#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:10:16 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349874.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_4349874
loop_
_publ_author_name
'Bai, Dongjie'
'Wang, Yao'
'He, Minghui'
'Gao, Xiaoxia'
'He, Yabing'
_publ_section_title
;
 Structural diversities and gas adsorption properties of a family of
 rod-packing lanthanide--organic frameworks based on
 cyclotriphosphazene-functionalized hexacarboxylate derivatives
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2227
_journal_paper_doi               10.1039/C8QI00575C
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C48 H36 Br6 Ho2 N5 O22 P3'
_chemical_formula_weight         1937.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.840(3)
_cell_angle_beta                 106.771(3)
_cell_angle_gamma                109.139(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3748(9)
_cell_length_b                   17.8829(11)
_cell_length_c                   18.3320(12)
_cell_measurement_reflns_used    100728
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      1
_cell_volume                     3353.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.845
_diffrn_reflns_theta_min         1.270
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.061
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         7.278
_refine_diff_density_min         -4.558
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         15737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2100P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2618
_refine_ls_wR_factor_ref         0.2838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11832
_reflns_number_total             15737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi00575c2.cif
_cod_data_source_block           ZJNU-65
_cod_database_code               4349874
_shelx_shelxl_version_number     2014/7
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ho1 Ho 2.05403(4) 0.02701(3) 0.64887(3) 0.02060(14) Uani 1 1 d . .
Ho2 Ho 1.40870(4) 0.01781(3) 0.89352(3) 0.02060(14) Uani 1 1 d . .
Br1 Br 1.56063(12) 0.20973(7) 0.54391(9) 0.0487(4) Uani 1 1 d . .
Br2 Br 2.18855(12) 0.61653(8) 0.76956(10) 0.0467(4) Uani 1 1 d . .
Br3 Br 2.08893(15) 0.66208(13) 1.08483(12) 0.0683(5) Uani 1 1 d . .
Br4 Br 1.73636(17) 0.44277(10) 1.04107(8) 0.0721(6) Uani 1 1 d . .
Br5 Br 1.5074(2) 0.69470(16) 0.61336(10) 0.0929(8) Uani 1 1 d . .
Br6 Br 1.34013(13) 0.44650(8) 0.77723(8) 0.0476(4) Uani 1 1 d . .
P1 P 1.7964(2) 0.48632(15) 0.69334(15) 0.02060(14) Uani 1 1 d . .
P2 P 1.7763(3) 0.52202(15) 0.84341(15) 0.02060(14) Uani 1 1 d . .
P3 P 1.6155(3) 0.53551(15) 0.71345(15) 0.02060(14) Uani 1 1 d . .
O1 O 1.7560(6) 0.3886(4) 0.6367(4) 0.02060(14) Uani 1 1 d . .
O1W O 1.9776(13) 0.0200(8) 0.7516(8) 0.071(4) Uani 1 1 d . .
O2W O 2.1552(7) -0.0321(5) 0.5690(5) 0.0333(18) Uani 1 1 d . .
O2 O 1.8898(8) 0.0733(4) 0.6126(5) 0.0350(19) Uani 1 1 d . .
O3 O 2.0624(8) 0.1720(5) 0.7200(5) 0.0351(19) Uani 1 1 d . .
O4 O 1.9067(8) 0.5321(5) 0.6681(5) 0.0319(7) Uani 1 1 d . .
O5 O 2.0660(7) 0.9111(4) 0.6780(4) 0.02060(14) Uani 1 1 d . .
O6 O 2.2494(6) 0.9284(4) 0.7644(4) 0.02060(14) Uani 1 1 d . .
O7 O 1.8665(7) 0.6046(5) 0.9272(4) 0.0301(17) Uani 1 1 d . .
O8 O 2.2565(8) 0.9311(5) 0.9197(5) 0.040(2) Uani 1 1 d . .
O9 O 2.3830(8) 0.9220(6) 1.0271(5) 0.042(2) Uani 1 1 d . .
O10 O 1.7535(6) 0.4583(4) 0.8875(4) 0.02060(14) Uani 1 1 d . .
O11 O 1.2579(8) 0.1087(5) 0.7418(5) 0.0319(7) Uani 1 1 d . .
O12 O 1.3511(7) 0.1206(4) 0.8702(4) 0.02060(14) Uani 1 1 d . .
O13 O 1.6478(6) 0.6322(4) 0.7240(4) 0.02060(14) Uani 1 1 d . .
O14 O 1.5629(9) 0.8959(5) 0.9806(5) 0.042(2) Uani 1 1 d . .
O15 O 1.4481(8) 0.8990(5) 0.8627(5) 0.0345(18) Uani 1 1 d . .
O16 O 1.4669(7) 0.4943(5) 0.6634(5) 0.0319(7) Uani 1 1 d . .
O17 O 1.1251(7) 0.0922(5) 0.4568(5) 0.038(2) Uani 1 1 d . .
O18 O 1.1008(8) 0.1065(5) 0.5743(5) 0.0319(7) Uani 1 1 d . .
O19 O 1.5010(10) 0.0488(5) 0.8047(6) 0.047(2) Uani 1 1 d . .
O20 O 2.1865(10) -0.1768(6) 0.5623(6) 0.045(2) Uani 1 1 d . .
N1 N 1.8506(8) 0.5051(5) 0.7896(6) 0.0269(19) Uani 1 1 d . .
N2 N 1.6496(9) 0.5256(5) 0.7990(5) 0.0253(19) Uani 1 1 d . .
N3 N 1.6794(8) 0.5027(5) 0.6570(5) 0.02060(14) Uani 1 1 d . .
N4 N 1.5313(15) 0.0400(10) 0.6893(8) 0.096(7) Uani 1 1 d . .
N5 N 2.0769(12) -0.3234(7) 0.5098(6) 0.046(3) Uani 1 1 d . .
C1 C 1.8118(10) 0.3347(6) 0.6515(6) 0.02060(14) Uani 1 1 d . .
C2 C 1.7334(11) 0.2478(7) 0.6077(7) 0.030(2) Uani 1 1 d . .
C3 C 1.7816(9) 0.1890(6) 0.6123(6) 0.02060(14) Uani 1 1 d . .
H3A H 1.7295 0.1301 0.5813 0.025 Uiso 1 1 calc R U
C4 C 1.9066(10) 0.2166(6) 0.6624(6) 0.023(2) Uani 1 1 d . .
C5 C 1.9851(11) 0.3049(6) 0.7087(7) 0.029(2) Uani 1 1 d . .
H5A H 2.0682 0.3240 0.7447 0.034 Uiso 1 1 calc R U
C6 C 1.9381(9) 0.3630(6) 0.7006(6) 0.02060(14) Uani 1 1 d . .
H6A H 1.9913 0.4220 0.7283 0.025 Uiso 1 1 calc R U
C7 C 1.9560(11) 0.1513(6) 0.6662(6) 0.026(2) Uani 1 1 d . .
C8 C 1.9612(10) 0.6204(6) 0.6842(6) 0.02060(14) Uani 1 1 d . .
C9 C 2.0884(10) 0.6686(7) 0.7271(7) 0.023(2) Uani 1 1 d . .
C10 C 2.1465(9) 0.7540(6) 0.7392(6) 0.0203(19) Uani 1 1 d . .
H10A H 2.2331 0.7863 0.7694 0.024 Uiso 1 1 calc R U
C11 C 2.0728(10) 0.7913(6) 0.7052(6) 0.02060(14) Uani 1 1 d . .
C12 C 1.9437(10) 0.7423(7) 0.6620(6) 0.025(2) Uani 1 1 d . .
H12A H 1.8945 0.7672 0.6401 0.030 Uiso 1 1 calc R U
C13 C 1.8873(11) 0.6572(7) 0.6509(7) 0.0319(7) Uani 1 1 d . .
H13A H 1.8006 0.6247 0.6214 0.038 Uiso 1 1 calc R U
C14 C 2.1360(10) 0.8858(6) 0.7175(6) 0.021(2) Uani 1 1 d . .
C15 C 1.9646(10) 0.6778(6) 0.9367(6) 0.023(2) Uani 1 1 d . .
C16 C 2.0785(11) 0.7135(7) 1.0058(7) 0.030(2) Uani 1 1 d . .
C17 C 2.1806(11) 0.7836(8) 1.0182(8) 0.037(3) Uani 1 1 d . .
H17A H 2.2576 0.8051 1.0630 0.044 Uiso 1 1 calc R U
C18 C 2.1659(10) 0.8215(7) 0.9623(6) 0.025(2) Uani 1 1 d . .
C19 C 2.0509(10) 0.7896(7) 0.8944(7) 0.031(2) Uani 1 1 d . .
H19A H 2.0421 0.8164 0.8576 0.037 Uiso 1 1 calc R U
C20 C 1.9503(11) 0.7170(6) 0.8833(7) 0.029(2) Uani 1 1 d . .
H20A H 1.8728 0.6950 0.8390 0.035 Uiso 1 1 calc R U
C21 C 2.2765(11) 0.8972(7) 0.9697(7) 0.033(3) Uani 1 1 d . .
C22 C 1.6507(11) 0.3828(7) 0.8656(6) 0.029(2) Uani 1 1 d . .
C23 C 1.6293(11) 0.3632(7) 0.9291(7) 0.0319(7) Uani 1 1 d . .
C24 C 1.5304(12) 0.2859(7) 0.9138(7) 0.036(3) Uani 1 1 d . .
H24A H 1.5170 0.2729 0.9571 0.043 Uiso 1 1 calc R U
C25 C 1.4532(9) 0.2298(6) 0.8308(6) 0.02060(14) Uani 1 1 d . .
C26 C 1.4737(12) 0.2508(7) 0.7669(7) 0.035(3) Uani 1 1 d . .
H26A H 1.4190 0.2130 0.7119 0.042 Uiso 1 1 calc R U
C27 C 1.5707(12) 0.3244(7) 0.7825(7) 0.031(2) Uani 1 1 d . .
H27A H 1.5845 0.3364 0.7388 0.037 Uiso 1 1 calc R U
C28 C 1.3459(11) 0.1474(7) 0.8124(7) 0.0319(7) Uani 1 1 d . .
C29 C 1.6033(9) 0.6846(6) 0.7671(6) 0.021(2) Uani 1 1 d . .
C30 C 1.5431(9) 0.7219(6) 0.7258(6) 0.02060(14) Uani 1 1 d . .
C31 C 1.5115(13) 0.7823(8) 0.7697(7) 0.034(3) Uani 1 1 d . .
H31A H 1.4708 0.8087 0.7425 0.041 Uiso 1 1 calc R U
C32 C 1.5408(10) 0.8029(6) 0.8533(6) 0.021(2) Uani 1 1 d . .
C33 C 1.6012(14) 0.7623(8) 0.8938(8) 0.044(3) Uani 1 1 d . .
H33A H 1.6190 0.7745 0.9498 0.053 Uiso 1 1 calc R U
C34 C 1.6340(15) 0.7040(9) 0.8500(8) 0.047(4) Uani 1 1 d . .
H34A H 1.6766 0.6782 0.8767 0.057 Uiso 1 1 calc R U
C35 C 1.5136(10) 0.8722(7) 0.9018(7) 0.028(2) Uani 1 1 d . .
C36 C 1.3926(10) 0.4047(6) 0.6323(6) 0.02060(14) Uani 1 1 d . .
C37 C 1.3279(10) 0.3726(6) 0.6758(6) 0.025(2) Uani 1 1 d . .
C38 C 1.2486(9) 0.2844(6) 0.6428(6) 0.024(2) Uani 1 1 d . .
H38A H 1.2043 0.2621 0.6711 0.028 Uiso 1 1 calc R U
C39 C 1.2357(10) 0.2296(6) 0.5668(6) 0.021(2) Uani 1 1 d . .
C40 C 1.3015(11) 0.2655(7) 0.5252(7) 0.0319(7) Uani 1 1 d . .
H40A H 1.2914 0.2300 0.4736 0.038 Uiso 1 1 calc R U
C41 C 1.3812(10) 0.3526(7) 0.5591(6) 0.025(2) Uani 1 1 d . .
H41A H 1.4267 0.3753 0.5315 0.030 Uiso 1 1 calc R U
C42 C 1.1483(10) 0.1350(6) 0.5300(7) 0.026(2) Uani 1 1 d . .
C43 C 1.4667(13) 0.0165(8) 0.7309(7) 0.044(3) Uani 1 1 d . .
H43A H 1.3867 -0.0295 0.7003 0.053 Uiso 1 1 calc R U
C44 C 1.478(2) 0.0058(13) 0.5969(10) 0.096(8) Uani 1 1 d . .
H44A H 1.5412 0.0316 0.5796 0.144 Uiso 1 1 calc R U
H44B H 1.4477 -0.0560 0.5741 0.144 Uiso 1 1 calc R U
H44C H 1.4088 0.0195 0.5774 0.144 Uiso 1 1 calc R U
C45 C 1.6413(11) 0.1229(7) 0.7299(7) 0.0319(7) Uani 1 1 d . .
H45A H 1.6786 0.1310 0.6918 0.048 Uiso 1 1 calc R U
H45B H 1.6170 0.1683 0.7469 0.048 Uiso 1 1 calc R U
H45C H 1.7010 0.1244 0.7780 0.048 Uiso 1 1 calc R U
C46 C 2.0860(15) -0.2433(9) 0.5206(8) 0.044(3) Uani 1 1 d . .
H46A H 2.0135 -0.2380 0.4958 0.053 Uiso 1 1 calc R U
C47 C 2.1819(19) -0.3374(11) 0.5455(10) 0.068(5) Uani 1 1 d . .
H47A H 2.1559 -0.3983 0.5304 0.102 Uiso 1 1 calc R U
H47B H 2.2437 -0.3157 0.5252 0.102 Uiso 1 1 calc R U
H47C H 2.2175 -0.3076 0.6050 0.102 Uiso 1 1 calc R U
C48 C 1.9545(19) -0.3978(10) 0.4633(10) 0.071(5) Uani 1 1 d . .
H48A H 1.9636 -0.4496 0.4610 0.107 Uiso 1 1 calc R U
H48B H 1.9003 -0.3914 0.4904 0.107 Uiso 1 1 calc R U
H48C H 1.9186 -0.4017 0.4077 0.107 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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
O11 Ho1 O18 86.1(3) 1_655 1_655
O11 Ho1 O5 88.0(3) 1_655 1_545
O18 Ho1 O5 144.1(3) 1_655 1_545
O11 Ho1 O17 159.2(3) 1_655 2_856
O18 Ho1 O17 98.9(3) 1_655 2_856
O5 Ho1 O17 76.1(3) 1_545 2_856
O11 Ho1 O1W 94.3(4) 1_655 .
O18 Ho1 O1W 143.3(3) 1_655 .
O5 Ho1 O1W 72.5(3) 1_545 .
O17 Ho1 O1W 93.5(4) 2_856 .
O11 Ho1 O2 128.1(3) 1_655 .
O18 Ho1 O2 73.5(3) 1_655 .
O5 Ho1 O2 134.7(3) 1_545 .
O17 Ho1 O2 72.4(3) 2_856 .
O1W Ho1 O2 77.7(3) . .
O11 Ho1 O2W 80.4(3) 1_655 .
O18 Ho1 O2W 71.5(3) 1_655 .
O5 Ho1 O2W 72.5(3) 1_545 .
O17 Ho1 O2W 82.1(3) 2_856 .
O1W Ho1 O2W 144.8(3) . .
O2 Ho1 O2W 132.3(3) . .
O11 Ho1 O3 76.3(3) 1_655 .
O18 Ho1 O3 72.7(3) 1_655 .
O5 Ho1 O3 139.5(2) 1_545 .
O17 Ho1 O3 124.5(3) 2_856 .
O1W Ho1 O3 71.8(3) . .
O2 Ho1 O3 52.4(2) . .
O2W Ho1 O3 138.2(3) . .
O11 Ho1 C7 101.8(3) 1_655 .
O18 Ho1 C7 68.9(3) 1_655 .
O5 Ho1 C7 146.8(3) 1_545 .
O17 Ho1 C7 98.8(3) 2_856 .
O1W Ho1 C7 75.1(3) . .
O2 Ho1 C7 26.4(3) . .
O2W Ho1 C7 140.1(3) . .
O3 Ho1 C7 26.1(3) . .
O14 Ho2 O9 74.7(3) 2_867 2_967
O14 Ho2 O12 75.5(3) 2_867 .
O9 Ho2 O12 110.2(3) 2_967 .
O14 Ho2 O8 76.9(3) 2_867 1_445
O9 Ho2 O8 125.0(3) 2_967 1_445
O12 Ho2 O8 106.8(3) . 1_445
O14 Ho2 O6 139.1(3) 2_867 1_445
O9 Ho2 O6 146.2(3) 2_967 1_445
O12 Ho2 O6 83.8(2) . 1_445
O8 Ho2 O6 76.0(3) 1_445 1_445
O14 Ho2 O15 127.0(3) 2_867 1_545
O9 Ho2 O15 78.9(3) 2_967 1_545
O12 Ho2 O15 157.6(3) . 1_545
O8 Ho2 O15 82.2(3) 1_445 1_545
O6 Ho2 O15 78.5(3) 1_445 1_545
O14 Ho2 O19 130.5(3) 2_867 .
O9 Ho2 O19 75.8(3) 2_967 .
O12 Ho2 O19 78.8(3) . .
O8 Ho2 O19 151.8(3) 1_445 .
O6 Ho2 O19 77.2(3) 1_445 .
O15 Ho2 O19 84.0(3) 1_545 .
N3 P1 O1 105.0(4) . .
N3 P1 N1 117.9(5) . .
O1 P1 N1 111.5(4) . .
N3 P1 O4 111.3(4) . .
O1 P1 O4 98.2(4) . .
N1 P1 O4 111.0(5) . .
N1 P2 O10 112.3(4) . .
N1 P2 O7 109.8(5) . .
O10 P2 O7 94.3(4) . .
N1 P2 N2 116.8(5) . .
O10 P2 N2 109.8(4) . .
O7 P2 N2 111.6(5) . .
N3 P3 N2 115.9(4) . .
N3 P3 O13 105.7(4) . .
N2 P3 O13 113.2(4) . .
N3 P3 O16 111.7(4) . .
N2 P3 O16 110.5(5) . .
O13 P3 O16 98.4(4) . .
C1 O1 P1 129.1(6) . .
C7 O2 Ho1 95.7(6) . .
C7 O3 Ho1 91.9(6) . .
C8 O4 P1 125.0(7) . .
C14 O5 Ho1 145.4(6) . 1_565
C14 O6 Ho2 151.1(6) . 1_665
C15 O7 P2 125.7(6) . .
C21 O8 Ho2 124.4(8) . 1_665
C21 O9 Ho2 164.1(8) . 2_967
C22 O10 P2 131.0(6) . .
C28 O11 Ho1 155.0(8) . 1_455
C28 O12 Ho2 130.8(7) . .
C29 O13 P3 124.3(6) . .
C35 O14 Ho2 147.4(7) . 2_867
C35 O15 Ho2 136.0(7) . 1_565
C36 O16 P3 120.8(7) . .
C42 O17 Ho1 131.5(8) . 2_856
C42 O18 Ho1 159.6(7) . 1_455
C43 O19 Ho2 132.8(9) . .
P2 N1 P1 121.6(6) . .
P2 N2 P3 121.8(5) . .
P1 N3 P3 121.4(5) . .
C43 N4 C45 119.1(11) . .
C43 N4 C44 123.3(14) . .
C45 N4 C44 113.6(13) . .
C46 N5 C47 122.3(14) . .
C46 N5 C48 119.4(14) . .
C47 N5 C48 118.2(13) . .
C2 C1 C6 120.3(9) . .
C2 C1 O1 114.5(9) . .
C6 C1 O1 125.0(8) . .
C1 C2 C3 119.2(10) . .
C1 C2 Br1 120.1(8) . .
C3 C2 Br1 120.7(8) . .
C2 C3 C4 120.8(9) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C3 C4 C5 119.7(9) . .
C3 C4 C7 119.5(9) . .
C5 C4 C7 120.7(10) . .
C6 C5 C4 119.1(10) . .
C6 C5 H5A 120.4 . .
C4 C5 H5A 120.4 . .
C5 C6 C1 120.7(9) . .
C5 C6 H6A 119.7 . .
C1 C6 H6A 119.7 . .
O3 C7 O2 119.3(9) . .
O3 C7 C4 121.4(9) . .
O2 C7 C4 119.3(9) . .
O3 C7 Ho1 62.0(5) . .
O2 C7 Ho1 57.9(5) . .
C4 C7 Ho1 170.6(7) . .
C9 C8 C13 119.9(9) . .
C9 C8 O4 119.8(9) . .
C13 C8 O4 120.1(9) . .
C8 C9 C10 121.6(9) . .
C8 C9 Br2 119.5(7) . .
C10 C9 Br2 118.9(8) . .
C9 C10 C11 118.8(9) . .
C9 C10 H10A 120.6 . .
C11 C10 H10A 120.6 . .
C12 C11 C10 119.4(9) . .
C12 C11 C14 121.2(9) . .
C10 C11 C14 119.4(9) . .
C13 C12 C11 120.9(10) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C12 C13 C8 119.3(10) . .
C12 C13 H13A 120.3 . .
C8 C13 H13A 120.3 . .
O6 C14 O5 127.1(9) . .
O6 C14 C11 117.6(8) . .
O5 C14 C11 115.3(9) . .
C20 C15 O7 122.0(10) . .
C20 C15 C16 119.8(10) . .
O7 C15 C16 118.2(9) . .
C17 C16 C15 121.8(10) . .
C17 C16 Br3 120.0(9) . .
C15 C16 Br3 118.1(8) . .
C16 C17 C18 117.7(11) . .
C16 C17 H17A 121.1 . .
C18 C17 H17A 121.1 . .
C17 C18 C19 121.8(10) . .
C17 C18 C21 120.8(10) . .
C19 C18 C21 117.3(10) . .
C20 C19 C18 118.4(10) . .
C20 C19 H19A 120.8 . .
C18 C19 H19A 120.8 . .
C15 C20 C19 120.3(11) . .
C15 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
O8 C21 O9 124.4(11) . .
O8 C21 C18 117.9(11) . .
O9 C21 C18 117.7(11) . .
O10 C22 C23 117.4(9) . .
O10 C22 C27 123.2(9) . .
C23 C22 C27 119.4(10) . .
C22 C23 C24 122.1(10) . .
C22 C23 Br4 119.2(8) . .
C24 C23 Br4 118.7(9) . .
C25 C24 C23 116.9(10) . .
C25 C24 H24A 121.6 . .
C23 C24 H24A 121.6 . .
C26 C25 C24 120.8(9) . .
C26 C25 C28 121.0(9) . .
C24 C25 C28 118.2(9) . .
C27 C26 C25 121.7(10) . .
C27 C26 H26A 119.1 . .
C25 C26 H26A 119.1 . .
C26 C27 C22 119.1(10) . .
C26 C27 H27A 120.5 . .
C22 C27 H27A 120.5 . .
O11 C28 O12 123.9(10) . .
O11 C28 C25 118.6(10) . .
O12 C28 C25 117.5(9) . .
C30 C29 C34 122.4(9) . .
C30 C29 O13 117.5(8) . .
C34 C29 O13 119.7(9) . .
C29 C30 C31 118.8(9) . .
C29 C30 Br5 120.3(7) . .
C31 C30 Br5 120.8(7) . .
C32 C31 C30 120.0(9) . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C31 C32 C33 119.7(9) . .
C31 C32 C35 119.9(9) . .
C33 C32 C35 120.4(10) . .
C34 C33 C32 119.6(11) . .
C34 C33 H33A 120.2 . .
C32 C33 H33A 120.2 . .
C29 C34 C33 119.4(11) . .
C29 C34 H34A 120.3 . .
C33 C34 H34A 120.3 . .
O15 C35 O14 127.4(9) . .
O15 C35 C32 118.2(10) . .
O14 C35 C32 114.4(10) . .
C41 C36 C37 121.6(9) . .
C41 C36 O16 119.1(9) . .
C37 C36 O16 119.2(8) . .
C36 C37 C38 119.3(9) . .
C36 C37 Br6 121.5(7) . .
C38 C37 Br6 119.2(8) . .
C37 C38 C39 119.8(10) . .
C37 C38 H38A 120.1 . .
C39 C38 H38A 120.1 . .
C40 C39 C38 118.6(9) . .
C40 C39 C42 121.3(9) . .
C38 C39 C42 120.0(9) . .
C41 C40 C39 121.1(10) . .
C41 C40 H40A 119.4 . .
C39 C40 H40A 119.4 . .
C36 C41 C40 119.6(10) . .
C36 C41 H41A 120.2 . .
C40 C41 H41A 120.2 . .
O17 C42 O18 125.5(10) . .
O17 C42 C39 117.0(10) . .
O18 C42 C39 117.4(9) . .
O19 C43 N4 125.9(13) . .
O19 C43 H43A 117.1 . .
N4 C43 H43A 117.1 . .
N4 C44 H44A 109.5 . .
N4 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N4 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N4 C45 H45A 109.5 . .
N4 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N4 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O20 C46 N5 122.8(13) . .
O20 C46 H46A 118.6 . .
N5 C46 H46A 118.6 . .
N5 C47 H47A 109.5 . .
N5 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N5 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N5 C48 H48A 109.5 . .
N5 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N5 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O11 2.268(8) 1_655
Ho1 O18 2.280(8) 1_655
Ho1 O5 2.316(6) 1_545
Ho1 O17 2.320(7) 2_856
Ho1 O1W 2.353(10) .
Ho1 O2 2.424(8) .
Ho1 O2W 2.431(8) .
Ho1 O3 2.517(7) .
Ho1 C7 2.849(10) .
Ho2 O14 2.250(8) 2_867
Ho2 O9 2.254(8) 2_967
Ho2 O12 2.277(6) .
Ho2 O8 2.279(8) 1_445
Ho2 O6 2.284(7) 1_445
Ho2 O15 2.292(7) 1_545
Ho2 O19 2.327(9) .
Br1 C2 1.889(11) .
Br2 C9 1.898(10) .
Br3 C16 1.914(11) .
Br4 C23 1.896(11) .
Br5 C30 1.862(9) .
Br6 C37 1.895(10) .
P1 N3 1.567(9) .
P1 O1 1.587(6) .
P1 N1 1.588(9) .
P1 O4 1.609(8) .
P2 N1 1.566(9) .
P2 O10 1.567(7) .
P2 O7 1.574(7) .
P2 N2 1.576(10) .
P3 N3 1.576(9) .
P3 N2 1.577(9) .
P3 O13 1.583(6) .
P3 O16 1.591(8) .
O1 C1 1.398(11) .
O2 C7 1.273(12) .
O3 C7 1.255(13) .
O4 C8 1.403(11) .
O5 C14 1.247(12) .
O5 Ho1 2.316(6) 1_565
O6 C14 1.239(12) .
O6 Ho2 2.284(6) 1_665
O7 C15 1.388(12) .
O8 C21 1.242(15) .
O8 Ho2 2.279(8) 1_665
O9 C21 1.266(15) .
O9 Ho2 2.254(8) 2_967
O10 C22 1.373(13) .
O11 C28 1.241(13) .
O11 Ho1 2.268(8) 1_455
O12 C28 1.270(13) .
O13 C29 1.411(11) .
O14 C35 1.274(14) .
O14 Ho2 2.250(8) 2_867
O15 C35 1.228(13) .
O15 Ho2 2.291(7) 1_565
O16 C36 1.404(11) .
O17 C42 1.241(13) .
O17 Ho1 2.320(7) 2_856
O18 C42 1.253(13) .
O18 Ho1 2.280(8) 1_455
O19 C43 1.193(14) .
O20 C46 1.237(18) .
N4 C43 1.305(15) .
N4 C45 1.447(16) .
N4 C44 1.48(2) .
N5 C46 1.354(16) .
N5 C47 1.41(2) .
N5 C48 1.45(2) .
C1 C2 1.371(14) .
C1 C6 1.390(14) .
C2 C3 1.379(13) .
C3 C4 1.383(14) .
C3 H3A 0.9300 .
C4 C5 1.394(14) .
C4 C7 1.493(13) .
C5 C6 1.367(13) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C8 C9 1.365(14) .
C8 C13 1.391(15) .
C9 C10 1.379(13) .
C10 C11 1.401(13) .
C10 H10A 0.9300 .
C11 C12 1.386(14) .
C11 C14 1.530(13) .
C12 C13 1.377(14) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C20 1.355(15) .
C15 C16 1.391(16) .
C16 C17 1.364(17) .
C17 C18 1.377(16) .
C17 H17A 0.9300 .
C18 C19 1.399(15) .
C18 C21 1.517(15) .
C19 C20 1.388(15) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C22 C23 1.374(15) .
C22 C27 1.406(15) .
C23 C24 1.403(15) .
C24 C25 1.390(14) .
C24 H24A 0.9300 .
C25 C26 1.388(15) .
C25 C28 1.495(14) .
C26 C27 1.348(16) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C29 C30 1.360(13) .
C29 C34 1.366(15) .
C30 C31 1.397(13) .
C31 C32 1.380(14) .
C31 H31A 0.9300 .
C32 C33 1.402(15) .
C32 C35 1.511(12) .
C33 C34 1.379(16) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C36 C41 1.346(13) .
C36 C37 1.388(14) .
C37 C38 1.391(13) .
C38 C39 1.396(14) .
C38 H38A 0.9300 .
C39 C40 1.393(15) .
C39 C42 1.498(14) .
C40 C41 1.377(14) .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C43 H43A 0.9300 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9300 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 44 4 ' '
2 0.023 0.023 0.500 434 85 ' '
3 0.217 0.937 0.858 7 1 ' '
4 0.411 0.662 0.326 7 1 ' '
5 0.589 0.338 0.674 7 1 ' '
6 0.783 0.063 0.142 6 1 ' '
