 Cd2 58.5(3) . 4_676 ?
O6 C22 O5 122.2(6) . . ?
O6 C22 C19 119.1(6) . . ?
C19 C22 Cd2 176.8(4) . 4_676 ?
O7 C23 N3 122.8(7) . . ?
O7 C23 C11 120.0(6) . . ?
N3 C23 C11 117.2(6) . . ?
C25 C24 N3 118.1(6) . . ?
C29 C24 N3 122.2(6) . . ?
C29 C24 C25 119.8(6) . . ?
C26 C25 C24 120.9(7) . . ?
C25 C26 C27 119.9(7) . . ?
C26 C27 C28 118.6(6) . . ?
C26 C27 C30 120.1(7) . . ?
C28 C27 C30 121.3(6) . . ?
C29 C28 C27 121.7(7) . . ?
C24 C29 C28 119.0(6) . . ?
O8 C30 C27 117.4(6) . . ?
O9 C30 O8 125.6(6) . . ?
O9 C30 C27 117.0(6) . . ?
O12 C31 O11 129.3(10) . . ?
O13 C32 N4 128.3(13) . . ?
O14 C35 C36 116.4(6) . . ?
O15 C35 O14 126.8(6) . . ?
O15 C35 C36 116.8(6) . . ?
C37 C36 C35 120.8(6) . . ?
C37 C36 C41 119.3(6) . . ?
C41 C36 C35 119.9(6) . . ?
C36 C37 C38 120.8(7) . . ?
C37 C38 C39 119.7(7) . . ?
C38 C39 N5 123.4(6) . . ?
C40 C39 N5 117.0(6) . . ?
C40 C39 C38 119.6(6) . . ?
C39 C40 C41 120.2(6) . . ?
C40 C41 C36 120.5(6) . . ?
O16 C42 N5 125.2(6) . . ?
O16 C42 C43 121.3(6) . . ?
N5 C42 C43 113.5(6) . . ?
C44 C43 C42 117.5(6) . . ?
C48 C43 C42 121.9(6) . . ?
C48 C43 C44 120.5(6) . . ?
C45 C44 C43 118.9(6) . . ?
C44 C45 C46 121.2(6) . . ?
C44 C45 C49 118.6(6) . . ?
C46 C45 C49 120.2(6) . . ?
C47 C46 C45 118.9(6) . . ?
C46 C47 C48 119.5(6) . . ?
C46 C47 C57 123.6(6) . . ?
C48 C47 C57 116.8(6) . . ?
C43 C48 C47 120.7(6) . . ?
O17 C49 N6 124.5(6) . . ?
O17 C49 C45 121.0(6) . . ?
N6 C49 C45 114.5(6) . . ?
C51 C50 N6 120.5(8) . . ?
C55 C50 N6 119.2(7) . . ?
C55 C50 C51 120.2(7) . . ?
C50 C51 C52 118.9(7) . . ?
C53 C52 C51 121.3(7) . . ?
C52 C53 C54 119.2(7) . . ?
C52 C53 C56 121.0(6) . . ?
C54 C53 C56 119.8(7) . . ?
C55 C54 C53 119.5(8) . . ?
C50 C55 C54 120.9(8) . . ?
O18 C56 Cd2 56.9(3) . 4_675 ?
O18 C56 O19 121.5(6) . . ?
O18 C56 C53 119.1(6) . . ?
O19 C56 Cd2 64.7(3) . 4_675 ?
O19 C56 C53 119.3(6) . . ?
C53 C56 Cd2 175.9(5) . 4_675 ?
O20 C57 N7 121.9(8) . . ?
O20 C57 C47 119.9(7) . . ?
N7 C57 C47 118.2(7) . . ?
C59 C58 N7 119.8(8) . . ?
C59 C58 C63 120.2(8) . . ?
C63 C58 N7 119.8(7) . . ?
C58 C59 C60 119.9(11) . . ?
C61 C60 C59 120.6(10) . . ?
C60 C61 C62 118.4(10) . . ?
C60 C61 C64 121.1(11) . . ?
C62 C61 C64 120.3(13) . . ?
C61 C62 C63 121.5(11) . . ?
C62 C63 C58 118.6(8) . . ?
O21 C64 C61 118.5(8) . . ?
O22 C64 O21 122.3(9) . . ?
O22 C64 C61 119.1(9) . . ?
O26 C65 N8 129.7(15) . . ?
O27 C68 N9 122.7(11) . . ?
O28 C71 O29 125.1(8) . . ?
O28 C71 C72 117.4(9) . . ?
O29 C71 C72 117.5(8) . . ?
C73 C72 C71 120.4(8) . . ?
C73 C72 C77 119.6(7) . . ?
C77 C72 C71 120.0(8) . . ?
C72 C73 C74 120.7(8) . . ?
C75 C74 C73 120.9(8) . . ?
C74 C75 N10 118.9(7) . . ?
C74 C75 C76 118.1(7) . . ?
C76 C75 N10 122.9(6) . . ?
C75 C76 C77 120.5(7) . . ?
C72 C77 C76 120.1(7) . . ?
O30 C78 N10 123.5(6) . . ?
O30 C78 C79 120.1(6) . . ?
N10 C78 C79 116.4(5) . . ?
C80 C79 C78 123.2(6) . . ?
C80 C79 C84 119.5(6) . . ?
C84 C79 C78 116.9(6) . . ?
C79 C80 C81 120.6(5) . . ?
C80 C81 C82 119.2(6) . . ?
C80 C81 C85 119.2(5) . . ?
C82 C81 C85 121.4(5) . . ?
C83 C82 C81 120.4(6) . . ?
C82 C83 C93 114.7(6) . . ?
C84 C83 C82 119.9(6) . . ?
C84 C83 C93 125.4(6) . . ?
C83 C84 C79 120.3(6) . . ?
O31 C85 N11 122.9(6) . . ?
O31 C85 C81 121.0(6) . . ?
N11 C85 C81 116.0(5) . . ?
C87 C86 N11 119.4(6) . . ?
C91 C86 N11 120.4(6) . . ?
C91 C86 C87 120.1(6) . . ?
C86 C87 C88 120.2(7) . . ?
C89 C88 C87 120.3(7) . . ?
C88 C89 C90 119.3(6) . . ?
C88 C89 C92 120.3(7) . . ?
C90 C89 C92 120.4(7) . . ?
C91 C90 C89 120.5(8) . . ?
C86 C91 C90 119.6(7) . . ?
O32 C92 C89 117.1(7) . . ?
O33 C92 O32 123.0(7) . . ?
O33 C92 C89 119.9(8) . . ?
O35 C93 N12 123.6(6) . . ?
O35 C93 C83 119.5(6) . . ?
N12 C93 C83 116.9(6) . . ?
C95 C94 N12 124.1(6) . . ?
C95 C94 C99 118.9(6) . . ?
C99 C94 N12 117.1(6) . . ?
C94 C95 C96 119.5(7) . . ?
C97 C96 C95 122.4(7) . . ?
C96 C97 C98 118.4(6) . . ?
C96 C97 C100 120.2(7) . . ?
C98 C97 C100 121.4(6) . . ?
C97 C98 C99 120.0(7) . . ?
C98 C99 C94 120.8(7) . . ?
O36 C100 Cd2 59.7(4) . 1_645 ?
O36 C100 O37 121.7(6) . . ?
O36 C100 C97 118.9(7) . . ?
O37 C100 Cd2 62.3(4) . 1_645 ?
O37 C100 C97 119.3(7) . . ?
C97 C100 Cd2 174.4(5) . 1_645 ?
O38 C101 N13 121.9(9) . . ?
O39 C104 C105 119.6(10) . . ?
O40 C104 O39 122.8(10) . . ?
O40 C104 C105 117.5(10) . . ?
C106 C105 C104 121.5(10) . . ?
C106 C105 C110 119.5(10) . . ?
C110 C105 C104 118.7(9) . . ?
C105 C106 C107 119.8(11) . . ?
C108 C107 C106 119.8(11) . . ?
C107 C108 N14 123.7(9) . . ?
C107 C108 C109 119.4(9) . . ?
C109 C108 N14 115.9(8) . . ?
C110 C109 C108 119.9(10) . . ?
C105 C110 C109 120.9(10) . . ?
O41 C111 N14 123.1(7) . . ?
O41 C111 C112 120.7(7) . . ?
N14 C111 C112 116.1(6) . . ?
C113 C112 C111 124.1(6) . . ?
C113 C112 C117 119.2(6) . . ?
C117 C112 C111 116.6(6) . . ?
C112 C113 C114 120.7(6) . . ?
C113 C114 C118 116.3(6) . . ?
C115 C114 C113 119.8(6) . . ?
C115 C114 C118 123.6(6) . . ?
C114 C115 C116 120.1(6) . . ?
C115 C116 C126 114.7(6) . . ?
C117 C116 C115 119.3(6) . . ?
C117 C116 C126 125.9(6) . . ?
C116 C117 C112 120.8(6) . . ?
O42 C118 N15 123.3(6) . . ?
O42 C118 C114 120.0(6) . . ?
N15 C118 C114 116.8(6) . . ?
C120 C119 N15 122.5(8) . . ?
C124 C119 N15 119.6(8) . . ?
C124 C119 C120 117.9(8) . . ?
C121 C120 C119 119.5(11) . . ?
C122 C121 C120 122.2(11) . . ?
C121 C122 C123 117.7(8) . . ?
C121 C122 C125 119.8(9) . . ?
C123 C122 C125 122.5(8) . . ?
C122 C123 C124 120.6(9) . . ?
C119 C124 C123 122.0(9) . . ?
O43 C125 Cd7 58.0(5) . 1_556 ?
O43 C125 C122 118.7(8) . . ?
O44 C125 Cd7 63.5(5) . 1_556 ?
O44 C125 O43 121.1(9) . . ?
O44 C125 C122 120.2(9) . . ?
C122 C125 Cd7 170.4(7) . 1_556 ?
O45 C126 N16 123.8(6) . . ?
O45 C126 C116 119.2(6) . . ?
N16 C126 C116 117.0(6) . . ?
C128 C127 N16 115.6(7) . . ?
C132 C127 N16 123.4(7) . . ?
C132 C127 C128 120.9(7) . . ?
C127 C128 C129 118.6(8) . . ?
C130 C129 C128 121.0(8) . . ?
C129 C130 C131 119.5(7) . . ?
C129 C130 C133 120.7(7) . . ?
C131 C130 C133 119.6(8) . . ?
C130 C131 C132 120.4(8) . . ?
C127 C132 C131 119.0(7) . . ?
O46 C133 Cd1 60.1(4) . 4_676 ?
O46 C133 C130 120.0(8) . . ?
O47 C133 Cd1 61.7(4) . 4_676 ?
O47 C133 O46 120.7(7) . . ?
O47 C133 C130 119.2(8) . . ?
C130 C133 Cd1 165.0(5) . 4_676 ?
C134 N17 C135 119.3(8) . . ?
C136 N17 C134 123.0(8) . . ?
C136 N17 C135 117.6(8) . . ?
O48 C136 N17 123.0(9) . . ?
C138 N18 C137 119.9(13) . . ?
C139 N18 C137 125.4(14) . . ?
C139 N18 C138 114.5(12) . . ?
O49 C139 N18 128.8(15) . . ?
C141 N20 C140 119.3(15) . . ?
C142 N20 C140 125.5(15) . . ?
C142 N20 C141 114.0(13) . . ?
O50 C142 N20 123.4(15) . . ?
C147 N22 C146 125.1(12) . . ?
C148 N22 C146 120.0(12) . . ?
C148 N22 C147 114.4(12) . . ?
O51 C148 N22 127.7(13) . . ?
C143 N19 C144 116.9(15) . . ?
C145 N19 C143 120.2(14) . . ?
C145 N19 C144 121.3(14) . . ?
O52 C145 N19 124.5(13) . . ?
C150 N21 C149 120.2(10) . . ?
C151 N21 C149 117.4(9) . . ?
C151 N21 C150 122.3(9) . . ?
O53 C151 N21 125.8(10) . . ?
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
Cd1 O8 2.192(5) . ?
Cd1 O10 2.280(6) . ?
Cd1 O11 2.331(4) . ?
Cd1 O15 2.226(4) . ?
Cd1 O46 2.343(5) 4_575 ?
Cd1 O47 2.378(5) 4_575 ?
Cd1 C133 2.700(8) 4_575 ?
Cd2 O5 2.454(5) 4_575 ?
Cd2 O6 2.340(5) 4_575 ?
Cd2 O12 2.270(7) . ?
Cd2 O18 2.310(5) 4_576 ?
Cd2 O19 2.479(5) 4_576 ?
Cd2 O36 2.310(5) 1_465 ?
Cd2 O37 2.368(5) 1_465 ?
Cd2 C22 2.736(6) 4_575 ?
Cd2 C56 2.741(7) 4_576 ?
Cd2 C100 2.674(7) 1_465 ?
Cd3 O5 2.310(4) 4_575 ?
Cd3 O9 2.247(5) . ?
Cd3 O11 2.264(4) . ?
Cd3 O13 2.264(8) . ?
Cd3 O14 2.212(4) . ?
Cd3 O19 2.305(4) 4_576 ?
Cd4 O2 2.397(6) 4_575 ?
Cd4 O21 2.205(7) . ?
Cd4 O25 2.206(5) . ?
Cd4 O26 2.332(10) . ?
Cd4 O27 2.265(8) . ?
Cd4 O33 2.354(5) 4_566 ?
Cd5 O22 2.248(6) . ?
Cd5 O23 2.269(10) . ?
Cd5 O24 2.317(13) . ?
Cd5 O25 2.235(5) . ?
Cd5 O28 2.240(6) . ?
Cd5 O39 2.292(7) . ?
Cd6 O25 2.210(4) . ?
Cd6 O29 2.219(5) . ?
Cd6 O33 2.400(5) 4_566 ?
Cd6 O38 2.294(7) . ?
Cd6 O40 2.182(7) . ?
Cd6 O44 2.341(6) 4_565 ?
Cd7 O1 2.257(5) 1_544 ?
Cd7 O2 2.446(6) 1_544 ?
Cd7 O32 2.222(5) . ?
Cd7 O34 2.283(7) . ?
Cd7 O43 2.282(6) 1_554 ?
Cd7 O44 2.403(6) 1_554 ?
Cd7 C1 2.710(8) 1_544 ?
Cd7 C125 2.685(9) 1_554 ?
O1 C1 1.275(12) . ?
O2 C1 1.262(11) . ?
O3 C8 1.224(8) . ?
O4 C15 1.217(9) . ?
O5 C22 1.265(8) . ?
O6 C22 1.247(8) . ?
O7 C23 1.217(9) . ?
O8 C30 1.268(9) . ?
O9 C30 1.258(9) . ?
O11 C31 1.254(11) . ?
O12 C31 1.215(12) . ?
O13 C32 1.234(12) . ?
O14 C35 1.260(8) . ?
O15 C35 1.255(8) . ?
O16 C42 1.218(9) . ?
O17 C49 1.220(9) . ?
O18 C56 1.249(9) . ?
O19 C56 1.265(8) . ?
O20 C57 1.240(9) . ?
O21 C64 1.229(2) . ?
O22 C64 1.229(2) . ?
O26 C65 1.260(12) . ?
O27 C68 1.238(12) . ?
O28 C71 1.233(12) . ?
O29 C71 1.249(12) . ?
O30 C78 1.216(8) . ?
O31 C85 1.232(8) . ?
O32 C92 1.266(11) . ?
O33 C92 1.262(10) . ?
O35 C93 1.210(9) . ?
O36 C100 1.247(9) . ?
O37 C100 1.247(9) . ?
O38 C101 1.240(10) . ?
O39 C104 1.229(13) . ?
O40 C104 1.206(13) . ?
O41 C111 1.217(9) . ?
O42 C118 1.229(9) . ?
O43 C125 1.264(12) . ?
O44 C125 1.218(11) . ?
O45 C126 1.227(9) . ?
O46 C133 1.261(10) . ?
O47 C133 1.255(10) . ?
N1 C5 1.430(8) . ?
N1 C8 1.342(9) . ?
N2 C15 1.356(9) . ?
N2 C16 1.398(8) . ?
N3 C23 1.341(9) . ?
N3 C24 1.434(8) . ?
N4 C32 1.340(2) . ?
N4 C33 1.450(2) . ?
N4 C34 1.451(2) . ?
N5 C39 1.415(8) . ?
N5 C42 1.360(9) . ?
N6 C49 1.339(10) . ?
N6 C50 1.407(9) . ?
N7 C57 1.334(10) . ?
N7 C58 1.433(10) . ?
N8 C65 1.340(2) . ?
N8 C66 1.450(2) . ?
N8 C67 1.450(2) . ?
N9 C68 1.340(2) . ?
N9 C69 1.450(2) . ?
N9 C70 1.450(2) . ?
N10 C75 1.410(8) . ?
N10 C78 1.364(8) . ?
N11 C85 1.349(8) . ?
N11 C86 1.410(8) . ?
N12 C93 1.358(9) . ?
N12 C94 1.410(7) . ?
N13 C101 1.340(2) . ?
N13 C102 1.450(2) . ?
N13 C103 1.450(2) . ?
N14 C108 1.396(11) . ?
N14 C111 1.334(10) . ?
N15 C118 1.348(9) . ?
N15 C119 1.429(9) . ?
N16 C126 1.356(9) . ?
N16 C127 1.414(9) . ?
C1 C2 1.488(10) . ?
C2 C3 1.365(13) . ?
C2 C7 1.387(12) . ?
C3 C4 1.406(11) . ?
C4 C5 1.365(13) . ?
C5 C6 1.378(12) . ?
C6 C7 1.402(10) . ?
C8 C9 1.506(8) . ?
C9 C10 1.392(9) . ?
C9 C14 1.385(8) . ?
C10 C11 1.391(9) . ?
C11 C12 1.403(9) . ?
C11 C23 1.491(9) . ?
C12 C13 1.375(9) . ?
C13 C14 1.389(9) . ?
C13 C15 1.508(8) . ?
C16 C17 1.390(10) . ?
C16 C21 1.383(9) . ?
C17 C18 1.386(10) . ?
C18 C19 1.406(10) . ?
C19 C20 1.375(9) . ?
C19 C22 1.500(9) . ?
C20 C21 1.394(9) . ?
C24 C25 1.386(10) . ?
C24 C29 1.383(10) . ?
C25 C26 1.383(10) . ?
C26 C27 1.388(10) . ?
C27 C28 1.389(10) . ?
C27 C30 1.502(9) . ?
C28 C29 1.384(10) . ?
C35 C36 1.501(8) . ?
C36 C37 1.378(10) . ?
C36 C41 1.392(9) . ?
C37 C38 1.384(10) . ?
C38 C39 1.400(10) . ?
C39 C40 1.379(10) . ?
C40 C41 1.386(9) . ?
C42 C43 1.508(9) . ?
C43 C44 1.390(9) . ?
C43 C48 1.375(10) . ?
C44 C45 1.387(9) . ?
C45 C46 1.402(10) . ?
C45 C49 1.511(9) . ?
C46 C47 1.390(9) . ?
C47 C48 1.398(9) . ?
C47 C57 1.502(10) . ?
C50 C51 1.386(11) . ?
C50 C55 1.371(13) . ?
C51 C52 1.388(10) . ?
C52 C53 1.378(11) . ?
C53 C54 1.394(11) . ?
C53 C56 1.498(9) . ?
C54 C55 1.383(12) . ?
C58 C59 1.342(12) . ?
C58 C63 1.381(12) . ?
C59 C60 1.389(16) . ?
C60 C61 1.353(19) . ?
C61 C62 1.368(16) . ?
C61 C64 1.499(13) . ?
C62 C63 1.369(12) . ?
C71 C72 1.508(10) . ?
C72 C73 1.356(12) . ?
C72 C77 1.379(11) . ?
C73 C74 1.384(11) . ?
C74 C75 1.380(10) . ?
C75 C76 1.387(10) . ?
C76 C77 1.390(10) . ?
C78 C79 1.499(8) . ?
C79 C80 1.389(9) . ?
C79 C84 1.401(8) . ?
C80 C81 1.390(8) . ?
C81 C82 1.398(9) . ?
C81 C85 1.496(9) . ?
C82 C83 1.391(9) . ?
C83 C84 1.379(9) . ?
C83 C93 1.510(8) . ?
C86 C87 1.382(10) . ?
C86 C91 1.380(11) . ?
C87 C88 1.392(10) . ?
C88 C89 1.370(11) . ?
C89 C90 1.396(11) . ?
C89 C92 1.480(9) . ?
C90 C91 1.386(11) . ?
C94 C95 1.383(10) . ?
C94 C99 1.400(10) . ?
C95 C96 1.383(10) . ?
C96 C97 1.381(10) . ?
C97 C98 1.387(10) . ?
C97 C100 1.498(9) . ?
C98 C99 1.394(9) . ?
C104 C105 1.519(13) . ?
C105 C106 1.345(16) . ?
C105 C110 1.348(15) . ?
C106 C107 1.419(15) . ?
C107 C108 1.330(14) . ?
C108 C109 1.378(13) . ?
C109 C110 1.369(13) . ?
C111 C112 1.497(10) . ?
C112 C113 1.377(9) . ?
C112 C117 1.397(9) . ?
C113 C114 1.396(10) . ?
C114 C115 1.384(9) . ?
C114 C118 1.501(9) . ?
C115 C116 1.397(9) . ?
C116 C117 1.386(10) . ?
C116 C126 1.499(9) . ?
C119 C120 1.388(15) . ?
C119 C124 1.308(12) . ?
C120 C121 1.385(13) . ?
C121 C122 1.337(15) . ?
C122 C123 1.348(14) . ?
C122 C125 1.515(12) . ?
C123 C124 1.403(12) . ?
C127 C128 1.381(11) . ?
C127 C132 1.371(11) . ?
C128 C129 1.409(10) . ?
C129 C130 1.366(12) . ?
C130 C131 1.375(12) . ?
C130 C133 1.508(11) . ?
C131 C132 1.406(10) . ?
O48 C136 1.239(10) . ?
N17 C134 1.417(12) . ?
N17 C135 1.460(14) . ?
N17 C136 1.339(2) . ?
O49 C139 1.199(13) . ?
N18 C137 1.451(2) . ?
N18 C138 1.450(2) . ?
N18 C139 1.340(2) . ?
O50 C142 1.142(14) . ?
N20 C140 1.449(2) . ?
N20 C141 1.449(2) . ?
N20 C142 1.340(2) . ?
O51 C148 1.232(12) . ?
N22 C146 1.450(2) . ?
N22 C147 1.450(2) . ?
N22 C148 1.339(2) . ?
O52 C145 1.164(13) . ?
N19 C143 1.449(2) . ?
N19 C144 1.450(2) . ?
N19 C145 1.339(2) . ?
O53 C151 1.221(10) . ?
N21 C149 1.450(2) . ?
N21 C150 1.450(2) . ?
N21 C151 1.338(2) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.043 -0.653 0.987 7104.0 1584.1 ?
