#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:56 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180501 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/70/7217084.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_7217084
loop_
_publ_author_name
'Yang, Weiting'
'Wang, Hao'
'Du, Zi-Yi'
'Tian, Wan-Guo'
'Sun, Zhong-Ming'
_publ_section_title
;
 Isolation of a series of uranium organophosphinates
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              8073
_journal_paper_doi               10.1039/C4CE01172D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C76 H74 N4 O34 P6 U4'
_chemical_formula_weight         2725.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.989(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.949(6)
_cell_length_b                   17.918(4)
_cell_length_c                   24.002(6)
_cell_measurement_reflns_used    4228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.33
_cell_volume                     8624(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex-II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0724
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43881
_diffrn_reflns_theta_full        26.19
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    7.688
_exptl_absorpt_correction_T_max  0.234
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.442
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         17065
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0597P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                9533
_reflns_number_total             17065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01172d2.cif
_cod_data_source_block           HMPP-U4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217081--7217085.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7217084
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 1.11941(2) 1.09359(2) 0.730857(19) 0.03044(12) Uani 1 1 d .
U2 U 0.87834(2) 0.93335(2) 0.769362(19) 0.02904(12) Uani 1 1 d .
U3 U 0.65241(2) 1.06154(2) 0.79225(2) 0.03663(13) Uani 1 1 d .
U4 U 0.34554(2) 0.96545(2) 0.70529(2) 0.03790(13) Uani 1 1 d .
P1 P 1.27652(15) 1.14712(16) 0.72886(14) 0.0341(7) Uani 1 1 d .
P2 P 0.86269(15) 0.76464(17) 0.67189(14) 0.0367(8) Uani 1 1 d .
P3 P 0.72040(14) 0.87941(16) 0.76918(13) 0.0321(7) Uani 1 1 d .
P4 P 0.83880(15) 1.07113(17) 0.86699(13) 0.0346(7) Uani 1 1 d .
P5 P 0.36347(15) 0.76284(17) 0.67057(14) 0.0348(7) Uani 1 1 d .
P6 P 0.15840(15) 0.95110(17) 0.63622(13) 0.0324(7) Uani 1 1 d .
O1 O 1.1804(4) 1.0421(4) 0.7891(3) 0.046(2) Uani 1 1 d .
O2 O 1.0569(4) 1.1454(4) 0.6731(4) 0.047(2) Uani 1 1 d .
O3 O 1.0394(4) 0.9882(4) 0.7049(3) 0.045(2) Uani 1 1 d .
O4 O 1.0489(4) 1.0892(4) 0.7883(3) 0.051(2) Uani 1 1 d .
O5 O 1.2015(3) 1.1528(4) 0.7099(3) 0.0332(18) Uani 1 1 d .
O6 O 1.2976(4) 1.0846(4) 0.7003(4) 0.045(2) Uani 1 1 d .
O7 O 1.3013(7) 1.1907(9) 0.8410(6) 0.147(6) Uani 1 1 d .
H7B H 1.2605 1.1917 0.8281 0.221 Uiso 1 1 calc R
O8 O 0.9602(4) 1.0385(4) 0.7978(3) 0.042(2) Uani 1 1 d .
O9 O 0.9509(4) 0.9386(4) 0.7145(4) 0.050(2) Uani 1 1 d .
O10 O 0.9385(4) 0.8811(4) 0.8275(4) 0.046(2) Uani 1 1 d .
O11 O 0.8180(4) 0.9854(4) 0.7100(3) 0.045(2) Uani 1 1 d .
O12 O 0.8504(4) 0.8302(4) 0.7053(3) 0.046(2) Uani 1 1 d .
O13 O 0.8647(4) 1.0076(4) 0.8420(3) 0.041(2) Uani 1 1 d .
O14 O 0.8490(4) 0.6897(4) 0.6936(3) 0.046(2) Uani 1 1 d .
O15 O 0.9678(5) 0.7143(6) 0.6523(5) 0.088(3) Uani 1 1 d .
H15A H 0.9582 0.6739 0.6626 0.132 Uiso 1 1 calc R
O16 O 0.9544(6) 1.1406(7) 0.8904(5) 0.112(5) Uani 1 1 d .
H16A H 0.9733 1.1691 0.8758 0.168 Uiso 1 1 calc R
O17 O 0.7660(4) 1.0882(4) 0.8341(3) 0.043(2) Uani 1 1 d .
O18 O 0.6539(4) 1.0434(4) 0.8642(4) 0.052(2) Uani 1 1 d .
O19 O 0.6480(4) 1.0785(5) 0.7185(4) 0.051(2) Uani 1 1 d .
O20 O 0.6995(4) 0.9431(4) 0.7975(4) 0.048(2) Uani 1 1 d .
O21 O 0.7954(3) 0.8711(4) 0.7885(3) 0.0380(19) Uani 1 1 d .
O22 O 0.6959(7) 0.8395(8) 0.6581(6) 0.128(5) Uani 1 1 d U
H22A H 0.7203 0.8095 0.6830 0.192 Uiso 1 1 calc R
O23 O 0.5660(4) 0.9640(4) 0.7459(4) 0.061(3) Uani 1 1 d .
O24 O 0.5361(4) 1.1005(4) 0.7678(4) 0.056(3) Uani 1 1 d .
O25 O 0.4319(4) 1.0640(5) 0.7492(5) 0.066(3) Uani 1 1 d .
O26 O 0.4616(4) 0.9274(5) 0.7275(5) 0.066(3) Uani 1 1 d .
O27 O 0.3413(4) 0.9818(4) 0.6327(4) 0.052(2) Uani 1 1 d .
O28 O 0.3538(4) 0.9513(5) 0.7801(4) 0.058(3) Uani 1 1 d .
O29 O 0.2321(4) 0.9388(4) 0.6689(3) 0.043(2) Uani 1 1 d .
O30 O 0.3469(4) 0.8363(4) 0.6896(4) 0.052(2) Uani 1 1 d .
O31 O 0.4641(7) 0.8034(8) 0.6516(6) 0.146(5) Uani 1 1 d DU
H31A H 0.4641 0.8410 0.6711 0.219 Uiso 1 1 calc R
O32 O 0.3549(4) 0.6974(4) 0.7059(3) 0.049(2) Uani 1 1 d .
O33 O 0.1307(4) 1.0203(4) 0.6541(3) 0.044(2) Uani 1 1 d .
O34 O 0.0455(6) 0.8801(6) 0.6220(5) 0.095(4) Uani 1 1 d .
H34A H 0.0360 0.9110 0.6424 0.143 Uiso 1 1 calc R
N1 N 0.9031(6) 0.6995(8) -0.0342(6) 0.071(4) Uani 1 1 d .
N2 N 0.8725(6) 0.7959(8) -0.0946(7) 0.083(4) Uani 1 1 d .
H2 H 0.8550 0.8230 -0.1268 0.099 Uiso 1 1 calc R
N3 N 0.9072(6) 0.7256(8) 0.4781(6) 0.073(4) Uani 1 1 d .
N4 N 0.8809(8) 0.8291(11) 0.4273(8) 0.105(6) Uani 1 1 d .
H4A H 0.8637 0.8604 0.3978 0.126 Uiso 1 1 calc R
C1 C 1.0020(6) 1.0427(6) 0.7756(5) 0.038(3) Uani 1 1 d .
C2 C 0.9972(6) 0.9834(6) 0.7281(5) 0.034(3) Uani 1 1 d .
C3 C 0.4886(6) 1.0528(7) 0.7544(6) 0.048(4) Uani 1 1 d .
C4 C 0.5070(7) 0.9736(7) 0.7408(6) 0.056(4) Uani 1 1 d .
C5 C 1.3195(7) 1.1381(8) 0.8114(5) 0.055(4) Uani 1 1 d U
H5A H 1.3100 1.0894 0.8236 0.066 Uiso 1 1 calc R
H5B H 1.3672 1.1414 0.8229 0.066 Uiso 1 1 calc R
C6 C 1.2995(5) 1.2362(6) 0.7094(5) 0.036(3) Uani 1 1 d .
C7 C 1.3562(6) 1.2421(7) 0.6951(5) 0.045(3) Uani 1 1 d .
H7 H 1.3819 1.2004 0.6963 0.054 Uiso 1 1 calc R
C8 C 1.3717(7) 1.3099(8) 0.6798(6) 0.058(4) Uani 1 1 d .
H8 H 1.4088 1.3143 0.6706 0.069 Uiso 1 1 calc R
C9 C 1.3340(7) 1.3732(8) 0.6774(5) 0.055(4) Uani 1 1 d .
H9 H 1.3455 1.4192 0.6665 0.066 Uiso 1 1 calc R
C10 C 1.2795(7) 1.3665(7) 0.6915(6) 0.051(3) Uani 1 1 d .
H10 H 1.2540 1.4084 0.6903 0.061 Uiso 1 1 calc R
C11 C 1.2621(6) 1.2986(6) 0.7074(5) 0.043(3) Uani 1 1 d .
H11 H 1.2251 1.2948 0.7168 0.052 Uiso 1 1 calc R
C12 C 0.9500(6) 0.7702(8) 0.6812(6) 0.054(4) Uani 1 1 d .
H12A H 0.9570 0.8178 0.6654 0.065 Uiso 1 1 calc R
H12B H 0.9789 0.7686 0.7243 0.065 Uiso 1 1 calc R
C13 C 0.8125(6) 0.7769(8) 0.5926(5) 0.047(3) Uani 1 1 d .
C14 C 0.7939(8) 0.8480(10) 0.5695(7) 0.083(5) Uani 1 1 d .
H14 H 0.8087 0.8888 0.5954 0.100 Uiso 1 1 calc R
C15 C 0.7528(11) 0.8598(14) 0.5069(9) 0.133(9) Uani 1 1 d .
H15 H 0.7373 0.9070 0.4915 0.159 Uiso 1 1 calc R
C16 C 0.7372(10) 0.7977(16) 0.4703(9) 0.113(8) Uani 1 1 d .
H16 H 0.7132 0.8043 0.4286 0.136 Uiso 1 1 calc R
C17 C 0.7538(11) 0.7309(16) 0.4902(10) 0.140(10) Uani 1 1 d .
H17 H 0.7403 0.6908 0.4633 0.168 Uiso 1 1 calc R
C18 C 0.7930(9) 0.7181(10) 0.5540(7) 0.101(7) Uani 1 1 d .
H18 H 0.8049 0.6699 0.5685 0.122 Uiso 1 1 calc R
C19 C 0.6756(8) 0.8909(8) 0.6869(6) 0.065(4) Uani 1 1 d U
H19A H 0.6280 0.8857 0.6755 0.078 Uiso 1 1 calc R
H19B H 0.6838 0.9403 0.6750 0.078 Uiso 1 1 calc R
C20 C 0.6929(6) 0.7936(6) 0.7873(5) 0.035(3) Uani 1 1 d .
C21 C 0.6385(7) 0.7881(7) 0.8040(6) 0.054(4) Uani 1 1 d .
H21 H 0.6158 0.8307 0.8068 0.065 Uiso 1 1 calc R
C22 C 0.6192(7) 0.7195(8) 0.8160(5) 0.052(4) Uani 1 1 d .
H22 H 0.5816 0.7158 0.8246 0.063 Uiso 1 1 calc R
C23 C 0.6536(7) 0.6567(8) 0.8159(5) 0.050(4) Uani 1 1 d .
H23 H 0.6402 0.6112 0.8259 0.061 Uiso 1 1 calc R
C24 C 0.7068(7) 0.6588(7) 0.8016(6) 0.054(4) Uani 1 1 d .
H24 H 0.7300 0.6154 0.8017 0.065 Uiso 1 1 calc R
C25 C 0.7263(6) 0.7266(7) 0.7867(5) 0.045(3) Uani 1 1 d .
H25 H 0.7625 0.7280 0.7759 0.054 Uiso 1 1 calc R
C26 C 0.8849(6) 1.1552(7) 0.8641(6) 0.053(4) Uani 1 1 d .
H26A H 0.8713 1.1708 0.8221 0.063 Uiso 1 1 calc R
H26B H 0.8748 1.1953 0.8862 0.063 Uiso 1 1 calc R
C27 C 0.8585(6) 1.0518(6) 0.9459(5) 0.038(3) Uani 1 1 d .
C28 C 0.8118(9) 1.0460(13) 0.9675(7) 0.127(9) Uani 1 1 d .
H28 H 0.7679 1.0565 0.9415 0.152 Uiso 1 1 calc R
C29 C 0.8258(13) 1.0247(13) 1.0283(11) 0.143(9) Uani 1 1 d U
H29 H 0.7922 1.0136 1.0412 0.171 Uiso 1 1 calc R
C30 C 0.8928(10) 1.0212(10) 1.0675(8) 0.092(6) Uani 1 1 d .
H30 H 0.9048 1.0154 1.1091 0.110 Uiso 1 1 calc R
C31 C 0.9394(11) 1.0259(12) 1.0467(7) 0.117(8) Uani 1 1 d .
H31 H 0.9838 1.0188 1.0732 0.141 Uiso 1 1 calc R
C32 C 0.9236(8) 1.0416(11) 0.9851(7) 0.106(7) Uani 1 1 d .
H32 H 0.9572 1.0449 0.9710 0.127 Uiso 1 1 calc R
C33 C 0.4512(8) 0.7496(10) 0.6752(8) 0.105(6) Uani 1 1 d DU
H33A H 0.4827 0.7456 0.7174 0.126 Uiso 1 1 calc R
H33B H 0.4537 0.7044 0.6540 0.126 Uiso 1 1 calc R
C34 C 0.3129(6) 0.7451(8) 0.5922(6) 0.055(4) Uani 1 1 d .
C35 C 0.2924(8) 0.8044(11) 0.5512(7) 0.093(6) Uani 1 1 d .
H35 H 0.3028 0.8535 0.5639 0.112 Uiso 1 1 calc R
C36 C 0.2550(11) 0.7861(18) 0.4889(10) 0.151(11) Uani 1 1 d .
H36 H 0.2418 0.8253 0.4611 0.181 Uiso 1 1 calc R
C37 C 0.2377(12) 0.7193(18) 0.4678(10) 0.140(12) Uani 1 1 d .
H37 H 0.2113 0.7099 0.4269 0.168 Uiso 1 1 calc R
C38 C 0.2609(9) 0.6647(15) 0.5095(9) 0.124(9) Uani 1 1 d .
H38 H 0.2507 0.6158 0.4958 0.149 Uiso 1 1 calc R
C39 C 0.2988(8) 0.6751(10) 0.5711(7) 0.085(5) Uani 1 1 d .
H39 H 0.3141 0.6345 0.5973 0.102 Uiso 1 1 calc R
C40 C 0.1155(6) 0.8697(8) 0.6467(6) 0.063(4) Uani 1 1 d .
H40A H 0.1259 0.8272 0.6271 0.076 Uiso 1 1 calc R
H40B H 0.1314 0.8589 0.6899 0.076 Uiso 1 1 calc R
C41 C 0.1370(5) 0.9545(5) 0.5549(3) 0.042(3) Uani 1 1 d G
C42 C 0.0701(4) 0.9494(6) 0.5153(5) 0.093(6) Uani 1 1 d G
H42 H 0.0377 0.9443 0.5308 0.111 Uiso 1 1 calc R
C43 C 0.0516(5) 0.9517(7) 0.4527(4) 0.101(7) Uani 1 1 d G
H43 H 0.0069 0.9483 0.4262 0.121 Uiso 1 1 calc R
C44 C 0.1000(7) 0.9592(6) 0.4296(3) 0.091(6) Uani 1 1 d G
H44 H 0.0877 0.9608 0.3877 0.109 Uiso 1 1 calc R
C45 C 0.1669(6) 0.9643(7) 0.4692(5) 0.134(9) Uani 1 1 d G
H45 H 0.1993 0.9693 0.4538 0.161 Uiso 1 1 calc R
C46 C 0.1854(4) 0.9620(7) 0.5319(5) 0.108(7) Uani 1 1 d G
H46 H 0.2301 0.9654 0.5583 0.129 Uiso 1 1 calc R
C47 C 0.9192(9) 0.7643(10) 0.0005(9) 0.088(5) Uani 1 1 d .
H47 H 0.9384 0.7670 0.0428 0.105 Uiso 1 1 calc R
C48 C 0.9018(11) 0.8221(12) -0.0383(9) 0.106(7) Uani 1 1 d .
H48 H 0.9091 0.8722 -0.0275 0.127 Uiso 1 1 calc R
C49 C 0.8741(7) 0.7218(10) -0.0940(7) 0.070(4) Uani 1 1 d .
H49 H 0.8583 0.6906 -0.1279 0.084 Uiso 1 1 calc R
C50 C 0.9115(8) 0.6245(9) -0.0135(7) 0.064(4) Uani 1 1 d .
C51 C 0.8665(9) 0.5716(10) -0.0483(8) 0.086(5) Uani 1 1 d .
H51 H 0.8314 0.5849 -0.0847 0.103 Uiso 1 1 calc R
C52 C 0.8746(8) 0.4973(9) -0.0280(7) 0.083(5) Uani 1 1 d .
H52 H 0.8440 0.4615 -0.0508 0.100 Uiso 1 1 calc R
C53 C 0.9281(8) 0.4761(9) 0.0265(6) 0.068(5) Uani 1 1 d .
C54 C 0.9716(8) 0.5343(9) 0.0584(6) 0.068(4) Uani 1 1 d .
H54 H 1.0078 0.5227 0.0945 0.082 Uiso 1 1 calc R
C55 C 0.9634(8) 0.6072(9) 0.0389(6) 0.070(5) Uani 1 1 d .
H55 H 0.9931 0.6439 0.0615 0.084 Uiso 1 1 calc R
C56 C 0.9387(7) 0.3994(8) 0.0462(6) 0.058(4) Uani 1 1 d .
C57 C 0.9142(8) 0.3396(10) 0.0048(7) 0.078(5) Uani 1 1 d .
H57 H 0.8884 0.3491 -0.0362 0.094 Uiso 1 1 calc R
C58 C 0.9285(9) 0.2674(9) 0.0251(7) 0.087(6) Uani 1 1 d .
H58 H 0.9132 0.2287 -0.0030 0.104 Uiso 1 1 calc R
C59 C 0.9644(8) 0.2506(10) 0.0851(7) 0.075(5) Uani 1 1 d .
H59 H 0.9716 0.2014 0.0984 0.090 Uiso 1 1 calc R
C60 C 0.9892(9) 0.3079(10) 0.1247(7) 0.090(6) Uani 1 1 d .
H60 H 1.0159 0.2978 0.1655 0.108 Uiso 1 1 calc R
C61 C 0.9756(9) 0.3797(10) 0.1059(7) 0.083(5) Uani 1 1 d .
H61 H 0.9920 0.4175 0.1348 0.099 Uiso 1 1 calc R
C62 C 0.9303(9) 0.7838(11) 0.5173(7) 0.078(5) Uani 1 1 d .
H62A H 0.9534 0.7792 0.5594 0.094 Uiso 1 1 calc R
C63 C 0.9154(11) 0.8485(12) 0.4873(10) 0.110(7) Uani 1 1 d .
H63 H 0.9262 0.8963 0.5034 0.132 Uiso 1 1 calc R
C64 C 0.8777(10) 0.7583(13) 0.4214(8) 0.094(6) Uani 1 1 d .
H64 H 0.8586 0.7328 0.3846 0.113 Uiso 1 1 calc R
C65 C 0.9134(8) 0.6477(10) 0.4941(7) 0.067(4) Uani 1 1 d .
C66 C 0.8719(11) 0.5967(13) 0.4591(9) 0.140(10) Uani 1 1 d .
H66 H 0.8378 0.6116 0.4226 0.168 Uiso 1 1 calc R
C67 C 0.8772(12) 0.5210(12) 0.4751(9) 0.151(11) Uani 1 1 d .
H67 H 0.8443 0.4885 0.4506 0.181 Uiso 1 1 calc R
C68 C 0.9286(9) 0.4929(12) 0.5249(8) 0.087(6) Uani 1 1 d .
C69 C 0.9748(10) 0.5449(11) 0.5598(7) 0.093(6) Uani 1 1 d .
H69 H 1.0105 0.5291 0.5949 0.112 Uiso 1 1 calc R
C70 C 0.9698(9) 0.6216(12) 0.5440(7) 0.094(6) Uani 1 1 d .
H70 H 1.0036 0.6545 0.5666 0.113 Uiso 1 1 calc R
C71 C 0.9375(9) 0.4129(11) 0.5421(9) 0.080(5) Uani 1 1 d .
C72 C 0.9045(9) 0.3607(12) 0.4992(9) 0.098(6) Uani 1 1 d .
H72 H 0.8746 0.3747 0.4604 0.118 Uiso 1 1 calc R
C73 C 0.9167(10) 0.2861(11) 0.5149(9) 0.100(6) Uani 1 1 d .
H73 H 0.8955 0.2501 0.4854 0.120 Uiso 1 1 calc R
C74 C 0.9581(11) 0.2637(12) 0.5713(12) 0.109(7) Uani 1 1 d .
H74 H 0.9648 0.2131 0.5803 0.130 Uiso 1 1 calc R
C75 C 0.9903(11) 0.3155(14) 0.6152(10) 0.115(8) Uani 1 1 d .
H75 H 1.0193 0.3009 0.6542 0.138 Uiso 1 1 calc R
C76 C 0.9785(10) 0.3900(13) 0.6003(8) 0.109(7) Uani 1 1 d .
H76 H 0.9986 0.4258 0.6302 0.131 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 0.0033 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'
U U -9.6767 9.6646 '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
O1 U1 O2 178.7(4) . .
O1 U1 O5 90.3(3) . .
O2 U1 O5 90.8(3) . .
O1 U1 O32 89.8(3) . 2_656
O2 U1 O32 89.8(3) . 2_656
O5 U1 O32 76.7(3) . 2_656
O1 U1 O33 92.4(3) . 1_655
O2 U1 O33 88.5(3) . 1_655
O5 U1 O33 75.4(3) . 1_655
O32 U1 O33 152.0(3) 2_656 1_655
O1 U1 O4 89.2(4) . .
O2 U1 O4 89.5(3) . .
O5 U1 O4 149.3(2) . .
O32 U1 O4 72.5(3) 2_656 .
O33 U1 O4 135.4(3) 1_655 .
O1 U1 O3 91.9(3) . .
O2 U1 O3 87.6(3) . .
O5 U1 O3 146.0(3) . .
O32 U1 O3 137.2(3) 2_656 .
O33 U1 O3 70.6(3) 1_655 .
O4 U1 O3 64.7(3) . .
O10 U2 O11 179.2(4) . .
O10 U2 O13 89.6(3) . .
O11 U2 O13 91.2(3) . .
O10 U2 O12 90.8(3) . .
O11 U2 O12 88.6(3) . .
O13 U2 O12 151.5(3) . .
O10 U2 O21 89.1(3) . .
O11 U2 O21 91.3(3) . .
O13 U2 O21 77.0(3) . .
O12 U2 O21 74.5(3) . .
O10 U2 O9 90.3(3) . .
O11 U2 O9 89.1(3) . .
O13 U2 O9 134.2(3) . .
O12 U2 O9 74.3(3) . .
O21 U2 O9 148.7(2) . .
O10 U2 O8 87.7(3) . .
O11 U2 O8 92.4(3) . .
O13 U2 O8 70.0(3) . .
O12 U2 O8 138.5(3) . .
O21 U2 O8 146.9(3) . .
O9 U2 O8 64.3(2) . .
O18 U3 O19 178.0(4) . .
O18 U3 O14 92.0(3) . 2_656
O19 U3 O14 88.7(3) . 2_656
O18 U3 O17 91.5(3) . .
O19 U3 O17 90.5(3) . .
O14 U3 O17 79.0(3) 2_656 .
O18 U3 O20 87.0(3) . .
O19 U3 O20 93.0(3) . .
O14 U3 O20 156.9(3) 2_656 .
O17 U3 O20 77.9(3) . .
O18 U3 O24 83.6(4) . .
O19 U3 O24 94.8(3) . .
O14 U3 O24 71.5(3) 2_656 .
O17 U3 O24 149.9(3) . .
O20 U3 O24 131.2(3) . .
O18 U3 O23 90.9(4) . .
O19 U3 O23 87.2(4) . .
O14 U3 O23 135.0(3) 2_656 .
O17 U3 O23 145.7(3) . .
O20 U3 O23 68.1(3) . .
O24 U3 O23 64.3(3) . .
O27 U4 O28 177.1(4) . .
O27 U4 O29 92.6(3) . .
O28 U4 O29 90.2(3) . .
O27 U4 O30 90.2(3) . .
O28 U4 O30 91.1(3) . .
O29 U4 O30 79.6(3) . .
O27 U4 O6 87.5(3) . 1_455
O28 U4 O6 92.3(3) . 1_455
O29 U4 O6 77.3(3) . 1_455
O30 U4 O6 156.6(3) . 1_455
O27 U4 O26 83.8(4) . .
O28 U4 O26 94.1(4) . .
O29 U4 O26 150.9(3) . .
O30 U4 O26 71.6(3) . .
O6 U4 O26 131.1(3) 1_455 .
O27 U4 O25 91.5(4) . .
O28 U4 O25 85.7(4) . .
O29 U4 O25 144.9(3) . .
O30 U4 O25 135.2(3) . .
O6 U4 O25 68.1(3) 1_455 .
O26 U4 O25 64.2(3) . .
O6 P1 O5 114.6(4) . .
O6 P1 C6 112.2(5) . .
O5 P1 C6 104.3(5) . .
O6 P1 C5 108.3(6) . .
O5 P1 C5 110.4(6) . .
C6 P1 C5 106.6(6) . .
O12 P2 O14 113.9(5) . .
O12 P2 C13 107.8(5) . .
O14 P2 C13 110.7(5) . .
O12 P2 C12 107.3(6) . .
O14 P2 C12 110.4(5) . .
C13 P2 C12 106.5(6) . .
O20 P3 O21 115.4(4) . .
O20 P3 C20 110.7(6) . .
O21 P3 C20 106.0(5) . .
O20 P3 C19 106.0(6) . .
O21 P3 C19 112.4(6) . .
C20 P3 C19 106.0(6) . .
O17 P4 O13 116.1(5) . .
O17 P4 C27 110.0(5) . .
O13 P4 C27 107.9(5) . .
O17 P4 C26 107.4(5) . .
O13 P4 C26 107.7(6) . .
C27 P4 C26 107.4(6) . .
O30 P5 O32 114.5(5) . .
O30 P5 C34 110.9(6) . .
O32 P5 C34 106.9(6) . .
O30 P5 C33 117.5(7) . .
O32 P5 C33 103.1(6) . .
C34 P5 C33 102.8(8) . .
O29 P6 O33 116.4(4) . .
O29 P6 C40 108.7(5) . .
O33 P6 C40 109.2(6) . .
O29 P6 C41 108.7(5) . .
O33 P6 C41 108.5(4) . .
C40 P6 C41 104.7(6) . .
C2 O3 U1 120.9(7) . .
C1 O4 U1 121.6(7) . .
P1 O5 U1 138.3(4) . .
P1 O6 U4 151.2(5) . 1_655
C5 O7 H7B 109.5 . .
C1 O8 U2 120.3(7) . .
C2 O9 U2 122.0(7) . .
P2 O12 U2 156.4(5) . .
P4 O13 U2 157.7(5) . .
P2 O14 U3 160.6(5) . 2_646
C12 O15 H15A 109.5 . .
C26 O16 H16A 109.5 . .
P4 O17 U3 155.7(5) . .
P3 O20 U3 151.6(5) . .
P3 O21 U2 136.5(4) . .
C19 O22 H22A 109.5 . .
C4 O23 U3 120.9(8) . .
C3 O24 U3 121.7(7) . .
C3 O25 U4 119.7(8) . .
C4 O26 U4 121.5(8) . .
P6 O29 U4 158.0(5) . .
P5 O30 U4 160.7(6) . .
C33 O31 H31A 109.5 . .
P5 O32 U1 160.3(5) . 2_646
P6 O33 U1 149.0(5) . 1_455
C40 O34 H34A 109.5 . .
C49 N1 C47 106.4(14) . .
C49 N1 C50 125.5(15) . .
C47 N1 C50 128.1(14) . .
C48 N2 C49 110.1(14) . .
C48 N2 H2 125.0 . .
C49 N2 H2 125.0 . .
C62 N3 C64 104.5(16) . .
C62 N3 C65 126.3(15) . .
C64 N3 C65 129.2(16) . .
C64 N4 C63 110.5(17) . .
C64 N4 H4A 124.8 . .
C63 N4 H4A 124.8 . .
O8 C1 O4 127.7(11) . .
O8 C1 C2 116.1(10) . .
O4 C1 C2 116.1(11) . .
O9 C2 O3 127.0(11) . .
O9 C2 C1 116.8(11) . .
O3 C2 C1 116.1(10) . .
O25 C3 O24 127.4(12) . .
O25 C3 C4 118.4(11) . .
O24 C3 C4 114.1(10) . .
O26 C4 O23 128.5(12) . .
O26 C4 C3 114.7(12) . .
O23 C4 C3 116.8(11) . .
O7 C5 P1 112.4(11) . .
O7 C5 H5A 109.1 . .
P1 C5 H5A 109.1 . .
O7 C5 H5B 109.1 . .
P1 C5 H5B 109.1 . .
H5A C5 H5B 107.9 . .
C11 C6 C7 119.9(11) . .
C11 C6 P1 120.4(10) . .
C7 C6 P1 119.7(9) . .
C8 C7 C6 118.4(12) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
C7 C8 C9 122.2(14) . .
C7 C8 H8 118.9 . .
C9 C8 H8 118.9 . .
C10 C9 C8 118.7(12) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
C11 C10 C9 120.9(12) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C6 120.0(13) . .
C10 C11 H11 120.0 . .
C6 C11 H11 120.0 . .
O15 C12 P2 113.4(10) . .
O15 C12 H12A 108.9 . .
P2 C12 H12A 108.9 . .
O15 C12 H12B 108.9 . .
P2 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C18 C13 C14 118.8(14) . .
C18 C13 P2 121.5(12) . .
C14 C13 P2 119.7(11) . .
C13 C14 C15 121.3(17) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 116(2) . .
C16 C15 H15 121.9 . .
C14 C15 H15 121.9 . .
C17 C16 C15 124(2) . .
C17 C16 H16 118.0 . .
C15 C16 H16 118.0 . .
C16 C17 C18 120(2) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C13 C18 C17 119.5(18) . .
C13 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
O22 C19 P3 109.6(11) . .
O22 C19 H19A 109.7 . .
P3 C19 H19A 109.7 . .
O22 C19 H19B 109.7 . .
P3 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
C21 C20 C25 116.7(11) . .
C21 C20 P3 123.0(9) . .
C25 C20 P3 120.3(10) . .
C22 C21 C20 119.5(12) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C23 C22 C21 121.6(14) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C24 C23 C22 121.3(12) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 119.0(13) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C24 C25 C20 121.8(13) . .
C24 C25 H25 119.1 . .
C20 C25 H25 119.1 . .
O16 C26 P4 110.0(9) . .
O16 C26 H26A 109.7 . .
P4 C26 H26A 109.7 . .
O16 C26 H26B 109.7 . .
P4 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C28 C27 C32 118.6(14) . .
C28 C27 P4 122.2(11) . .
C32 C27 P4 119.2(12) . .
C27 C28 C29 123.0(18) . .
C27 C28 H28 118.5 . .
C29 C28 H28 118.5 . .
C30 C29 C28 116(2) . .
C30 C29 H29 122.1 . .
C28 C29 H29 122.1 . .
C31 C30 C29 121.0(19) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C30 C31 C32 121.1(18) . .
C30 C31 H31 119.4 . .
C32 C31 H31 119.4 . .
C27 C32 C31 119.6(18) . .
C27 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
O31 C33 P5 107.3(15) . .
O31 C33 H33A 110.2 . .
P5 C33 H33A 110.2 . .
O31 C33 H33B 110.2 . .
P5 C33 H33B 110.2 . .
H33A C33 H33B 108.5 . .
C39 C34 C35 119.2(15) . .
C39 C34 P5 120.9(12) . .
C35 C34 P5 119.6(12) . .
C34 C35 C36 117(2) . .
C34 C35 H35 121.6 . .
C36 C35 H35 121.6 . .
C37 C36 C35 125(3) . .
C37 C36 H36 117.4 . .
C35 C36 H36 117.4 . .
C36 C37 C38 115(2) . .
C36 C37 H37 122.5 . .
C38 C37 H37 122.5 . .
C37 C38 C39 125(2) . .
C37 C38 H38 117.3 . .
C39 C38 H38 117.3 . .
C34 C39 C38 118.4(18) . .
C34 C39 H39 120.8 . .
C38 C39 H39 120.8 . .
O34 C40 P6 112.0(10) . .
O34 C40 H40A 109.2 . .
P6 C40 H40A 109.2 . .
O34 C40 H40B 109.2 . .
P6 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C42 C41 C46 120.0 . .
C42 C41 P6 118.3(6) . .
C46 C41 P6 121.7(6) . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
C48 C47 N1 107.3(18) . .
C48 C47 H47 126.3 . .
N1 C47 H47 126.3 . .
N2 C48 C47 108.5(18) . .
N2 C48 H48 125.7 . .
C47 C48 H48 125.7 . .
N2 C49 N1 107.5(14) . .
N2 C49 H49 126.2 . .
N1 C49 H49 126.2 . .
C55 C50 C51 122.3(15) . .
C55 C50 N1 119.1(15) . .
C51 C50 N1 118.7(14) . .
C50 C51 C52 118.9(15) . .
C50 C51 H51 120.6 . .
C52 C51 H51 120.6 . .
C51 C52 C53 121.2(16) . .
C51 C52 H52 119.4 . .
C53 C52 H52 119.4 . .
C52 C53 C54 115.4(14) . .
C52 C53 C56 121.6(15) . .
C54 C53 C56 122.9(13) . .
C55 C54 C53 123.5(14) . .
C55 C54 H54 118.3 . .
C53 C54 H54 118.3 . .
C50 C55 C54 118.8(15) . .
C50 C55 H55 120.6 . .
C54 C55 H55 120.6 . .
C61 C56 C57 115.7(14) . .
C61 C56 C53 122.3(14) . .
C57 C56 C53 122.0(13) . .
C58 C57 C56 120.0(15) . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C59 C58 C57 122.1(16) . .
C59 C58 H58 119.0 . .
C57 C58 H58 119.0 . .
C60 C59 C58 118.0(16) . .
C60 C59 H59 121.0 . .
C58 C59 H59 121.0 . .
C59 C60 C61 120.9(16) . .
C59 C60 H60 119.5 . .
C61 C60 H60 119.5 . .
C60 C61 C56 123.2(16) . .
C60 C61 H61 118.4 . .
C56 C61 H61 118.4 . .
C63 C62 N3 110.6(16) . .
C63 C62 H62A 124.7 . .
N3 C62 H62A 124.7 . .
C62 C63 N4 105.0(18) . .
C62 C63 H63 127.5 . .
N4 C63 H63 127.5 . .
N4 C64 N3 109.3(18) . .
N4 C64 H64 125.3 . .
N3 C64 H64 125.3 . .
C66 C65 C70 116.9(17) . .
C66 C65 N3 122.3(16) . .
C70 C65 N3 120.4(16) . .
C65 C66 C67 122.3(17) . .
C65 C66 H66 118.8 . .
C67 C66 H66 118.8 . .
C68 C67 C66 123.1(19) . .
C68 C67 H67 118.4 . .
C66 C67 H67 118.4 . .
C67 C68 C69 115(2) . .
C67 C68 C71 124.8(19) . .
C69 C68 C71 120.1(17) . .
C68 C69 C70 122.2(17) . .
C68 C69 H69 118.9 . .
C70 C69 H69 118.9 . .
C65 C70 C69 119.8(17) . .
C65 C70 H70 120.1 . .
C69 C70 H70 120.1 . .
C72 C71 C76 119.2(19) . .
C72 C71 C68 119.0(18) . .
C76 C71 C68 122(2) . .
C71 C72 C73 118.2(19) . .
C71 C72 H72 120.9 . .
C73 C72 H72 120.9 . .
C74 C73 C72 122(2) . .
C74 C73 H73 118.8 . .
C72 C73 H73 118.8 . .
C73 C74 C75 120(2) . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C74 C75 C76 118(2) . .
C74 C75 H75 120.9 . .
C76 C75 H75 120.9 . .
C75 C76 C71 122(2) . .
C75 C76 H76 119.1 . .
C71 C76 H76 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.754(7) .
U1 O2 1.766(7) .
U1 O5 2.314(7) .
U1 O32 2.321(7) 2_656
U1 O33 2.357(8) 1_655
U1 O4 2.457(8) .
U1 O3 2.480(7) .
U2 O10 1.752(7) .
U2 O11 1.766(7) .
U2 O13 2.308(7) .
U2 O12 2.321(7) .
U2 O21 2.333(7) .
U2 O9 2.448(8) .
U2 O8 2.498(7) .
U3 O18 1.744(9) .
U3 O19 1.760(8) .
U3 O14 2.323(7) 2_656
U3 O17 2.327(8) .
U3 O20 2.341(7) .
U3 O24 2.476(8) .
U3 O23 2.485(8) .
U4 O27 1.732(8) .
U4 O28 1.750(9) .
U4 O29 2.329(8) .
U4 O30 2.346(8) .
U4 O6 2.362(7) 1_455
U4 O26 2.476(9) .
U4 O25 2.491(8) .
P1 O6 1.481(8) .
P1 O5 1.524(7) .
P1 C6 1.792(12) .
P1 C5 1.822(12) .
P2 O12 1.508(8) .
P2 O14 1.514(8) .
P2 C13 1.783(12) .
P2 C12 1.841(13) .
P3 O20 1.492(8) .
P3 O21 1.526(7) .
P3 C20 1.771(12) .
P3 C19 1.826(13) .
P4 O17 1.498(8) .
P4 O13 1.501(8) .
P4 C27 1.797(12) .
P4 C26 1.831(12) .
P5 O30 1.487(9) .
P5 O32 1.503(8) .
P5 C34 1.782(13) .
P5 C33 1.898(18) .
P6 O29 1.500(8) .
P6 O33 1.518(8) .
P6 C40 1.807(13) .
P6 C41 1.813(7) .
O3 C2 1.262(13) .
O4 C1 1.263(13) .
O6 U4 2.362(7) 1_655
O7 C5 1.335(17) .
O7 H7B 0.8200 .
O8 C1 1.236(14) .
O9 C2 1.229(12) .
O14 U3 2.323(7) 2_646
O15 C12 1.362(15) .
O15 H15A 0.8200 .
O16 C26 1.420(15) .
O16 H16A 0.8200 .
O22 C19 1.333(17) .
O22 H22A 0.8200 .
O23 C4 1.263(14) .
O24 C3 1.285(13) .
O25 C3 1.215(13) .
O26 C4 1.233(14) .
O31 C33 1.208(14) .
O31 H31A 0.8200 .
O32 U1 2.321(7) 2_646
O33 U1 2.357(8) 1_455
O34 C40 1.418(15) .
O34 H34A 0.8200 .
N1 C49 1.370(16) .
N1 C47 1.388(19) .
N1 C50 1.419(18) .
N2 C48 1.324(19) .
N2 C49 1.329(18) .
N2 H2 0.8600 .
N3 C62 1.358(18) .
N3 C64 1.379(19) .
N3 C65 1.439(19) .
N4 C64 1.28(2) .
N4 C63 1.37(2) .
N4 H4A 0.8600 .
C1 C2 1.532(15) .
C3 C4 1.545(17) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C11 1.376(15) .
C6 C7 1.422(16) .
C7 C8 1.351(17) .
C7 H7 0.9300 .
C8 C9 1.392(18) .
C8 H8 0.9300 .
C9 C10 1.376(17) .
C9 H9 0.9300 .
C10 C11 1.374(16) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.352(18) .
C13 C14 1.383(18) .
C14 C15 1.42(2) .
C14 H14 0.9300 .
C15 C16 1.37(3) .
C15 H15 0.9300 .
C16 C17 1.29(3) .
C16 H16 0.9300 .
C17 C18 1.44(2) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.408(17) .
C20 C25 1.410(16) .
C21 C22 1.368(17) .
C21 H21 0.9300 .
C22 C23 1.356(17) .
C22 H22 0.9300 .
C23 C24 1.343(17) .
C23 H23 0.9300 .
C24 C25 1.382(16) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.33(2) .
C27 C32 1.366(18) .
C28 C29 1.42(2) .
C28 H28 0.9300 .
C29 C30 1.39(2) .
C29 H29 0.9300 .
C30 C31 1.31(3) .
C30 H30 0.9300 .
C31 C32 1.40(2) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C39 1.341(19) .
C34 C35 1.392(19) .
C35 C36 1.42(2) .
C35 H35 0.9300 .
C36 C37 1.29(3) .
C36 H36 0.9300 .
C37 C38 1.34(3) .
C37 H37 0.9300 .
C38 C39 1.38(2) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C42 H42 0.9300 .
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C44 H44 0.9300 .
C45 C46 1.3900 .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.34(2) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C55 1.345(18) .
C50 C51 1.38(2) .
C51 C52 1.40(2) .
C51 H51 0.9300 .
C52 C53 1.408(18) .
C52 H52 0.9300 .
C53 C54 1.411(19) .
C53 C56 1.441(19) .
C54 C55 1.374(19) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 C61 1.376(17) .
C56 C57 1.409(19) .
C57 C58 1.37(2) .
C57 H57 0.9300 .
C58 C59 1.366(18) .
C58 H58 0.9300 .
C59 C60 1.35(2) .
C59 H59 0.9300 .
C60 C61 1.36(2) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C62 C63 1.33(2) .
C62 H62A 0.9300 .
C63 H63 0.9300 .
C64 H64 0.9300 .
C65 C66 1.32(2) .
C65 C70 1.41(2) .
C66 C67 1.40(3) .
C66 H66 0.9300 .
C67 C68 1.36(2) .
C67 H67 0.9300 .
C68 C69 1.38(2) .
C68 C71 1.48(2) .
C69 C70 1.42(2) .
C69 H69 0.9300 .
C70 H70 0.9300 .
C71 C72 1.36(2) .
C71 C76 1.38(2) .
C72 C73 1.38(2) .
C72 H72 0.9300 .
C73 C74 1.35(2) .
C73 H73 0.9300 .
C74 C75 1.37(2) .
C74 H74 0.9300 .
C75 C76 1.38(2) .
C75 H75 0.9300 .
C76 H76 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O22 H22A O21 0.82 2.64 3.055(15) 113.1 .
O31 H31A O26 0.82 2.07 2.887(17) 173.1 .
O34 H34A O3 0.82 2.02 2.819(14) 164.8 1_455
N2 H2 O21 0.86 2.10 2.948(14) 167.3 1_554
N4 H4A O5 0.86 2.40 3.062(19) 133.8 3_776
N4 H4A O33 0.86 2.50 3.278(18) 150.7 3_676
