#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:41:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180515 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/84/7218424.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_7218424
loop_
_publ_author_name
'Bonaccorso, Carmela'
'Brancatelli, Giovanna'
'Forte, Giuseppe'
'Arena, Giuseppe'
'Geremia, Silvano'
'Sciotto, Domenico'
'Sgarlata, Carmelo'
_publ_section_title
;
 Factors driving the self-assembling of water-soluble calix[4]arene and
 gemini guests: a combined solution, computational and solid-state study
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA09353D
_journal_year                    2014
_chemical_formula_sum            'C112 H142 Cl4 N8 O44 S4'
_chemical_formula_weight         2574.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                100.475(4)
_cell_angle_beta                 98.972(3)
_cell_angle_gamma                98.560(10)
_cell_formula_units_Z            2
_cell_length_a                   15.4765(2)
_cell_length_b                   18.1323(3)
_cell_length_c                   23.59340(10)
_cell_measurement_temperature    100(2)
_cell_volume                     6323.0(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.93
_diffrn_measured_fraction_theta_max 0.93
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_Laue_measured_fraction_full 0.93
_diffrn_reflns_Laue_measured_fraction_max 0.93
_diffrn_reflns_point_group_measured_fraction_full 0.93
_diffrn_reflns_point_group_measured_fraction_max 0.93
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.88
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1681
_refine_ls_number_reflns         21692
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0917P)²+25.6383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                20318
_reflns_number_total             21692
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ra09353d2.cif
_cod_data_source_block           bsc2_2
_cod_original_cell_volume        6323.0(2)
_cod_database_code               7218424
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C -0.3746(3) 1.3356(2) 0.54528(15) 0.0179(7) Uani 1 d . .
C1B C -0.2999(2) 1.3432(2) 0.51966(15) 0.0168(7) Uani 1 d . .
H1B H -0.2703 1.3012 0.512 0.02 Uiso 1 calc . .
C1C C -0.2677(2) 1.4116(2) 0.50502(14) 0.0148(7) Uani 1 d . .
C1D C -0.3123(2) 1.4734(2) 0.51735(14) 0.0161(7) Uani 1 d . .
C1E C -0.3855(2) 1.4681(2) 0.54524(15) 0.0176(7) Uani 1 d . .
C1F C -0.4162(3) 1.3980(2) 0.55788(15) 0.0192(8) Uani 1 d . .
H1F H -0.4672 1.3925 0.5757 0.023 Uiso 1 calc . .
C1I C -0.5216(3) 1.2376(3) 0.4634(2) 0.0449(13) Uani 1 d . .
H1I1 H -0.5519 1.1983 0.4289 0.067 Uiso 1 calc . .
H1I2 H -0.488 1.2799 0.4508 0.067 Uiso 1 calc . .
H1I3 H -0.5658 1.2564 0.485 0.067 Uiso 1 calc . .
C1L C -0.5070(4) 1.1337(3) 0.5164(3) 0.0571(18) Uani 1 d . .
H1L1 H -0.5561 1.1461 0.5358 0.086 Uiso 1 calc . .
H1L2 H -0.4653 1.1135 0.5425 0.086 Uiso 1 calc . .
H1L3 H -0.5306 1.0953 0.4801 0.086 Uiso 1 calc . .
C1M C -0.4132(3) 1.2606(2) 0.55778(17) 0.0259(9) Uani 1 d . .
H1M1 H -0.4563 1.2689 0.5842 0.031 Uiso 1 calc . .
H1M2 H -0.3651 1.2392 0.5782 0.031 Uiso 1 calc . .
C1Z C -0.4305(3) 1.5349(2) 0.56437(16) 0.0219(8) Uani 1 d . .
H1Z1 H -0.4197 1.5731 0.5399 0.026 Uiso 1 calc . .
H1Z2 H -0.4955 1.5168 0.5582 0.026 Uiso 1 calc . .
C2A C -0.4011(3) 1.57988(19) 0.73156(16) 0.0170(7) Uani 1 d . .
C2B C -0.3243(3) 1.63614(19) 0.74596(15) 0.0158(7) Uani 1 d . .
H2B H -0.2993 1.657 0.7861 0.019 Uiso 1 calc . .
C2C C -0.2835(2) 1.66240(19) 0.70300(15) 0.0158(7) Uani 1 d . .
C2D C -0.3197(2) 1.62959(19) 0.64425(15) 0.0161(7) Uani 1 d . .
C2E C -0.3959(2) 1.5722(2) 0.62847(15) 0.0168(7) Uani 1 d . .
C2F C -0.4361(3) 1.5484(2) 0.67231(16) 0.0188(8) Uani 1 d . .
H2F H -0.4882 1.5101 0.6619 0.023 Uiso 1 calc . .
C2I C -0.4833(3) 1.4585(2) 0.8366(2) 0.0319(10) Uani 1 d . .
H2I1 H -0.4804 1.4057 0.8394 0.048 Uiso 1 calc . .
H2I2 H -0.5454 1.4632 0.8244 0.048 Uiso 1 calc . .
H2I3 H -0.4587 1.4924 0.8749 0.048 Uiso 1 calc . .
C2L C -0.3341(3) 1.4830(2) 0.81362(19) 0.0291(9) Uani 1 d . .
H2L1 H -0.3005 1.4929 0.783 0.044 Uiso 1 calc . .
H2L2 H -0.3256 1.4339 0.8233 0.044 Uiso 1 calc . .
H2L3 H -0.3127 1.5237 0.8487 0.044 Uiso 1 calc . .
C2M C -0.4479(3) 1.5565(2) 0.77861(17) 0.0208(8) Uani 1 d . .
H2M1 H -0.5128 1.5529 0.766 0.025 Uiso 1 calc . .
H2M2 H -0.4282 1.5965 0.8149 0.025 Uiso 1 calc . .
C2Z C -0.1991(2) 1.72279(19) 0.72082(15) 0.0165(7) Uani 1 d . .
H2Z1 H -0.1968 1.7544 0.6908 0.02 Uiso 1 calc . .
H2Z2 H -0.2005 1.7566 0.7586 0.02 Uiso 1 calc . .
C3A C -0.0125(2) 1.6330(2) 0.78744(15) 0.0176(8) Uani 1 d . .
C3B C 0.0289(2) 1.6134(2) 0.73979(16) 0.0191(8) Uani 1 d . .
H3B H 0.0778 1.5876 0.7442 0.023 Uiso 1 calc . .
C3C C -0.0006(2) 1.6312(2) 0.68574(16) 0.0177(7) Uani 1 d . .
C3D C -0.0730(2) 1.66849(19) 0.68067(15) 0.0159(7) Uani 1 d . .
C3E C -0.1165(2) 1.68715(19) 0.72725(15) 0.0160(7) Uani 1 d . .
C3F C -0.0849(3) 1.66920(19) 0.78072(15) 0.0182(8) Uani 1 d . .
H3F H -0.1135 1.682 0.813 0.022 Uiso 1 calc . .
C3I C -0.0985(4) 1.5071(3) 0.8376(2) 0.0465(14) Uani 1 d . .
H3I1 H -0.1097 1.4547 0.8435 0.07 Uiso 1 calc . .
H3I2 H -0.1216 1.5078 0.7966 0.07 Uiso 1 calc . .
H3I3 H -0.1284 1.5391 0.8634 0.07 Uiso 1 calc . .
C3L C 0.0373(5) 1.5270(3) 0.9120(2) 0.0605(19) Uani 1 d . .
H3L1 H 0.0114 1.5574 0.9415 0.091 Uiso 1 calc . .
H3L2 H 0.1019 1.544 0.9198 0.091 Uiso 1 calc . .
H3L3 H 0.0237 1.4731 0.9139 0.091 Uiso 1 calc . .
C3M C 0.0218(3) 1.6186(2) 0.84729(17) 0.0250(9) Uani 1 d . .
H3M1 H 0.0874 1.6343 0.8565 0.03 Uiso 1 calc . .
H3M2 H -0.0029 1.6507 0.877 0.03 Uiso 1 calc . .
C3Z C 0.0468(2) 1.6097(2) 0.63470(16) 0.0208(8) Uani 1 d . .
H3Z1 H 0.0403 1.6461 0.6084 0.025 Uiso 1 calc . .
H3Z2 H 0.1111 1.6146 0.6503 0.025 Uiso 1 calc . .
C4A C 0.0206(3) 1.3948(2) 0.57993(17) 0.0277(9) Uani 1 d . .
C4B C -0.0568(3) 1.3795(2) 0.53795(16) 0.0210(8) Uani 1 d . .
H4B H -0.0807 1.3284 0.5181 0.025 Uiso 1 calc . .
C4C C -0.1003(2) 1.4380(2) 0.52430(14) 0.0147(7) Uani 1 d . .
C4D C -0.0647(2) 1.5123(2) 0.55503(15) 0.0154(7) Uani 1 d . .
C4E C 0.0115(2) 1.5289(2) 0.59899(15) 0.0170(7) Uani 1 d . .
C4F C 0.0527(3) 1.4696(2) 0.61010(16) 0.0226(8) Uani 1 d . .
H4F H 0.1051 1.4801 0.6395 0.027 Uiso 1 calc . .
C4I C 0.0890(5) 1.2018(3) 0.5853(3) 0.0602(18) Uani 1 d . .
H4I1 H 0.154 1.2165 0.5938 0.09 Uiso 1 calc . .
H4I2 H 0.0716 1.1517 0.5586 0.09 Uiso 1 calc . .
H4I3 H 0.0674 1.1994 0.6219 0.09 Uiso 1 calc . .
C4L C 0.0692(5) 1.2573(4) 0.4981(3) 0.0602(18) Uani 1 d . .
H4L1 H 0.0399 1.294 0.4802 0.09 Uiso 1 calc . .
H4L2 H 0.0473 1.2059 0.474 0.09 Uiso 1 calc . .
H4L3 H 0.1337 1.2705 0.5008 0.09 Uiso 1 calc . .
C4M C 0.0730(5) 1.3353(3) 0.5961(3) 0.062(2) Uani 1 d . .
H4M1 H 0.1368 1.3549 0.5976 0.075 Uiso 1 calc . .
H4M2 H 0.0662 1.3294 0.6361 0.075 Uiso 1 calc . .
C4Z C -0.1848(2) 1.4191(2) 0.47796(15) 0.0163(7) Uani 1 d . .
H4Z1 H -0.1855 1.4597 0.4551 0.02 Uiso 1 calc . .
H4Z2 H -0.1852 1.3706 0.4506 0.02 Uiso 1 calc . .
C5A C -0.2093(2) 1.40335(19) 0.68371(14) 0.0139(7) Uani 1 d . .
C5B C -0.2924(2) 1.3720(2) 0.69161(15) 0.0163(7) Uani 1 d . .
H5B H -0.3405 1.3982 0.6847 0.02 Uiso 1 calc . .
C5C C -0.3072(3) 1.3028(2) 0.70953(17) 0.0237(8) Uani 1 d . .
C5D C -0.2368(3) 1.2640(2) 0.71977(17) 0.0226(8) Uani 1 d . .
C5E C -0.1536(3) 1.2945(2) 0.71011(18) 0.0252(9) Uani 1 d . .
C5F C -0.1407(3) 1.3633(2) 0.69251(17) 0.0214(8) Uani 1 d . .
H5F H -0.0835 1.3835 0.6863 0.026 Uiso 1 calc . .
C5H C -0.1929(3) 1.4792(2) 0.66630(16) 0.0188(8) Uani 1 d . .
H5H1 H -0.2196 1.4735 0.6249 0.028 Uiso 1 calc . .
H5H2 H -0.1287 1.4977 0.6721 0.028 Uiso 1 calc . .
H5H3 H -0.2197 1.5159 0.6906 0.028 Uiso 1 calc . .
C5I C -0.3239(3) 1.1736(2) 0.75790(18) 0.0234(8) Uani 1 d . .
H5I1 H -0.372 1.1513 0.7235 0.028 Uiso 1 calc . .
H5I2 H -0.3412 1.2184 0.781 0.028 Uiso 1 calc . .
C6A C -0.3757(3) 0.8461(2) 0.82019(17) 0.0229(8) Uani 1 d . .
C6B C -0.3588(3) 0.8441(2) 0.76366(16) 0.0190(8) Uani 1 d . .
H6B H -0.3658 0.7963 0.7375 0.023 Uiso 1 calc . .
C6C C -0.3323(2) 0.9099(2) 0.74490(15) 0.0166(7) Uani 1 d . .
C6D C -0.3227(3) 0.9814(2) 0.78275(16) 0.0191(8) Uani 1 d . .
C6E C -0.3330(3) 0.9840(2) 0.84082(16) 0.0200(8) Uani 1 d . .
H6E H -0.3213 1.0314 0.8681 0.024 Uiso 1 calc . .
C6F C -0.3603(3) 0.9168(2) 0.85824(16) 0.0192(8) Uani 1 d . .
H6F H -0.3689 0.919 0.8975 0.023 Uiso 1 calc . .
C6H C -0.4106(5) 0.7744(3) 0.8393(2) 0.0533(17) Uani 1 d . .
H6H1 H -0.3626 0.7605 0.8652 0.08 Uiso 1 calc . .
H6H2 H -0.4327 0.733 0.8047 0.08 Uiso 1 calc . .
H6H3 H -0.4592 0.7831 0.8603 0.08 Uiso 1 calc . .
C6I C -0.3103(3) 1.1154(2) 0.79506(17) 0.0229(8) Uani 1 d . .
H6I1 H -0.2548 1.134 0.8246 0.028 Uiso 1 calc . .
H6I2 H -0.3604 1.1082 0.8161 0.028 Uiso 1 calc . .
C7A C 0.3841(3) 0.9144(2) 0.76028(17) 0.0195(8) Uani 1 d . .
C7B C 0.3069(3) 0.85938(19) 0.74873(16) 0.0179(7) Uani 1 d . .
H7B H 0.2791 0.8374 0.7092 0.021 Uiso 1 calc . .
C7C C 0.2699(3) 0.83621(19) 0.79420(17) 0.0178(7) Uani 1 d . .
C7D C 0.3120(3) 0.8694(2) 0.85199(16) 0.0178(7) Uani 1 d . .
C7E C 0.3887(3) 0.9257(2) 0.86493(16) 0.0188(8) Uani 1 d . .
C7F C 0.4237(3) 0.9474(2) 0.81842(17) 0.0201(8) Uani 1 d . .
H7F H 0.4757 0.9857 0.8264 0.024 Uiso 1 calc . .
C7I C 0.4548(3) 1.0312(2) 0.6496(2) 0.0321(10) Uani 1 d . .
H7I1 H 0.4344 0.9934 0.6127 0.048 Uiso 1 calc . .
H7I2 H 0.5184 1.0332 0.6633 0.048 Uiso 1 calc . .
H7I3 H 0.445 1.0815 0.6432 0.048 Uiso 1 calc . .
C7L C 0.3067(3) 1.0047(2) 0.67458(18) 0.0256(9) Uani 1 d . .
H7L1 H 0.2959 1.0535 0.6654 0.038 Uiso 1 calc . .
H7L2 H 0.275 0.9936 0.7058 0.038 Uiso 1 calc . .
H7L3 H 0.2853 0.964 0.6394 0.038 Uiso 1 calc . .
C7M C 0.4258(3) 0.9356(2) 0.71013(18) 0.0228(8) Uani 1 d . .
H7M1 H 0.4048 0.8937 0.6751 0.027 Uiso 1 calc . .
H7M2 H 0.4912 0.9408 0.7209 0.027 Uiso 1 calc . .
C7Z C 0.1841(3) 0.77790(19) 0.77962(17) 0.0196(8) Uani 1 d . .
H7Z1 H 0.1835 0.747 0.8101 0.023 Uiso 1 calc . .
H7Z2 H 0.1815 0.7431 0.7416 0.023 Uiso 1 calc . .
C8A C -0.0050(2) 0.8713(2) 0.71921(15) 0.0184(8) Uani 1 d . .
C8B C -0.0433(2) 0.8895(2) 0.76869(16) 0.0176(7) Uani 1 d . .
H8B H -0.0936 0.9138 0.7658 0.021 Uiso 1 calc . .
C8C C -0.0092(2) 0.87256(19) 0.82215(15) 0.0165(7) Uani 1 d . .
C8D C 0.0636(2) 0.83502(18) 0.82464(15) 0.0159(7) Uani 1 d . .
C8E C 0.1027(3) 0.81581(19) 0.77605(16) 0.0174(7) Uani 1 d . .
C8F C 0.0670(3) 0.8347(2) 0.72367(16) 0.0192(8) Uani 1 d . .
H8F H 0.093 0.822 0.6901 0.023 Uiso 1 calc . .
C8I C 0.0624(4) 1.0116(3) 0.6767(2) 0.0536(17) Uani 1 d . .
H8I1 H 0.0919 0.9898 0.6455 0.08 Uiso 1 calc . .
H8I2 H 0.0915 1.0032 0.7144 0.08 Uiso 1 calc . .
H8I3 H 0.0665 1.0664 0.6786 0.08 Uiso 1 calc . .
C8L C -0.0786(3) 0.9886(3) 0.60736(19) 0.0348(11) Uani 1 d . .
H8L1 H -0.0732 1.0437 0.61 0.052 Uiso 1 calc . .
H8L2 H -0.1417 0.965 0.5997 0.052 Uiso 1 calc . .
H8L3 H -0.0507 0.9666 0.5753 0.052 Uiso 1 calc . .
C8M C -0.0430(3) 0.8890(2) 0.66151(17) 0.0247(9) Uani 1 d . .
H8M1 H -0.1069 0.8655 0.6504 0.03 Uiso 1 calc . .
H8M2 H -0.0124 0.866 0.6308 0.03 Uiso 1 calc . .
C8Z C -0.0504(2) 0.8970(2) 0.87538(16) 0.0191(8) Uani 1 d . .
H8Z1 H -0.0426 0.8614 0.9022 0.023 Uiso 1 calc . .
H8Z2 H -0.115 0.8943 0.8625 0.023 Uiso 1 calc . .
C9A C 0.0001(3) 1.1148(2) 0.91814(17) 0.0234(8) Uani 1 d . .
C9B C -0.0420(3) 1.0399(2) 0.89276(15) 0.0192(8) Uani 1 d . .
H9B H -0.0951 1.0311 0.8642 0.023 Uiso 1 calc . .
C9C C -0.0083(2) 0.9779(2) 0.90821(15) 0.0154(7) Uani 1 d . .
C9D C 0.0688(3) 0.9924(2) 0.95158(15) 0.0159(7) Uani 1 d . .
C9E C 0.1113(3) 1.0672(2) 0.97835(15) 0.0164(7) Uani 1 d . .
C9F C 0.0767(3) 1.1272(2) 0.96040(16) 0.0217(8) Uani 1 d . .
H9F H 0.1062 1.178 0.9775 0.026 Uiso 1 calc . .
C9I C -0.1026(4) 1.2918(3) 0.9057(2) 0.0419(12) Uani 1 d . .
H9I1 H -0.1438 1.3164 0.927 0.063 Uiso 1 calc . .
H9I2 H -0.1312 1.2722 0.8645 0.063 Uiso 1 calc . .
H9I3 H -0.0487 1.3291 0.908 0.063 Uiso 1 calc . .
C9L C -0.0412(4) 1.2530(3) 0.9951(2) 0.0483(14) Uani 1 d . .
H9L1 H 0.017 1.2859 1.0003 0.072 Uiso 1 calc . .
H9L2 H -0.0343 1.2086 1.0125 0.072 Uiso 1 calc . .
H9L3 H -0.0812 1.2817 1.0144 0.072 Uiso 1 calc . .
C9M C -0.0291(4) 1.1817(2) 0.8950(2) 0.0346(10) Uani 1 d . .
H9M1 H 0.0243 1.2156 0.89 0.041 Uiso 1 calc . .
H9M2 H -0.0672 1.1621 0.8557 0.041 Uiso 1 calc . .
C9Z C 0.1967(3) 1.0852(2) 1.02402(15) 0.0185(8) Uani 1 d . .
H9Z1 H 0.1982 1.1336 1.0518 0.022 Uiso 1 calc . .
H9Z2 H 0.1976 1.0442 1.0466 0.022 Uiso 1 calc . .
C10A C 0.3877(3) 1.1689(2) 0.95709(15) 0.0208(8) Uani 1 d . .
C10B C 0.4244(3) 1.1046(2) 0.94007(15) 0.0196(8) Uani 1 d . .
H10J H 0.4742 1.1094 0.9211 0.023 Uiso 1 calc . .
C10C C 0.3905(2) 1.0335(2) 0.94987(16) 0.0197(8) Uani 1 d . .
C10D C 0.3180(2) 1.0290(2) 0.97891(15) 0.0183(8) Uani 1 d . .
C10E C 0.2785(2) 1.0922(2) 0.99577(14) 0.0167(7) Uani 1 d . .
C10F C 0.3144(3) 1.1613(2) 0.98443(15) 0.0186(8) Uani 1 d . .
H10F H 0.2883 1.2047 0.9956 0.022 Uiso 1 calc . .
C10I C 0.5260(5) 1.3686(3) 0.9937(3) 0.070(2) Uani 1 d . .
H10X H 0.5489 1.4051 1.0311 0.105 Uiso 1 calc . .
H10Y H 0.4833 1.3897 0.969 0.105 Uiso 1 calc . .
H10W H 0.5754 1.3591 0.9737 0.105 Uiso 1 calc . .
C10L C 0.5463(4) 1.2561(4) 1.0373(2) 0.0539(16) Uani 1 d . .
H10E H 0.5878 1.2403 1.012 0.081 Uiso 1 calc . .
H10G H 0.5142 1.2111 1.0476 0.081 Uiso 1 calc . .
H10H H 0.5796 1.2914 1.0732 0.081 Uiso 1 calc . .
C10M C 0.4287(3) 1.2450(2) 0.94777(18) 0.0293(10) Uani 1 d . .
H10A H 0.3813 1.2705 0.9312 0.035 Uiso 1 calc . .
H10B H 0.4689 1.2377 0.9193 0.035 Uiso 1 calc . .
C10Z C 0.4304(3) 0.9646(2) 0.92780(17) 0.0233(8) Uani 1 d . .
H10C H 0.4951 0.981 0.9305 0.028 Uiso 1 calc . .
H10D H 0.4222 0.9275 0.9534 0.028 Uiso 1 calc . .
C11A C 0.2140(2) 1.09650(19) 0.81671(14) 0.0143(7) Uani 1 d . .
C11B C 0.1566(3) 1.1458(2) 0.80690(17) 0.0217(8) Uani 1 d . .
H11J H 0.0974 1.1343 0.8132 0.026 Uiso 1 calc . .
C11C C 0.1840(3) 1.2135(2) 0.78757(19) 0.0289(9) Uani 1 d . .
C11D C 0.2701(3) 1.2304(2) 0.77838(17) 0.0261(9) Uani 1 d . .
C11E C 0.3293(3) 1.1811(2) 0.78938(15) 0.0207(8) Uani 1 d . .
C11F C 0.3004(2) 1.1158(2) 0.80840(14) 0.0169(7) Uani 1 d . .
H11F H 0.3412 1.0829 0.8161 0.02 Uiso 1 calc . .
C11H C 0.1843(3) 1.0228(2) 0.83491(15) 0.0178(7) Uani 1 d . .
H11A H 0.1202 1.0157 0.8346 0.027 Uiso 1 calc . .
H11B H 0.2162 1.0245 0.8746 0.027 Uiso 1 calc . .
H11C H 0.1972 0.9802 0.8075 0.027 Uiso 0.82(9) calc . .
C12A C 0.3766(3) 1.6585(2) 0.68704(18) 0.0220(8) Uani 1 d . .
C12B C 0.3567(3) 1.5914(2) 0.64402(16) 0.0217(8) Uani 1 d . .
H12J H 0.3737 1.5919 0.6071 0.026 Uiso 1 calc . .
C12C C 0.3131(3) 1.5250(2) 0.65393(18) 0.0283(9) Uani 1 d . .
H12X H 0.3021 1.4795 0.6246 0.034 Uiso 1 calc A 1
C12E C 0.3085(3) 1.5893(2) 0.75181(16) 0.0222(8) Uani 1 d . .
C12F C 0.3513(3) 1.6564(2) 0.74062(17) 0.0219(8) Uani 1 d . .
H12F H 0.3635 1.7017 0.7702 0.026 Uiso 1 calc . .
C12H C 0.4268(4) 1.7302(3) 0.6756(3) 0.0452(13) Uani 1 d . .
H12A H 0.4408 1.7698 0.7117 0.068 Uiso 1 calc . .
H12B H 0.3902 1.7475 0.6447 0.068 Uiso 1 calc . .
H12C H 0.4821 1.7199 0.6631 0.068 Uiso 1 calc . .
N1H N -0.4595(2) 1.2044(2) 0.50209(16) 0.0305(9) Uani 1 d . .
H1H H -0.4127 1.1893 0.4799 0.037 Uiso 1 calc . .
N2H N -0.4302(2) 1.48056(18) 0.79210(14) 0.0216(7) Uani 1 d . .
H2H H -0.4499 1.4407 0.7551 0.026 Uiso 1 calc . .
N3H N -0.0016(3) 1.5370(2) 0.85160(17) 0.0388(10) Uani 1 d . .
H3H H 0.0264 1.5059 0.8226 0.047 Uiso 1 calc . .
N4H N 0.0494(3) 1.2594(2) 0.55725(16) 0.0356(9) Uani 1 d . .
H4H H -0.0166 1.2441 0.5521 0.043 Uiso 1 calc . .
N7H N 0.4041(2) 1.00915(18) 0.69463(15) 0.0233(7) Uani 1 d . .
H7H H 0.4237 1.0502 0.7309 0.028 Uiso 1 calc . .
N8H N -0.0332(2) 0.9739(2) 0.66400(14) 0.0293(8) Uani 1 d . .
H8H H -0.0623 0.9968 0.6962 0.035 Uiso 1 calc . .
N9H N -0.0785(3) 1.2275(2) 0.93257(16) 0.0341(9) Uani 1 d . .
H9H H -0.1364 1.1932 0.9304 0.041 Uiso 1 calc . .
N10H N 0.4807(3) 1.2952(2) 1.00512(18) 0.0434(12) Uani 1 d . .
H101 H 0.4372 1.3077 1.0309 0.052 Uiso 1 calc . .
O1G O -0.27771(19) 1.53853(14) 0.50008(12) 0.0226(6) Uani 1 d . .
H1G H -0.3028 1.5744 0.513 0.034 Uiso 1 calc . .
O1W O -0.2450(2) 0.80537(18) 0.54441(13) 0.0312(7) Uani 1 d . .
O2G O -0.28424(18) 1.65166(15) 0.59918(11) 0.0193(6) Uani 1 d . .
H2G H -0.2323 1.6763 0.6121 0.029 Uiso 1 calc . .
O2W O -0.1014(2) 1.06007(17) 0.75279(13) 0.0336(7) Uani 1 d . .
O3G O -0.10387(18) 1.69029(14) 0.62899(11) 0.0189(5) Uani 1 d . .
H3G H -0.0928 1.6605 0.6005 0.028 Uiso 1 calc . .
O3W O 0.3432(2) 0.85694(17) 0.55784(14) 0.0360(7) Uani 1 d . .
O4G O -0.10281(18) 1.57327(14) 0.54349(11) 0.0195(6) Uani 1 d . .
H4G H -0.1553 1.5574 0.5251 0.029 Uiso 1 calc . .
O4W O 0.4907(2) 1.35854(16) 0.69534(14) 0.0276(7) Uani 1 d . .
O5G O -0.2430(2) 1.19628(16) 0.73897(14) 0.0307(7) Uani 1 d . .
O5W O -0.2391(2) 1.4233(2) 0.96018(17) 0.0387(9) Uani 1 d . .
O6A O -0.3200(2) 0.82423(15) 0.64742(11) 0.0246(6) Uani 1 d . .
O6B O -0.3844(2) 0.93712(16) 0.64159(12) 0.0267(6) Uani 1 d . .
O6C O -0.2268(2) 0.94899(18) 0.67656(12) 0.0321(7) Uani 1 d . .
O6G O -0.3052(2) 1.04493(15) 0.75946(12) 0.0256(6) Uani 1 d . .
O6W O 0.3720(3) 1.35895(18) 1.07073(15) 0.0427(9) Uani 1 d . .
O7G O 0.27956(19) 0.84786(15) 0.89871(12) 0.0225(6) Uani 1 d . .
H7G H 0.2243 0.8327 0.8891 0.034 Uiso 1 calc . .
O7W O 0.7687(3) 0.9185(2) 0.47802(16) 0.0448(9) Uani 1 d . .
O8G O 0.09899(19) 0.81503(14) 0.87628(11) 0.0203(6) Uani 1 d . .
H8G H 0.09 0.8456 0.9051 0.03 Uiso 1 calc . .
O8W O 0.7772(3) 0.3229(3) 0.04520(15) 0.0616(12) Uani 1 d . .
O9G O 0.10199(19) 0.93090(14) 0.96638(12) 0.0213(6) Uani 1 d . .
H9G H 0.157 0.9436 0.9791 0.032 Uiso 1 calc . .
O9W O 0.3655(3) 0.4765(2) 0.01819(19) 0.0558(10) Uani 1 d . .
O10G O 0.2819(2) 0.96216(16) 0.99315(13) 0.0277(7) Uani 1 d . .
0G21 H 0.2975 0.9252 0.9728 0.041 Uiso 1 calc . .
O10W O 0.3349(3) 0.6944(2) 0.11753(18) 0.0593(11) Uani 1 d . .
O11G O 0.3039(2) 1.29189(17) 0.75713(15) 0.0170(7) Uani 0.8 d B 1
O12G O 0.2385(2) 1.45793(17) 0.71587(15) 0.0195(7) Uani 0.8 d B 1
C12D C 0.2849(4) 1.5242(3) 0.7065(2) 0.0166(10) Uani 0.8 d B 1
C12I C 0.2902(4) 1.3992(3) 0.7170(3) 0.0208(13) Uani 0.8 d B 1
H12D H 0.3508 1.4205 0.7399 0.025 Uiso 0.8 calc B 1
H12E H 0.295 1.3755 0.6766 0.025 Uiso 0.8 calc B 1
C11I C 0.2434(3) 1.3414(3) 0.7452(2) 0.0214(10) Uani 0.8 d B 1
H11D H 0.2275 1.3668 0.782 0.026 Uiso 0.8 calc B 1
H11E H 0.1883 1.3125 0.7184 0.026 Uiso 0.8 calc B 1
C12X C 0.308(2) 1.3884(18) 0.7038(13) 0.027(8) Uiso 0.2 d B 2
H12G H 0.3615 1.4016 0.6869 0.033 Uiso 0.2 calc B 2
H12H H 0.2567 1.3685 0.671 0.033 Uiso 0.2 calc B 2
O12X O 0.2925(11) 1.4536(9) 0.7394(7) 0.026(3) Uiso 0.2 d B 2
C12Y C 0.3155(18) 1.5162(14) 0.7180(11) 0.021(6) Uiso 0.2 d B 2
C11X C 0.322(2) 1.323(2) 0.7417(15) 0.057(8) Uiso 0.2 d B 2
H11G H 0.3356 1.2773 0.7169 0.068 Uiso 0.2 calc B 2
H11H H 0.3721 1.3424 0.7756 0.068 Uiso 0.2 calc B 2
O11X O 0.247(2) 1.3065(17) 0.7596(12) 0.074(7) Uiso 0.2 d B 2
O11W O 0.6890(4) 0.8122(2) 0.38077(17) 0.0737(16) Uani 1 d . .
O12W O 0.3139(5) 0.9161(2) 0.3793(2) 0.0534(14) Uani 0.8 d C 1
O12Y O 0.3648(15) 0.9349(12) 0.4036(10) 0.048(5) Uiso 0.2 d D 2
O13W O 0.6737(3) 0.5875(3) 0.0999(2) 0.0699(13) Uani 1 d . .
O14W O 0.8552(4) 0.6485(3) 0.1044(2) 0.0767(14) Uani 1 d . .
O15W O 0.9275(3) 0.5805(3) 0.1990(2) 0.0457(12) Uani 0.75 d E 1
O22W O 0.0811(12) 1.4416(10) 0.7520(7) 0.057(4) Uiso 0.25 d F 2
O16W O 0.1264(3) 0.4228(3) 0.0079(2) 0.0656(12) Uani 1 d . .
O18W O 0.9169(4) 1.0183(5) 0.4733(3) 0.068(2) Uani 0.65 d . .
S5A S -0.06273(9) 1.24396(7) 0.71689(7) 0.0283(3) Uani 0.8 d G 1
O5A O 0.0153(3) 1.2962(3) 0.7096(3) 0.0527(15) Uani 0.8 d G 1
O5B O -0.0523(3) 1.2232(3) 0.7723(2) 0.0401(13) Uani 0.8 d G 1
O5C O -0.0883(3) 1.1767(2) 0.6689(2) 0.0456(12) Uani 0.8 d G 1
S14A S -0.4428(5) 1.2964(4) 0.7194(3) 0.0514(17) Uiso 0.2 d H 2
O14C O -0.518(6) 1.325(5) 0.704(4) 0.29(4) Uiso 0.2 d H 2
O14A O -0.4905(17) 1.2281(14) 0.6760(11) 0.072(6) Uiso 0.2 d H 2
O14B O -0.4373(17) 1.2905(14) 0.7787(11) 0.068(6) Uiso 0.2 d H 2
S6A S -0.31438(7) 0.90477(5) 0.67190(4) 0.0178(2) Uani 1 d . .
S11A S 0.44249(6) 1.19949(5) 0.77872(4) 0.0135(2) Uani 0.9 d I 1
O11A O 0.47939(19) 1.13156(15) 0.78792(13) 0.0174(6) Uani 0.9 d I 1
O11B O 0.4890(2) 1.26737(16) 0.82162(13) 0.0206(6) Uani 0.9 d I 1
O11C O 0.4392(2) 1.20990(17) 0.71850(12) 0.0202(6) Uani 0.9 d I 1
S15A S 0.0592(8) 1.2510(7) 0.7755(5) 0.036(3) Uiso 0.1 d J 2
O15A O 0.024(3) 1.2724(19) 0.7225(9) 0.09(2) Uiso 0.1 d J 2
O15B O -0.0313(14) 1.2092(17) 0.7805(16) 0.033(12) Uiso 0.1 d J 2
O15C O 0.065(2) 1.3269(12) 0.8216(12) 0.054(10) Uiso 0.1 d J 2
S12A S 0.28257(11) 1.58392(9) 0.82276(5) 0.0226(3) Uani 0.9 d B 1
O12A O 0.1894(3) 1.5512(2) 0.81518(18) 0.0326(9) Uani 0.9 d B 1
O12B O 0.3004(3) 1.6627(2) 0.85458(14) 0.0334(8) Uani 0.9 d B 1
O12C O 0.3420(3) 1.5381(3) 0.84575(17) 0.0440(10) Uani 0.9 d B 1
S13A S 0.3156(8) 1.6050(6) 0.8264(5) 0.013(3) Uiso 0.1 d B 2
O13C O 0.3861(17) 1.5672(12) 0.8582(10) 0.003(5) Uiso 0.1 d B 2
O13B O 0.3314(19) 1.6878(17) 0.8505(12) 0.012(7) Uiso 0.1 d B 2
O13A O 0.218(3) 1.543(2) 0.8263(17) 0.020(9) Uiso 0.1 d B 2
Cl1A Cl 0.34856(9) 1.33249(6) 0.56751(5) 0.0225(2) Uani 0.85 d K 1
Cl1B Cl 0.3045(13) 1.3278(10) 0.5555(8) 0.091(5) Uiso 0.15 d L 2
Cl2A Cl 0.18223(10) 1.30639(10) 1.08464(7) 0.0279(3) Uani 0.8 d M 1
Cl2B Cl 0.1864(8) 1.2868(6) 1.0964(5) 0.060(4) Uiso 0.2 d N 2
Cl3A Cl 0.27644(12) 0.81983(8) 1.05094(6) 0.0370(4) Uani 0.75 d O 1
Cl3B Cl 0.3476(6) 0.8293(5) 1.0675(4) 0.082(2) Uiso 0.25 d P 2
Cl4A Cl 0.17200(12) 0.79224(11) 0.59116(7) 0.0524(5) Uani 0.8 d Q 1
Cl4B Cl 0.1459(9) 0.8355(7) 0.5804(5) 0.090(3) Uiso 0.2 d R 2
O19W O 0.3368(6) 0.9732(4) 0.5047(3) 0.077(2) Uani 0.7 d . .
O20W O -0.0924(9) 1.0695(8) 0.4585(6) 0.072(3) Uiso 0.4 d . .
O17W O -0.1335(4) 1.2102(4) 0.5600(3) 0.0459(15) Uani 0.6 d S 1
O17Y O -0.1035(10) 1.1626(8) 0.5148(6) 0.025(3) Uiso 0.2 d T 2
O17X O -0.2209(14) 1.1661(12) 0.5901(9) 0.054(5) Uiso 0.2 d U 3
O23W O 0.2403(16) 0.5899(13) 0.0151(10) 0.169(9) Uiso 0.5 d . .
O24W O 0.7348(7) 1.0640(6) 0.5169(4) 0.053(2) Uiso 0.4 d . .
O25W O 0.3569(9) 0.7513(8) 1.1020(6) 0.023(3) Uiso 0.2 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1208 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1456 0.155 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C1B C1A C1F 119.4(3) . .
C1B C1A C1M 121.2(3) . .
C1F C1A C1M 119.4(3) . .
C1A C1B C1C 120.8(3) . .
C1B C1C C1D 118.5(3) . .
C1B C1C C4Z 119.9(3) . .
C1D C1C C4Z 121.7(3) . .
O1G C1D C1E 123.2(3) . .
O1G C1D C1C 114.9(3) . .
C1E C1D C1C 121.9(3) . .
C1F C1E C1D 117.4(3) . .
C1F C1E C1Z 118.7(4) . .
C1D C1E C1Z 123.8(3) . .
C1E C1F C1A 122.0(4) . .
C1A C1M N1H 111.5(3) . .
C2E C1Z C1E 111.4(3) . .
C2F C2A C2B 118.6(3) . .
C2F C2A C2M 120.6(3) . .
C2B C2A C2M 120.8(3) . .
C2C C2B C2A 121.8(3) . .
C2B C2C C2D 118.3(3) . .
C2B C2C C2Z 119.9(3) . .
C2D C2C C2Z 121.8(3) . .
O2G C2D C2C 122.5(3) . .
O2G C2D C2E 116.4(3) . .
C2C C2D C2E 121.2(3) . .
C2F C2E C2D 119.1(3) . .
C2F C2E C1Z 121.1(3) . .
C2D C2E C1Z 119.8(3) . .
C2E C2F C2A 121.1(3) . .
C2A C2M N2H 113.1(3) . .
C3E C2Z C2C 111.6(3) . .
C3F C3A C3B 119.5(3) . .
C3F C3A C3M 118.6(3) . .
C3B C3A C3M 121.8(4) . .
C3A C3B C3C 121.0(4) . .
C3D C3C C3B 118.0(3) . .
C3D C3C C3Z 122.4(3) . .
C3B C3C C3Z 119.6(4) . .
O3G C3D C3E 116.8(3) . .
O3G C3D C3C 121.2(3) . .
C3E C3D C3C 122.0(3) . .
C3D C3E C3F 118.5(3) . .
C3D C3E C2Z 122.2(3) . .
C3F C3E C2Z 119.2(3) . .
C3A C3F C3E 120.9(4) . .
N3H C3M C3A 113.4(3) . .
C4E C3Z C3C 113.5(3) . .
C4B C4A C4F 118.7(4) . .
C4B C4A C4M 124.5(4) . .
C4F C4A C4M 116.8(4) . .
C4A C4B C4C 121.2(4) . .
C4D C4C C4B 118.0(3) . .
C4D C4C C4Z 122.3(3) . .
C4B C4C C4Z 119.7(3) . .
O4G C4D C4C 121.5(3) . .
O4G C4D C4E 116.5(3) . .
C4C C4D C4E 122.0(3) . .
C4F C4E C4D 117.8(3) . .
C4F C4E C3Z 120.7(3) . .
C4D C4E C3Z 121.5(3) . .
C4E C4F C4A 122.3(4) . .
N4H C4M C4A 116.8(4) . .
C1C C4Z C4C 111.8(3) . .
C5B C5A C5F 118.3(3) . .
C5B C5A C5H 121.3(3) . .
C5F C5A C5H 120.4(3) . .
C5A C5B C5C 121.4(4) . .
C5B C5C C5D 119.7(4) . .
C5B C5C S14A 100.4(3) . .
C5D C5C S14A 139.7(4) . .
O5G C5D C5E 116.3(4) . .
O5G C5D C5C 124.8(4) . .
C5E C5D C5C 118.9(3) . .
C5F C5E C5D 120.3(4) . .
C5F C5E S5A 118.5(3) . .
C5D C5E S5A 121.2(3) . .
C5E C5F C5A 121.4(4) . .
O5G C5I C6I 108.7(3) . .
C6F C6A C6B 117.7(3) . .
C6F C6A C6H 120.9(4) . .
C6B C6A C6H 121.3(4) . .
C6C C6B C6A 121.5(3) . .
C6B C6C C6D 120.1(3) . .
C6B C6C S6A 119.9(3) . .
C6D C6C S6A 119.9(3) . .
O6G C6D C6E 124.0(3) . .
O6G C6D C6C 117.2(3) . .
C6E C6D C6C 118.9(3) . .
C6F C6E C6D 119.4(3) . .
C6E C6F C6A 122.1(3) . .
O6G C6I C5I 110.3(3) . .
C7B C7A C7F 119.1(4) . .
C7B C7A C7M 120.0(3) . .
C7F C7A C7M 120.8(3) . .
C7C C7B C7A 121.0(3) . .
C7B C7C C7D 118.5(3) . .
C7B C7C C7Z 119.3(3) . .
C7D C7C C7Z 122.2(3) . .
O7G C7D C7C 121.2(3) . .
O7G C7D C7E 117.1(3) . .
C7C C7D C7E 121.7(3) . .
C7F C7E C7D 118.2(3) . .
C7F C7E C10Z 120.6(3) . .
C7D C7E C10Z 121.1(4) . .
C7E C7F C7A 121.4(4) . .
C7A C7M N7H 113.3(3) . .
C7C C7Z C8E 111.7(3) . .
C8F C8A C8B 118.7(3) . .
C8F C8A C8M 120.3(3) . .
C8B C8A C8M 120.9(4) . .
C8C C8B C8A 121.4(4) . .
C8B C8C C8D 118.0(3) . .
C8B C8C C8Z 119.3(3) . .
C8D C8C C8Z 122.7(3) . .
O8G C8D C8E 117.5(3) . .
O8G C8D C8C 120.6(3) . .
C8E C8D C8C 121.9(3) . .
C8D C8E C8F 118.1(4) . .
C8D C8E C7Z 121.7(3) . .
C8F C8E C7Z 120.2(3) . .
C8A C8F C8E 121.9(3) . .
C8A C8M N8H 112.3(3) . .
C8C C8Z C9C 111.7(3) . .
C9F C9A C9B 118.8(4) . .
C9F C9A C9M 119.4(4) . .
C9B C9A C9M 121.3(4) . .
C9C C9B C9A 121.6(4) . .
C9B C9C C9D 118.1(3) . .
C9B C9C C8Z 120.4(3) . .
C9D C9C C8Z 121.4(3) . .
O9G C9D C9E 121.1(3) . .
O9G C9D C9C 117.8(3) . .
C9E C9D C9C 121.1(3) . .
C9F C9E C9D 118.7(3) . .
C9F C9E C9Z 118.6(3) . .
C9D C9E C9Z 122.6(3) . .
C9E C9F C9A 121.6(3) . .
N9H C9M C9A 114.9(4) . .
C10E C9Z C9E 111.6(3) . .
C10F C10A C10B 118.7(3) . .
C10F C10A C10M 120.9(4) . .
C10B C10A C10M 120.3(4) . .
C10C C10B C10A 122.2(4) . .
C10B C10C C10D 117.2(4) . .
C10B C10C C10Z 119.9(4) . .
C10D C10C C10Z 122.9(3) . .
O10G C10D C10E 116.0(3) . .
O10G C10D C10C 121.9(4) . .
C10E C10D C10C 122.1(3) . .
C10F C10E C10D 118.2(3) . .
C10F C10E C9Z 120.3(3) . .
C10D C10E C9Z 121.4(3) . .
C10E C10F C10A 121.5(4) . .
C10A C10M N10H 110.8(3) . .
C7E C10Z C10C 112.7(3) . .
C11B C11A C11F 118.1(3) . .
C11B C11A C11H 121.6(3) . .
C11F C11A C11H 120.4(3) . .
C11A C11B C11C 121.2(4) . .
C11D C11C C11B 119.5(4) . .
C11D C11C S15A 141.6(4) . .
C11B C11C S15A 98.6(4) . .
O11G C11D C11C 125.4(4) . .
O11G C11D C11E 115.1(4) . .
C11C C11D C11E 119.5(4) . .
C11C C11D O11X 88.5(12) . .
C11E C11D O11X 152.0(12) . .
C11F C11E C11D 119.5(4) . .
C11F C11E S11A 118.4(3) . .
C11D C11E S11A 122.1(3) . .
C11E C11F C11A 122.2(4) . .
C12F C12A C12B 118.4(4) . .
C12F C12A C12H 121.4(4) . .
C12B C12A C12H 120.3(4) . .
C12C C12B C12A 121.3(4) . .
C12B C12C C12D 119.9(4) . .
C12B C12C C12Y 118.5(10) . .
C12F C12E C12D 118.9(4) . .
C12F C12E C12Y 120.6(11) . .
C12F C12E S13A 105.8(5) . .
C12Y C12E S13A 121.8(11) . .
C12F C12E S12A 121.7(3) . .
C12D C12E S12A 119.4(3) . .
C12A C12F C12E 121.1(3) . .
C1I N1H C1L 110.8(4) . .
C1I N1H C1M 112.7(3) . .
C1L N1H C1M 110.3(4) . .
C2L N2H C2I 109.9(3) . .
C2L N2H C2M 111.8(3) . .
C2I N2H C2M 110.2(3) . .
C3I N3H C3M 113.4(4) . .
C3I N3H C3L 110.2(4) . .
C3M N3H C3L 110.1(3) . .
C4M N4H C4L 114.4(5) . .
C4M N4H C4I 111.2(4) . .
C4L N4H C4I 111.5(4) . .
C7I N7H C7L 110.7(3) . .
C7I N7H C7M 110.6(3) . .
C7L N7H C7M 112.5(3) . .
C8I N8H C8L 109.6(3) . .
C8I N8H C8M 111.4(4) . .
C8L N8H C8M 110.4(3) . .
C9L N9H C9M 118.5(4) . .
C9L N9H C9I 111.6(4) . .
C9M N9H C9I 110.0(4) . .
C10I N10H C10L 111.3(5) . .
C10I N10H C10M 109.5(4) . .
C10L N10H C10M 112.8(4) . .
O14C O4W S14A 46(8) 1_655 1_655
C5D O5G C5I 114.8(3) . .
C6D O6G C6I 116.2(3) . .
C11D O11G C11I 115.1(4) . .
C12D O12G C12I 112.8(4) . .
O12G C12D C12C 120.0(4) . .
O12G C12D C12E 119.8(4) . .
C12C C12D C12E 120.0(4) . .
O12G C12I C11I 106.8(5) . .
O11G C11I C12I 106.3(4) . .
O12X C12X C11X 110(2) . .
C12Y O12X C12X 111(2) . .
O12X C12Y C12E 118(2) . .
O12X C12Y C12C 130.1(19) . .
C12E C12Y C12C 107.2(15) . .
O11X C11X C12X 105(3) . .
C11X O11X C11D 94(3) . .
O5B S5A O5C 111.4(3) . .
O5B S5A O5A 113.2(3) . .
O5C S5A O5A 111.9(3) . .
O5B S5A C5E 108.8(3) . .
O5C S5A C5E 105.2(2) . .
O5A S5A C5E 105.8(2) . .
O14C S14A O14B 107(4) . .
O14C S14A O14A 84(4) . .
O14B S14A O14A 115.4(15) . .
O14C S14A O4W 21(4) . 1_455
O14B S14A O4W 116.4(11) . 1_455
O14A S14A O4W 96.0(11) . 1_455
O14C S14A C5C 143(4) . .
O14B S14A C5C 101.8(11) . .
O14A S14A C5C 104.4(11) . .
O4W S14A C5C 122.8(4) 1_455 .
O4W O14C S14A 113(10) 1_455 .
O6C S6A O6A 112.69(19) . .
O6C S6A O6B 112.40(19) . .
O6A S6A O6B 112.53(17) . .
O6C S6A C6C 106.05(17) . .
O6A S6A C6C 105.75(16) . .
O6B S6A C6C 106.79(17) . .
O11B S11A O11C 112.19(17) . .
O11B S11A O11A 111.84(17) . .
O11C S11A O11A 111.66(17) . .
O11B S11A C11E 107.98(18) . .
O11C S11A C11E 106.94(17) . .
O11A S11A C11E 105.83(17) . .
O15A S15A O15B 92.6 . .
O15A S15A O15C 100.9 . .
O15B S15A O15C 99.5 . .
O15A S15A C11C 122.0(17) . .
O15B S15A C11C 128.0(15) . .
O15C S15A C11C 109.1(14) . .
O12C S12A O12A 114.1(3) . .
O12C S12A O12B 113.9(3) . .
O12A S12A O12B 110.8(3) . .
O12C S12A C12E 104.3(2) . .
O12A S12A C12E 108.5(2) . .
O12B S12A C12E 104.4(2) . .
O13B S13A O13C 110.9(16) . .
O13B S13A C12E 109.3(12) . .
O13C S13A C12E 114.2(11) . .
O13B S13A O13A 123.9(19) . .
O13C S13A O13A 101.0(16) . .
C12E S13A O13A 97.0(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C1B 1.387(5) .
C1A C1F 1.392(5) .
C1A C1M 1.500(5) .
C1B C1C 1.390(5) .
C1C C1D 1.410(5) .
C1C C4Z 1.519(5) .
C1D O1G 1.379(4) .
C1D C1E 1.396(6) .
C1E C1F 1.391(5) .
C1E C1Z 1.519(5) .
C1I N1H 1.490(7) .
C1L N1H 1.500(6) .
C1M N1H 1.510(5) .
C1Z C2E 1.516(5) .
C2A C2F 1.398(5) .
C2A C2B 1.399(5) .
C2A C2M 1.506(5) .
C2B C2C 1.392(5) .
C2C C2D 1.396(5) .
C2C C2Z 1.522(5) .
C2D O2G 1.365(5) .
C2D C2E 1.403(5) .
C2E C2F 1.388(6) .
C2I N2H 1.503(5) .
C2L N2H 1.487(6) .
C2M N2H 1.522(5) .
C2Z C3E 1.516(5) .
C3A C3F 1.383(6) .
C3A C3B 1.395(5) .
C3A C3M 1.512(5) .
C3B C3C 1.396(5) .
C3C C3D 1.393(6) .
C3C C3Z 1.527(5) .
C3D O3G 1.386(4) .
C3D C3E 1.392(5) .
C3E C3F 1.393(5) .
C3I N3H 1.481(6) .
C3L N3H 1.513(6) .
C3M N3H 1.495(5) .
C3Z C4E 1.523(5) .
C4A C4B 1.388(6) .
C4A C4F 1.389(6) .
C4A C4M 1.511(6) .
C4B C4C 1.396(5) .
C4C C4D 1.394(5) .
C4C C4Z 1.519(5) .
C4D O4G 1.378(4) .
C4D C4E 1.398(5) .
C4E C4F 1.374(6) .
C4I N4H 1.490(6) .
C4L N4H 1.469(6) .
C4M N4H 1.466(6) .
C5A C5B 1.381(5) .
C5A C5F 1.383(5) .
C5A C5H 1.503(5) .
C5B C5C 1.394(5) .
C5C C5D 1.395(6) .
C5C S14A 2.136(9) .
C5D O5G 1.379(5) .
C5D C5E 1.394(6) .
C5E C5F 1.382(5) .
C5E S5A 1.792(4) .
C5I O5G 1.422(5) .
C5I C6I 1.506(6) .
C6A C6F 1.389(5) .
C6A C6B 1.394(5) .
C6A C6H 1.505(6) .
C6B C6C 1.375(5) .
C6C C6D 1.408(5) .
C6C S6A 1.775(4) .
C6D O6G 1.373(4) .
C6D C6E 1.397(5) .
C6E C6F 1.385(5) .
C6I O6G 1.417(5) .
C7A C7B 1.393(5) .
C7A C7F 1.395(5) .
C7A C7M 1.514(5) .
C7B C7C 1.393(5) .
C7C C7D 1.397(5) .
C7C C7Z 1.520(5) .
C7D O7G 1.374(5) .
C7D C7E 1.400(5) .
C7E C7F 1.390(6) .
C7E C10Z 1.517(5) .
C7I N7H 1.492(5) .
C7L N7H 1.493(5) .
C7M N7H 1.516(5) .
C7Z C8E 1.520(6) .
C8A C8F 1.379(6) .
C8A C8B 1.399(5) .
C8A C8M 1.506(5) .
C8B C8C 1.394(5) .
C8C C8D 1.398(6) .
C8C C8Z 1.521(5) .
C8D O8G 1.388(4) .
C8D C8E 1.392(5) .
C8E C8F 1.396(5) .
C8I N8H 1.495(6) .
C8L N8H 1.497(5) .
C8M N8H 1.514(5) .
C8Z C9C 1.523(5) .
C9A C9F 1.386(6) .
C9A C9B 1.395(5) .
C9A C9M 1.517(6) .
C9B C9C 1.391(5) .
C9C C9D 1.403(5) .
C9D O9G 1.373(4) .
C9D C9E 1.402(5) .
C9E C9F 1.385(6) .
C9E C9Z 1.521(5) .
C9I N9H 1.491(5) .
C9L N9H 1.459(6) .
C9M N9H 1.482(6) .
C9Z C10E 1.520(5) .
C10A C10F 1.392(6) .
C10A C10B 1.393(6) .
C10A C10M 1.500(5) .
C10B C10C 1.391(5) .
C10C C10D 1.403(6) .
C10C C10Z 1.519(6) .
C10D O10G 1.377(4) .
C10D C10E 1.401(5) .
C10E C10F 1.384(5) .
C10I N10H 1.499(6) .
C10L N10H 1.510(8) .
C10M N10H 1.517(6) .
C11A C11B 1.376(5) .
C11A C11F 1.385(5) .
C11A C11H 1.506(5) .
C11B C11C 1.415(6) .
C11C C11D 1.381(6) .
C11C S15A 2.137(13) .
C11D O11G 1.371(5) .
C11D C11E 1.401(6) .
C11D O11X 1.60(3) .
C11E C11F 1.379(5) .
C11E S11A 1.799(4) .
C12A C12F 1.386(6) .
C12A C12B 1.395(6) .
C12A C12H 1.503(6) .
C12B C12C 1.367(6) .
C12C C12D 1.379(7) .
C12C C12Y 1.54(3) .
C12E C12F 1.386(6) .
C12E C12D 1.399(6) .
C12E C12Y 1.45(3) .
C12E S13A 1.713(11) .
C12E S12A 1.797(4) .
O4W O14C 0.68(9) 1_655
O4W S14A 1.747(9) 1_655
O5W O23W 0.67(2) 2_576
O6A S6A 1.454(3) .
O6B S6A 1.460(3) .
O6C S6A 1.445(3) .
O10W O25W 1.179(14) 1_554
O11G C11I 1.422(6) .
O12G C12D 1.378(6) .
O12G C12I 1.425(7) .
C12I C11I 1.498(7) .
C12X O12X 1.40(3) .
C12X C11X 1.63(5) .
O12X C12Y 1.35(3) .
C11X O11X 1.32(4) .
O18W O20W 1.070(14) 1_655
S5A O5B 1.418(5) .
S5A O5C 1.463(5) .
S5A O5A 1.473(4) .
S14A O14C 1.37(10) .
S14A O14B 1.41(2) .
S14A O14A 1.47(3) .
S14A O4W 1.746(9) 1_455
O14C O4W 0.68(9) 1_455
S11A O11B 1.454(3) .
S11A O11C 1.461(3) .
S11A O11A 1.469(3) .
S15A O15A 1.4278 .
S15A O15B 1.5223 .
S15A O15C 1.5719 .
S12A O12C 1.438(4) .
S12A O12A 1.446(5) .
S12A O12B 1.453(4) .
S13A O13B 1.47(3) .
S13A O13C 1.54(3) .
S13A O13A 1.75(4) .
O19W O24W 1.192(12) 2_676
O20W O18W 1.070(14) 1_455
O23W O5W 0.67(2) 2_576
O24W O19W 1.191(12) 2_676
O25W O10W 1.179(14) 1_556
