#------------------------------------------------------------------------------
#$Date: 2021-03-31 11:34:21 +0300 (Wed, 31 Mar 2021) $
#$Revision: 263483 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/13/1561380.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_1561380
loop_
_publ_author_name
'Ling, Yajing'
'Bai, Dongjie'
'Feng, Yunlong'
'He, Yabing'
_publ_section_title
;
 Alkaline earth-based coordination polymers derived from a
 cyclotriphosphazene-functionalized hexacarboxylate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              47
_journal_page_last               54
_journal_paper_doi               10.1016/j.jssc.2016.07.016
_journal_volume                  242
_journal_year                    2016
_chemical_formula_sum            'C45 H43 Ba3 N4 O25 P3'
_chemical_formula_weight         1544.73
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 126.573(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0818(7)
_cell_length_b                   9.4766(3)
_cell_length_c                   33.6467(10)
_cell_measurement_reflns_used    82440
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     5398.5(3)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX-II diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            82440
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.7827
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.437
_refine_diff_density_min         -3.948
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         12388
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1495P)²+1.4860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                9034
_reflns_number_total             12388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-242-47.CIF
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1561380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.02340(3) 0.31807(6) 0.27788(2) 0.01030(16) Uani 1 1 d . . .
Ba2 Ba 0.12985(3) -0.03647(6) 0.36969(2) 0.01314(17) Uani 1 1 d . . .
Ba3 Ba -0.00284(4) 0.28476(7) 0.40220(3) 0.0244(2) Uani 1 1 d . . .
P1 P 0.49356(15) 0.2343(3) 0.34615(9) 0.0113(5) Uani 1 1 d . . .
P2 P 0.43370(15) 0.4427(3) 0.27510(9) 0.0114(5) Uani 1 1 d . . .
P3 P 0.51167(15) 0.5159(3) 0.37301(9) 0.0129(5) Uani 1 1 d . . .
O1 O 0.4530(4) 0.1103(7) 0.3554(3) 0.0184(16) Uani 1 1 d . . .
O2 O 0.3493(4) 0.4786(7) 0.2260(2) 0.0114(5) Uani 1 1 d D . .
O3 O 0.4795(4) 0.5963(7) 0.3994(2) 0.0129(5) Uani 1 1 d . . .
O4 O 0.5934(4) 0.5940(7) 0.3981(2) 0.0129(5) Uani 1 1 d . . .
O5 O 0.4789(4) 0.4670(7) 0.2510(2) 0.0154(15) Uani 1 1 d . . .
O6 O 0.5642(4) 0.1509(7) 0.3531(2) 0.0146(15) Uani 1 1 d . . .
O7 O 0.0944(4) 0.0679(7) 0.2782(3) 0.0173(15) Uani 1 1 d . . .
O8 O 0.0860(4) -0.0400(8) 0.2163(3) 0.0217(17) Uani 1 1 d . . .
O9 O 0.0266(4) 0.3973(6) 0.2004(2) 0.0128(14) Uani 1 1 d . . .
O10 O 0.0175(4) 0.6230(7) 0.1782(3) 0.0156(15) Uani 1 1 d . . .
O11 O 0.1115(4) 0.5413(8) 0.2991(3) 0.031(2) Uani 1 1 d . . .
O12 O 0.1272(4) 0.7705(7) 0.3105(3) 0.0179(16) Uani 1 1 d . . .
O13 O 0.9061(4) 0.6107(8) 0.6195(3) 0.0208(7) Uani 1 1 d . . .
O14 O 0.8322(4) 0.7600(8) 0.6265(3) 0.0208(7) Uani 1 1 d . . .
O15 O 0.8470(5) 0.5929(9) 0.3795(4) 0.047(3) Uani 1 1 d . . .
O16 O 0.8475(4) 0.3590(8) 0.3707(3) 0.0263(18) Uani 1 1 d . . .
O17 O 0.8732(4) -0.0756(8) 0.5582(3) 0.0265(18) Uani 1 1 d . . .
O18 O 0.8812(5) -0.1898(9) 0.5044(3) 0.034(2) Uani 1 1 d . . .
O19 O 0.2832(4) -0.1038(7) 0.4334(3) 0.0208(7) Uani 1 1 d . . .
O1W O 0.0952(8) -0.2470(13) 0.4101(5) 0.093(3) Uani 1 1 d . . .
H1WB H 0.0929 -0.2112 0.4324 0.111 Uiso 1 1 d R . .
H1WC H 0.1315 -0.3090 0.4235 0.111 Uiso 1 1 d R . .
O2W O 0.0498(8) 0.4723(13) 0.4821(5) 0.093(3) Uani 1 1 d . . .
H2WA H 0.0462 0.5567 0.4724 0.111 Uiso 1 1 d R . .
H2WB H 0.0975 0.4537 0.5057 0.111 Uiso 1 1 d R . .
O3W O -0.0311(5) 0.5686(8) 0.3732(3) 0.0307(19) Uani 1 1 d . . .
H3WB H 0.0121 0.6141 0.3901 0.037 Uiso 1 1 d R . .
H3WC H -0.0622 0.6042 0.3787 0.037 Uiso 1 1 d R . .
O4W O -0.0936(8) 0.1085(15) 0.4166(5) 0.116(6) Uani 1 1 d . . .
H4WB H -0.0784 0.0236 0.4195 0.140 Uiso 1 1 d R . .
H4WC H -0.1418 0.1134 0.3916 0.140 Uiso 1 1 d R . .
O5W O 0.8984(7) -0.1658(10) 0.4311(4) 0.060(3) Uani 1 1 d . . .
H5WA H 0.8532 -0.1646 0.4033 0.072 Uiso 1 1 d R . .
H5WB H 0.9238 -0.2365 0.4317 0.072 Uiso 1 1 d R . .
O6W O 0.0615(10) -0.2347(15) 0.4853(6) 0.113(5) Uani 1 1 d . . .
H6WA H 0.0300 -0.1653 0.4713 0.136 Uiso 1 1 d R . .
H6WB H 0.1042 -0.2070 0.5120 0.136 Uiso 1 1 d R . .
N1 N 0.4387(5) 0.2838(8) 0.2899(3) 0.0131(17) Uani 1 1 d U . .
N2 N 0.4600(4) 0.5581(8) 0.3166(3) 0.0105(16) Uani 1 1 d U . .
N3 N 0.5218(5) 0.3540(9) 0.3866(3) 0.0146(18) Uani 1 1 d U . .
N4 N 0.3928(6) -0.2427(11) 0.4795(4) 0.034(2) Uani 1 1 d . . .
C1 C 0.3703(6) 0.0957(11) 0.3290(4) 0.0208(7) Uani 1 1 d . . .
C2 C 0.3262(6) 0.0398(10) 0.2830(4) 0.015(2) Uani 1 1 d . . .
H2A H 0.3493 0.0163 0.2675 0.019 Uiso 1 1 calc R . .
C3 C 0.2452(6) 0.0174(10) 0.2589(4) 0.016(2) Uani 1 1 d . . .
H3A H 0.2148 -0.0246 0.2278 0.019 Uiso 1 1 calc R . .
C4 C 0.2104(6) 0.0581(9) 0.2817(4) 0.014(2) Uani 1 1 d . . .
C5 C 0.2567(6) 0.1151(9) 0.3286(3) 0.011(2) Uani 1 1 d . . .
H5A H 0.2339 0.1418 0.3441 0.014 Uiso 1 1 calc R . .
C6 C 0.3376(6) 0.1327(10) 0.3528(4) 0.015(2) Uani 1 1 d . . .
H6A H 0.3692 0.1690 0.3848 0.018 Uiso 1 1 calc R . .
C7 C 0.1246(6) 0.0280(10) 0.2568(4) 0.017(2) Uani 1 1 d . . .
C8 C 0.2807(5) 0.4826(10) 0.2248(3) 0.0114(5) Uani 1 1 d DU . .
C9 C 0.2369(6) 0.3622(10) 0.2126(4) 0.013(2) Uani 1 1 d U . .
H9A H 0.2554 0.2764 0.2098 0.016 Uiso 1 1 calc R . .
C10 C 0.1647(6) 0.3709(10) 0.2043(3) 0.014(2) Uani 1 1 d . . .
H10A H 0.1349 0.2895 0.1969 0.016 Uiso 1 1 calc R . .
C11 C 0.1355(6) 0.5001(10) 0.2070(4) 0.012(2) Uani 1 1 d . . .
C12 C 0.1827(6) 0.6212(11) 0.2209(4) 0.016(2) Uani 1 1 d . . .
H12A H 0.1646 0.7077 0.2235 0.019 Uiso 1 1 calc R . .
C13 C 0.2565(6) 0.6109(10) 0.2308(4) 0.017(2) Uani 1 1 d U . .
H13A H 0.2892 0.6895 0.2412 0.020 Uiso 1 1 calc R . .
C14 C 0.0552(5) 0.5078(10) 0.1953(3) 0.011(2) Uani 1 1 d . . .
C15 C 0.3986(6) 0.6063(10) 0.3774(4) 0.0129(5) Uani 1 1 d . . .
C16 C 0.3543(7) 0.4842(12) 0.3676(5) 0.031(3) Uani 1 1 d . . .
H16A H 0.3770 0.3950 0.3748 0.037 Uiso 1 1 calc R . .
C17 C 0.2756(7) 0.5018(11) 0.3468(5) 0.027(3) Uani 1 1 d . . .
H17A H 0.2446 0.4218 0.3387 0.033 Uiso 1 1 calc R . .
C18 C 0.2403(6) 0.6320(11) 0.3374(4) 0.0208(7) Uani 1 1 d . . .
C19 C 0.2875(6) 0.7488(12) 0.3489(4) 0.0208(7) Uani 1 1 d . . .
H19A H 0.2656 0.8382 0.3435 0.025 Uiso 1 1 calc R . .
C20 C 0.3660(6) 0.7368(11) 0.3683(4) 0.024(3) Uani 1 1 d . . .
H20A H 0.3963 0.8170 0.3750 0.029 Uiso 1 1 calc R . .
C21 C 0.1538(6) 0.6458(10) 0.3144(4) 0.014(2) Uani 1 1 d . . .
C22 C 0.6513(6) 0.6068(10) 0.4499(4) 0.0129(5) Uani 1 1 d . . .
C23 C 0.6435(6) 0.7069(10) 0.4760(4) 0.020(2) Uani 1 1 d U . .
H23A H 0.5979 0.7613 0.4608 0.024 Uiso 1 1 calc R . .
C24 C 0.7048(6) 0.7253(11) 0.5256(4) 0.019(2) Uani 1 1 d U . .
H24A H 0.7006 0.7950 0.5434 0.023 Uiso 1 1 calc R . .
C25 C 0.7730(6) 0.6421(10) 0.5497(4) 0.013(2) Uani 1 1 d U . .
C26 C 0.7786(6) 0.5440(11) 0.5212(4) 0.021(2) Uani 1 1 d . . .
H26A H 0.8243 0.4902 0.5360 0.026 Uiso 1 1 calc R . .
C27 C 0.7185(6) 0.5240(12) 0.4717(4) 0.025(3) Uani 1 1 d . . .
H27A H 0.7230 0.4566 0.4534 0.030 Uiso 1 1 calc R . .
C28 C 0.8416(6) 0.6720(11) 0.6018(4) 0.0208(7) Uani 1 1 d . . .
C29 C 0.5623(6) 0.4660(11) 0.2831(4) 0.0208(7) Uani 1 1 d . . .
C30 C 0.6017(6) 0.5926(11) 0.3033(4) 0.016(2) Uani 1 1 d . . .
H30A H 0.5739 0.6756 0.2975 0.019 Uiso 1 1 calc R . .
C31 C 0.6839(6) 0.5931(11) 0.3323(4) 0.019(2) Uani 1 1 d . . .
H31A H 0.7113 0.6775 0.3454 0.022 Uiso 1 1 calc R . .
C32 C 0.7260(6) 0.4656(11) 0.3421(4) 0.018(2) Uani 1 1 d . . .
C33 C 0.6843(6) 0.3423(11) 0.3226(4) 0.018(2) Uani 1 1 d . . .
H33A H 0.7116 0.2582 0.3291 0.022 Uiso 1 1 calc R . .
C34 C 0.6022(6) 0.3395(10) 0.2934(4) 0.016(2) Uani 1 1 d . . .
H34A H 0.5748 0.2548 0.2810 0.019 Uiso 1 1 calc R . .
C35 C 0.8138(7) 0.4733(12) 0.3669(4) 0.026(3) Uani 1 1 d . . .
C36 C 0.6311(6) 0.0876(10) 0.3949(4) 0.014(2) Uani 1 1 d . . .
C37 C 0.6722(7) 0.1452(11) 0.4412(4) 0.028(3) Uani 1 1 d . . .
H37A H 0.6544 0.2269 0.4469 0.033 Uiso 1 1 calc R . .
C38 C 0.7424(7) 0.0784(13) 0.4802(4) 0.028(3) Uani 1 1 d . . .
H38A H 0.7698 0.1150 0.5120 0.033 Uiso 1 1 calc R . .
C39 C 0.7703(6) -0.0365(11) 0.4721(4) 0.021(2) Uani 1 1 d . . .
C40 C 0.7279(7) -0.0930(12) 0.4250(4) 0.030(3) Uani 1 1 d . . .
H40A H 0.7459 -0.1742 0.4191 0.036 Uiso 1 1 calc R . .
C41 C 0.6593(7) -0.0295(11) 0.3869(4) 0.027(3) Uani 1 1 d . . .
H41A H 0.6317 -0.0673 0.3552 0.033 Uiso 1 1 calc R . .
C42 C 0.8461(7) -0.1048(11) 0.5141(4) 0.021(2) Uani 1 1 d . . .
C43 C 0.3137(12) -0.237(2) 0.4479(7) 0.030(4) Uani 0.65 1 d PU A 1
H43A H 0.2821 -0.3177 0.4367 0.037 Uiso 0.65 1 calc PR A 1
C44 C 0.4295(14) -0.383(2) 0.4945(8) 0.051(6) Uani 0.65 1 d PU A 1
H44A H 0.3926 -0.4497 0.4913 0.077 Uiso 0.65 1 calc PR A 1
H44B H 0.4756 -0.3796 0.5282 0.077 Uiso 0.65 1 calc PR A 1
H44C H 0.4443 -0.4105 0.4736 0.077 Uiso 0.65 1 calc PR A 1
C45 C 0.4425(16) -0.133(3) 0.4975(10) 0.069(7) Uani 0.65 1 d PU A 1
H45A H 0.4958 -0.1670 0.5197 0.103 Uiso 0.65 1 calc PR A 1
H45B H 0.4310 -0.0714 0.5150 0.103 Uiso 0.65 1 calc PR A 1
H45C H 0.4366 -0.0829 0.4707 0.103 Uiso 0.65 1 calc PR A 1
C43' C 0.367(2) -0.090(4) 0.4660(14) 0.039(9) Uani 0.35 1 d PU A 2
H43B H 0.3976 -0.0089 0.4763 0.046 Uiso 0.35 1 calc PR A 2
C44' C 0.340(2) -0.345(4) 0.4647(14) 0.037(9) Uani 0.35 1 d PU A 2
H44D H 0.3671 -0.4339 0.4768 0.055 Uiso 0.35 1 calc PR A 2
H44E H 0.3052 -0.3470 0.4292 0.055 Uiso 0.35 1 calc PR A 2
H44F H 0.3104 -0.3283 0.4773 0.055 Uiso 0.35 1 calc PR A 2
C45' C 0.478(2) -0.246(5) 0.5099(16) 0.048(11) Uani 0.35 1 d PU A 2
H45D H 0.4955 -0.3421 0.5191 0.073 Uiso 0.35 1 calc PR A 2
H45E H 0.4988 -0.1909 0.5391 0.073 Uiso 0.35 1 calc PR A 2
H45F H 0.4955 -0.2086 0.4916 0.073 Uiso 0.35 1 calc PR A 2
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'
Ba Ba -0.3244 2.2819 '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'
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
O6 P1 N3 113.1(4) . .
O6 P1 N1 106.1(4) . .
N3 P1 N1 116.3(4) . .
O6 P1 O1 99.8(4) . .
N3 P1 O1 109.4(4) . .
N1 P1 O1 110.9(4) . .
N1 P2 O2 111.0(4) . .
N1 P2 N2 117.3(4) . .
O2 P2 N2 110.8(4) . .
N1 P2 O5 110.7(4) . .
O2 P2 O5 94.5(4) . .
N2 P2 O5 110.2(4) . .
N3 P3 N2 118.2(4) . .
N3 P3 O4 112.6(4) . .
N2 P3 O4 106.0(4) . .
N3 P3 O3 109.4(4) . .
N2 P3 O3 109.3(4) . .
O4 P3 O3 99.8(4) . .
C1 O1 P1 123.7(6) . .
C8 O2 P2 121.8(6) . .
C15 O3 P3 121.7(6) . .
C22 O4 P3 124.3(6) . .
C29 O5 P2 117.3(6) . .
C36 O6 P1 131.4(6) . .
C43 O19 C43' 73.0(18) . .
H1WB O1W H1WC 108.2 . .
H2WA O2W H2WB 109.8 . .
H3WB O3W H3WC 108.3 . .
H4WB O4W H4WC 108.2 . .
H5WA O5W H5WB 108.2 . .
H6WA O6W H6WB 109.5 . .
P2 N1 P1 121.6(5) . .
P3 N2 P2 120.8(5) . .
P3 N3 P1 121.9(5) . .
C44' N4 C45 173(2) . .
C44' N4 C43 50.5(18) . .
C45 N4 C43 126.8(17) . .
C44' N4 C45' 131(3) . .
C45 N4 C45' 52(2) . .
C43 N4 C45' 175(2) . .
C44' N4 C44 68(2) . .
C45 N4 C44 115.8(18) . .
C43 N4 C44 117.3(15) . .
C45' N4 C44 64(2) . .
C44' N4 C43' 121(2) . .
C45 N4 C43' 56.0(19) . .
C43 N4 C43' 70.8(18) . .
C45' N4 C43' 108(2) . .
C44 N4 C43' 171(2) . .
C2 C1 C6 121.6(10) . .
C2 C1 O1 120.5(9) . .
C6 C1 O1 117.8(9) . .
C1 C2 C3 119.5(9) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C4 C3 C2 119.9(9) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C5 C4 C3 119.5(9) . .
C5 C4 C7 120.5(9) . .
C3 C4 C7 119.8(9) . .
C4 C5 C6 120.0(9) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C1 C6 C5 119.4(9) . .
C1 C6 H6A 120.3 . .
C5 C6 H6A 120.3 . .
O8 C7 O7 122.9(9) . .
O8 C7 C4 118.9(9) . .
O7 C7 C4 118.2(9) . .
C9 C8 C13 122.5(8) . .
C9 C8 O2 118.6(8) . .
C13 C8 O2 118.5(8) . .
C8 C9 C10 118.5(8) . .
C8 C9 H9A 120.7 . .
C10 C9 H9A 120.7 . .
C9 C10 C11 121.1(9) . .
C9 C10 H10A 119.5 . .
C11 C10 H10A 119.5 . .
C10 C11 C12 119.1(9) . .
C10 C11 C14 120.0(8) . .
C12 C11 C14 120.9(8) . .
C13 C12 C11 119.5(9) . .
C13 C12 H12A 120.2 . .
C11 C12 H12A 120.2 . .
C8 C13 C12 119.1(9) . .
C8 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
O10 C14 O9 123.5(9) . .
O10 C14 C11 117.9(8) . .
O9 C14 C11 118.5(8) . .
C20 C15 C16 121.4(9) . .
C20 C15 O3 118.4(9) . .
C16 C15 O3 120.1(9) . .
C17 C16 C15 117.1(10) . .
C17 C16 H16A 121.5 . .
C15 C16 H16A 121.5 . .
C16 C17 C18 123.4(10) . .
C16 C17 H17A 118.3 . .
C18 C17 H17A 118.3 . .
C17 C18 C19 116.9(10) . .
C17 C18 C21 121.4(10) . .
C19 C18 C21 121.7(9) . .
C20 C19 C18 122.0(10) . .
C20 C19 H19A 119.0 . .
C18 C19 H19A 119.0 . .
C15 C20 C19 119.2(10) . .
C15 C20 H20A 120.4 . .
C19 C20 H20A 120.4 . .
O11 C21 O12 122.5(9) . .
O11 C21 C18 120.3(9) . .
O12 C21 C18 117.2(8) . .
C23 C22 C27 121.9(9) . .
C23 C22 O4 120.3(9) . .
C27 C22 O4 117.6(8) . .
C22 C23 C24 118.6(10) . .
C22 C23 H23A 120.7 . .
C24 C23 H23A 120.7 . .
C23 C24 C25 121.8(10) . .
C23 C24 H24A 119.1 . .
C25 C24 H24A 119.1 . .
C26 C25 C24 117.2(9) . .
C26 C25 C28 121.1(9) . .
C24 C25 C28 121.1(9) . .
C27 C26 C25 122.0(10) . .
C27 C26 H26A 119.0 . .
C25 C26 H26A 119.0 . .
C26 C27 C22 118.4(10) . .
C26 C27 H27A 120.8 . .
C22 C27 H27A 120.8 . .
O13 C28 O14 122.7(10) . .
O13 C28 C25 119.1(9) . .
O14 C28 C25 118.2(9) . .
C30 C29 C34 122.0(10) . .
C30 C29 O5 118.6(9) . .
C34 C29 O5 119.4(9) . .
C29 C30 C31 118.6(9) . .
C29 C30 H30A 120.7 . .
C31 C30 H30A 120.7 . .
C30 C31 C32 120.4(9) . .
C30 C31 H31A 119.8 . .
C32 C31 H31A 119.8 . .
C33 C32 C31 118.7(9) . .
C33 C32 C35 122.0(9) . .
C31 C32 C35 118.6(9) . .
C32 C33 C34 121.8(9) . .
C32 C33 H33A 119.1 . .
C34 C33 H33A 119.1 . .
C29 C34 C33 118.4(10) . .
C29 C34 H34A 120.8 . .
C33 C34 H34A 120.8 . .
O16 C35 O15 124.8(10) . .
O16 C35 C32 116.4(10) . .
O15 C35 C32 118.6(10) . .
C37 C36 C41 119.8(10) . .
C37 C36 O6 123.3(9) . .
C41 C36 O6 116.6(9) . .
C36 C37 C38 118.8(10) . .
C36 C37 H37A 120.6 . .
C38 C37 H37A 120.6 . .
C39 C38 C37 121.3(10) . .
C39 C38 H38A 119.4 . .
C37 C38 H38A 119.4 . .
C38 C39 C40 119.0(10) . .
C38 C39 C42 120.5(10) . .
C40 C39 C42 120.5(9) . .
C41 C40 C39 120.1(10) . .
C41 C40 H40A 119.9 . .
C39 C40 H40A 119.9 . .
C36 C41 C40 121.0(10) . .
C36 C41 H41A 119.5 . .
C40 C41 H41A 119.5 . .
O18 C42 O17 121.4(10) . .
O18 C42 C39 119.2(9) . .
O17 C42 C39 119.4(9) . .
N4 C43 O19 114.5(15) . .
N4 C43 H43A 122.8 . .
O19 C43 H43A 122.8 . .
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 . .
O19 C43' N4 102(3) . .
O19 C43' H43B 129.1 . .
N4 C43' H43B 129.1 . .
N4 C44' H44D 109.5 . .
N4 C44' H44E 109.5 . .
H44D C44' H44E 109.5 . .
N4 C44' H44F 109.5 . .
H44D C44' H44F 109.5 . .
H44E C44' H44F 109.5 . .
N4 C45' H45D 109.5 . .
N4 C45' H45E 109.5 . .
H45D C45' H45E 109.5 . .
N4 C45' H45F 109.5 . .
H45D C45' H45F 109.5 . .
H45E C45' H45F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O6 1.576(7) .
P1 N3 1.589(8) .
P1 N1 1.590(8) .
P1 O1 1.589(7) .
P2 N1 1.570(8) .
P2 O2 1.584(7) .
P2 N2 1.590(8) .
P2 O5 1.595(7) .
P3 N3 1.578(9) .
P3 N2 1.578(8) .
P3 O4 1.580(7) .
P3 O3 1.595(7) .
O1 C1 1.415(12) .
O2 C8 1.423(10) .
O3 C15 1.399(11) .
O4 C22 1.417(11) .
O5 C29 1.413(12) .
O6 C36 1.401(11) .
O7 C7 1.270(12) .
O8 C7 1.270(13) .
O9 C14 1.270(11) .
O10 C14 1.268(11) .
O11 C21 1.223(12) .
O12 C21 1.282(11) .
O13 C28 1.256(12) .
O14 C28 1.272(12) .
O15 C35 1.265(14) .
O16 C35 1.259(13) .
O17 C42 1.263(12) .
O18 C42 1.261(13) .
O19 C43 1.37(2) .
O19 C43' 1.42(4) .
O1W H1WB 0.8501 .
O1W H1WC 0.8500 .
O2W H2WA 0.8499 .
O2W H2WB 0.8501 .
O3W H3WB 0.8500 .
O3W H3WC 0.8500 .
O4W H4WB 0.8500 .
O4W H4WC 0.8501 .
O5W H5WA 0.8499 .
O5W H5WB 0.8500 .
O6W H6WA 0.8500 .
O6W H6WB 0.8500 .
N4 C44' 1.33(4) .
N4 C45 1.34(3) .
N4 C43 1.34(2) .
N4 C45' 1.44(4) .
N4 C44 1.47(2) .
N4 C43' 1.52(4) .
C1 C2 1.351(14) .
C1 C6 1.378(14) .
C2 C3 1.402(14) .
C2 H2A 0.9300 .
C3 C4 1.393(14) .
C3 H3A 0.9300 .
C4 C5 1.379(14) .
C4 C7 1.501(14) .
C5 C6 1.394(13) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C8 C9 1.368(13) .
C8 C13 1.378(14) .
C9 C10 1.377(13) .
C9 H9A 0.9300 .
C10 C11 1.397(13) .
C10 H10A 0.9300 .
C11 C12 1.404(14) .
C11 C14 1.495(13) .
C12 C13 1.387(14) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C20 1.359(14) .
C15 C16 1.398(15) .
C16 C17 1.373(15) .
C16 H16A 0.9300 .
C17 C18 1.377(15) .
C17 H17A 0.9300 .
C18 C19 1.381(15) .
C18 C21 1.501(14) .
C19 C20 1.375(14) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C22 C23 1.369(14) .
C22 C27 1.386(14) .
C23 C24 1.383(14) .
C23 H23A 0.9300 .
C24 C25 1.399(14) .
C24 H24A 0.9300 .
C25 C26 1.391(14) .
C25 C28 1.492(14) .
C26 C27 1.379(15) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C29 C30 1.385(15) .
C29 C34 1.385(14) .
C30 C31 1.391(14) .
C30 H30A 0.9300 .
C31 C32 1.417(14) .
C31 H31A 0.9300 .
C32 C33 1.372(14) .
C32 C35 1.513(15) .
C33 C34 1.390(14) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C36 C37 1.365(14) .
C36 C41 1.359(14) .
C37 C38 1.414(15) .
C37 H37A 0.9300 .
C38 C39 1.340(15) .
C38 H38A 0.9300 .
C39 C40 1.382(15) .
C39 C42 1.510(14) .
C40 C41 1.375(15) .
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 .
C43' H43B 0.9300 .
C44' H44D 0.9600 .
C44' H44E 0.9600 .
C44' H44F 0.9600 .
C45' H45D 0.9600 .
C45' H45E 0.9600 .
C45' H45F 0.9600 .
