#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314954.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_4314954
loop_
_publ_author_name
'Ramaswamy Murugavel'
'Subramaniam Kuppuswamy'
'Nayanmoni Gogoi'
'Alexander Steiner'
_publ_section_title
;
 Assembling Discrete D4R Zeolite SBUs through Noncovalent Interactions.
 3.(1) Mediation by Butanols and 1,2-Bis(dimethylamino)ethane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2153
_journal_page_last               2162
_journal_paper_doi               10.1021/ic901932r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C70 H121 N2 O24 P5 Zn3'
_chemical_formula_sum            'C70 H121 N2 O24 P5 Zn3'
_chemical_formula_weight         1725.65
_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                 98.724(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0119(13)
_cell_length_b                   25.1888(18)
_cell_length_c                   19.3179(7)
_cell_measurement_temperature    150(2)
_cell_volume                     8663.1(9)
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Xcalibur CCD diffractometer'
_diffrn_measurement_method       ω
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36256
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8125
_exptl_absorpt_correction_T_min  0.7306
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         11175
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0111P)²+31.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                7469
_reflns_number_total             11175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901932r_si_001_4.cif
_cod_data_source_block           newrm165
_cod_database_code               4314954
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.52402(4) 0.05834(3) 0.68629(3) 0.02307(18) Uani 1 1 d . . .
Zn2 Zn 0.37239(4) 0.03362(3) 0.79263(3) 0.02267(18) Uani 1 1 d . . .
Zn3 Zn 0.31530(4) -0.05589(3) 0.64575(3) 0.02537(19) Uani 1 1 d . . .
P1 P 0.66659(9) 0.09633(7) 0.61040(7) 0.0291(4) Uani 1 1 d . . .
P2 P 0.47607(9) -0.05204(7) 0.72532(7) 0.0239(4) Uani 1 1 d . . .
P3 P 0.23643(9) -0.04107(7) 0.78778(7) 0.0271(4) Uani 1 1 d . . .
P4 P 0.34635(8) 0.06322(7) 0.63150(7) 0.0232(4) Uani 1 1 d . . .
P5 P 0.50441(9) 0.10582(7) 0.84219(7) 0.0268(4) Uani 1 1 d . . .
O1 O 0.5894(2) 0.08528(18) 0.62518(18) 0.0357(11) Uani 1 1 d . . .
O2 O 0.7169(2) 0.04723(19) 0.6303(2) 0.0443(12) Uani 1 1 d D . .
H2A H 0.742(3) 0.030(3) 0.599(2) 0.067 Uiso 1 1 d D . .
O3 O 0.6699(2) 0.11416(17) 0.53736(18) 0.0354(11) Uani 1 1 d . . .
O4 O 0.6985(2) 0.14049(17) 0.66631(18) 0.0333(11) Uani 1 1 d . . .
O5 O 0.5330(2) -0.01832(15) 0.69479(18) 0.0278(10) Uani 1 1 d . . .
O6 O 0.4406(2) -0.02494(16) 0.78139(18) 0.0284(10) Uani 1 1 d . . .
O7 O 0.4188(2) -0.07506(16) 0.66785(18) 0.0305(11) Uani 1 1 d . . .
O8 O 0.5216(2) -0.09999(16) 0.76704(17) 0.0283(10) Uani 1 1 d . . .
O9 O 0.2886(2) -0.00053(16) 0.82599(17) 0.0276(10) Uani 1 1 d . . .
O10 O 0.2526(2) -0.05745(18) 0.71729(18) 0.0379(11) Uani 1 1 d . . .
O11 O 0.2316(2) -0.09183(17) 0.83191(19) 0.0340(11) Uani 1 1 d . . .
H11 H 0.2227 -0.0834 0.8719 0.051 Uiso 1 1 calc R . .
O12 O 0.1552(2) -0.01544(16) 0.77510(18) 0.0287(10) Uani 1 1 d . . .
O13 O 0.4283(2) 0.06802(16) 0.62195(17) 0.0248(10) Uani 1 1 d . . .
O14 O 0.3351(2) 0.07122(16) 0.70632(17) 0.0272(10) Uani 1 1 d . . .
O15 O 0.3113(2) 0.01306(15) 0.59809(18) 0.0269(10) Uani 1 1 d . . .
O16 O 0.3021(2) 0.10841(15) 0.58386(17) 0.0220(9) Uani 1 1 d . . .
O17 O 0.5325(2) 0.08738(17) 0.77668(17) 0.0338(11) Uani 1 1 d . . .
O18 O 0.4326(2) 0.07930(16) 0.85685(17) 0.0280(10) Uani 1 1 d . . .
O19 O 0.5626(2) 0.10216(16) 0.90672(17) 0.0265(10) Uani 1 1 d . . .
O20 O 0.4868(2) 0.16735(16) 0.82643(17) 0.0285(10) Uani 1 1 d . . .
O21 O 0.2692(2) -0.10426(17) 0.57169(19) 0.0337(11) Uani 1 1 d . . .
H21 H 0.3010 -0.1165 0.5401 0.040 Uiso 1 1 calc R . .
C1 C 0.7585(4) 0.1742(3) 0.6552(3) 0.0395(18) Uani 1 1 d U . .
C2 C 0.8301(4) 0.1591(3) 0.6829(3) 0.050(2) Uani 1 1 d U . .
C3 C 0.8881(5) 0.1944(4) 0.6721(4) 0.064(2) Uani 1 1 d U . .
H3 H 0.9388 0.1861 0.6904 0.076 Uiso 1 1 calc R . .
C4 C 0.8718(5) 0.2401(4) 0.6357(4) 0.075(3) Uani 1 1 d U . .
H4 H 0.9118 0.2628 0.6276 0.089 Uiso 1 1 calc R . .
C5 C 0.8003(5) 0.2545(3) 0.6106(4) 0.058(2) Uani 1 1 d U . .
H5 H 0.7906 0.2873 0.5867 0.070 Uiso 1 1 calc R . .
C6 C 0.7410(4) 0.2210(3) 0.6198(3) 0.047(2) Uani 1 1 d U B .
C7 C 0.8494(4) 0.1104(3) 0.7278(4) 0.056(2) Uani 1 1 d U . .
H7 H 0.8015 0.0907 0.7295 0.067 Uiso 1 1 calc R . .
C8 C 0.8808(5) 0.1268(4) 0.8033(4) 0.087(3) Uani 1 1 d U . .
H8A H 0.9274 0.1469 0.8034 0.131 Uiso 1 1 calc R . .
H8B H 0.8912 0.0949 0.8323 0.131 Uiso 1 1 calc R . .
H8C H 0.8439 0.1489 0.8222 0.131 Uiso 1 1 calc R . .
C9 C 0.9020(5) 0.0732(4) 0.6978(6) 0.102(4) Uani 1 1 d U . .
H9A H 0.8798 0.0630 0.6501 0.154 Uiso 1 1 calc R . .
H9B H 0.9101 0.0414 0.7271 0.154 Uiso 1 1 calc R . .
H9C H 0.9501 0.0910 0.6965 0.154 Uiso 1 1 calc R . .
C10 C 0.6611(5) 0.2390(3) 0.5967(3) 0.058(2) Uani 1 1 d DU . .
H10 H 0.6281 0.2079 0.5816 0.069 Uiso 1 1 calc R A 1
C11 C 0.6396(8) 0.2639(6) 0.6637(6) 0.057(4) Uiso 0.535(12) 1 d PDU B 1
H11A H 0.6425 0.2369 0.7005 0.086 Uiso 0.535(12) 1 calc PR B 1
H11B H 0.5883 0.2778 0.6539 0.086 Uiso 0.535(12) 1 calc PR B 1
H11C H 0.6744 0.2930 0.6794 0.086 Uiso 0.535(12) 1 calc PR B 1
C12 C 0.6564(9) 0.2800(7) 0.5382(7) 0.068(5) Uiso 0.535(12) 1 d PDU B 1
H12A H 0.6040 0.2906 0.5240 0.102 Uiso 0.535(12) 1 calc PR B 1
H12B H 0.6760 0.2647 0.4980 0.102 Uiso 0.535(12) 1 calc PR B 1
H12C H 0.6863 0.3113 0.5550 0.102 Uiso 0.535(12) 1 calc PR B 1
C11' C 0.6300(10) 0.2876(7) 0.6291(10) 0.072(6) Uiso 0.465(12) 1 d PDU B 2
H11D H 0.5775 0.2929 0.6082 0.108 Uiso 0.465(12) 1 calc PR B 2
H11E H 0.6596 0.3189 0.6204 0.108 Uiso 0.465(12) 1 calc PR B 2
H11F H 0.6330 0.2823 0.6797 0.108 Uiso 0.465(12) 1 calc PR B 2
C12' C 0.6445(11) 0.2478(9) 0.5150(6) 0.076(6) Uiso 0.465(12) 1 d PDU B 2
H12D H 0.6627 0.2171 0.4912 0.113 Uiso 0.465(12) 1 calc PR B 2
H12E H 0.6702 0.2799 0.5027 0.113 Uiso 0.465(12) 1 calc PR B 2
H12F H 0.5903 0.2517 0.5003 0.113 Uiso 0.465(12) 1 calc PR B 2
C13 C 0.5649(4) -0.1364(3) 0.7350(3) 0.0288(16) Uani 1 1 d U . .
C14 C 0.5300(4) -0.1825(3) 0.7051(3) 0.0375(17) Uani 1 1 d U B .
C15 C 0.5736(5) -0.2182(3) 0.6753(3) 0.051(2) Uani 1 1 d U . .
H15 H 0.5512 -0.2494 0.6540 0.061 Uiso 1 1 calc R . .
C16 C 0.6475(5) -0.2095(3) 0.6759(4) 0.061(2) Uani 1 1 d U . .
H16 H 0.6762 -0.2345 0.6543 0.073 Uiso 1 1 calc R . .
C17 C 0.6818(4) -0.1655(3) 0.7068(4) 0.052(2) Uani 1 1 d U . .
H17 H 0.7342 -0.1608 0.7072 0.063 Uiso 1 1 calc R . .
C18 C 0.6416(4) -0.1269(3) 0.7380(3) 0.0393(18) Uani 1 1 d U . .
C19 C 0.4474(4) -0.1938(3) 0.7039(4) 0.055(2) Uani 1 1 d DU . .
H19 H 0.4240 -0.1605 0.7189 0.067 Uiso 1 1 calc R B 1
C20 C 0.4317(9) -0.2375(6) 0.7535(7) 0.070(5) Uiso 0.535(12) 1 d PDU B 1
H20A H 0.3773 -0.2424 0.7503 0.105 Uiso 0.535(12) 1 calc PR B 1
H20B H 0.4528 -0.2277 0.8016 0.105 Uiso 0.535(12) 1 calc PR B 1
H20C H 0.4547 -0.2707 0.7408 0.105 Uiso 0.535(12) 1 calc PR B 1
C21 C 0.4021(8) -0.2102(7) 0.6308(6) 0.068(5) Uiso 0.535(12) 1 d PDU B 1
H21A H 0.4101 -0.1837 0.5955 0.102 Uiso 0.535(12) 1 calc PR B 1
H21B H 0.3485 -0.2122 0.6343 0.102 Uiso 0.535(12) 1 calc PR B 1
H21C H 0.4196 -0.2450 0.6171 0.102 Uiso 0.535(12) 1 calc PR B 1
C20' C 0.4385(10) -0.2001(9) 0.7833(6) 0.072(6) Uiso 0.465(12) 1 d PDU B 2
H20D H 0.4521 -0.1667 0.8080 0.108 Uiso 0.465(12) 1 calc PR B 2
H20E H 0.4717 -0.2286 0.8043 0.108 Uiso 0.465(12) 1 calc PR B 2
H20F H 0.3863 -0.2090 0.7869 0.108 Uiso 0.465(12) 1 calc PR B 2
C21' C 0.4274(14) -0.2470(7) 0.6695(12) 0.116(9) Uiso 0.465(12) 1 d PDU B 2
H21D H 0.3741 -0.2545 0.6699 0.174 Uiso 0.465(12) 1 calc PR B 2
H21E H 0.4579 -0.2749 0.6954 0.174 Uiso 0.465(12) 1 calc PR B 2
H21F H 0.4374 -0.2462 0.6210 0.174 Uiso 0.465(12) 1 calc PR B 2
C22 C 0.6790(4) -0.0801(3) 0.7768(3) 0.0454(19) Uani 1 1 d U . .
H22A H 0.6415 -0.0506 0.7737 0.054 Uiso 1 1 calc R . .
C23 C 0.7027(5) -0.0933(4) 0.8543(4) 0.084(3) Uani 1 1 d U . .
H23A H 0.6600 -0.1086 0.8733 0.126 Uiso 1 1 calc R . .
H23B H 0.7193 -0.0609 0.8801 0.126 Uiso 1 1 calc R . .
H23C H 0.7441 -0.1190 0.8592 0.126 Uiso 1 1 calc R . .
C24 C 0.7473(5) -0.0598(4) 0.7466(4) 0.084(3) Uani 1 1 d U . .
H24A H 0.7886 -0.0853 0.7569 0.125 Uiso 1 1 calc R . .
H24B H 0.7630 -0.0254 0.7678 0.125 Uiso 1 1 calc R . .
H24C H 0.7342 -0.0556 0.6958 0.125 Uiso 1 1 calc R . .
C25 C 0.0941(3) -0.0279(3) 0.8084(3) 0.0317(16) Uani 1 1 d U . .
C26 C 0.0798(3) 0.0048(3) 0.8636(3) 0.0358(17) Uani 1 1 d U . .
C27 C 0.0159(4) -0.0072(3) 0.8928(4) 0.057(2) Uani 1 1 d U . .
H27 H 0.0046 0.0136 0.9309 0.068 Uiso 1 1 calc R . .
C28 C -0.0310(4) -0.0477(4) 0.8688(4) 0.061(2) Uani 1 1 d U . .
H28 H -0.0744 -0.0546 0.8898 0.073 Uiso 1 1 calc R . .
C29 C -0.0155(4) -0.0786(3) 0.8143(4) 0.055(2) Uani 1 1 d U . .
H29 H -0.0480 -0.1072 0.7983 0.066 Uiso 1 1 calc R . .
C30 C 0.0474(4) -0.0688(3) 0.7818(3) 0.0402(18) Uani 1 1 d U . .
C31 C 0.1297(4) 0.0512(3) 0.8900(3) 0.0389(18) Uani 1 1 d U . .
H31 H 0.1690 0.0545 0.8588 0.047 Uiso 1 1 calc R . .
C32 C 0.0863(4) 0.1021(3) 0.8850(4) 0.065(2) Uani 1 1 d U . .
H32A H 0.0628 0.1079 0.8364 0.098 Uiso 1 1 calc R . .
H32B H 0.1204 0.1317 0.9001 0.098 Uiso 1 1 calc R . .
H32C H 0.0473 0.1002 0.9152 0.098 Uiso 1 1 calc R . .
C33 C 0.1699(4) 0.0415(3) 0.9640(3) 0.067(2) Uani 1 1 d U . .
H33A H 0.2022 0.0720 0.9792 0.101 Uiso 1 1 calc R . .
H33B H 0.2006 0.0094 0.9648 0.101 Uiso 1 1 calc R . .
H33C H 0.1327 0.0371 0.9957 0.101 Uiso 1 1 calc R . .
C34 C 0.0609(4) -0.1010(3) 0.7186(3) 0.0447(19) Uani 1 1 d U . .
H34 H 0.1111 -0.0904 0.7071 0.054 Uiso 1 1 calc R . .
C35 C 0.0034(5) -0.0884(4) 0.6557(4) 0.090(3) Uani 1 1 d U . .
H35A H 0.0135 -0.1096 0.6157 0.135 Uiso 1 1 calc R . .
H35B H 0.0061 -0.0506 0.6445 0.135 Uiso 1 1 calc R . .
H35C H -0.0469 -0.0968 0.6661 0.135 Uiso 1 1 calc R . .
C36 C 0.0638(6) -0.1596(4) 0.7333(5) 0.096(3) Uani 1 1 d U . .
H36A H 0.1026 -0.1669 0.7735 0.144 Uiso 1 1 calc R . .
H36B H 0.0758 -0.1786 0.6922 0.144 Uiso 1 1 calc R . .
H36C H 0.0149 -0.1715 0.7438 0.144 Uiso 1 1 calc R . .
C37 C 0.2754(4) 0.1572(3) 0.6038(3) 0.0296(16) Uani 1 1 d U . .
C38 C 0.3214(4) 0.2017(3) 0.6018(3) 0.0323(16) Uani 1 1 d U . .
C39 C 0.2897(4) 0.2502(3) 0.6162(3) 0.0407(18) Uani 1 1 d U . .
H39 H 0.3190 0.2816 0.6157 0.049 Uiso 1 1 calc R . .
C40 C 0.2176(4) 0.2544(3) 0.6309(3) 0.050(2) Uani 1 1 d U . .
H40 H 0.1975 0.2880 0.6405 0.060 Uiso 1 1 calc R . .
C41 C 0.1750(4) 0.2092(3) 0.6317(3) 0.050(2) Uani 1 1 d U . .
H41 H 0.1248 0.2122 0.6408 0.060 Uiso 1 1 calc R . .
C42 C 0.2033(4) 0.1589(3) 0.6195(3) 0.0363(17) Uani 1 1 d U . .
C43 C 0.4013(3) 0.1979(3) 0.5878(3) 0.0339(16) Uani 1 1 d U . .
H43 H 0.4068 0.1628 0.5649 0.041 Uiso 1 1 calc R . .
C44 C 0.4547(4) 0.1980(3) 0.6568(3) 0.048(2) Uani 1 1 d U . .
H44A H 0.4522 0.2325 0.6798 0.073 Uiso 1 1 calc R . .
H44B H 0.5061 0.1918 0.6478 0.073 Uiso 1 1 calc R . .
H44C H 0.4403 0.1699 0.6872 0.073 Uiso 1 1 calc R . .
C45 C 0.4213(4) 0.2405(3) 0.5383(4) 0.055(2) Uani 1 1 d U . .
H45A H 0.3838 0.2408 0.4958 0.082 Uiso 1 1 calc R . .
H45B H 0.4710 0.2330 0.5257 0.082 Uiso 1 1 calc R . .
H45C H 0.4221 0.2752 0.5613 0.082 Uiso 1 1 calc R . .
C46 C 0.1548(4) 0.1112(3) 0.6255(3) 0.0397(18) Uani 1 1 d U . .
H46 H 0.1825 0.0795 0.6113 0.048 Uiso 1 1 calc R . .
C47 C 0.0797(4) 0.1131(3) 0.5783(4) 0.054(2) Uani 1 1 d U . .
H47A H 0.0515 0.1443 0.5901 0.082 Uiso 1 1 calc R . .
H47B H 0.0511 0.0809 0.5850 0.082 Uiso 1 1 calc R . .
H47C H 0.0878 0.1154 0.5294 0.082 Uiso 1 1 calc R . .
C48 C 0.1443(4) 0.1029(3) 0.7025(3) 0.060(2) Uani 1 1 d U . .
H48A H 0.1934 0.0971 0.7311 0.089 Uiso 1 1 calc R . .
H48B H 0.1121 0.0720 0.7059 0.089 Uiso 1 1 calc R . .
H48C H 0.1207 0.1345 0.7193 0.089 Uiso 1 1 calc R . .
C49 C 0.4791(3) 0.2028(2) 0.8809(3) 0.0282(15) Uani 1 1 d U . .
C50 C 0.5430(4) 0.2289(3) 0.9133(3) 0.0372(17) Uani 1 1 d U D .
C51 C 0.5340(4) 0.2633(3) 0.9676(4) 0.052(2) Uani 1 1 d U . .
H51 H 0.5765 0.2815 0.9917 0.063 Uiso 1 1 calc R . .
C52 C 0.4642(5) 0.2715(3) 0.9870(4) 0.057(2) Uani 1 1 d U . .
H52 H 0.4591 0.2950 1.0244 0.068 Uiso 1 1 calc R . .
C53 C 0.4023(4) 0.2460(3) 0.9527(4) 0.0455(19) Uani 1 1 d U . .
H53 H 0.3548 0.2522 0.9669 0.055 Uiso 1 1 calc R . .
C54 C 0.4072(4) 0.2111(3) 0.8972(3) 0.0344(16) Uani 1 1 d U . .
C55 C 0.6177(4) 0.2223(3) 0.8879(3) 0.0419(18) Uani 1 1 d DU . .
H55 H 0.6162 0.1928 0.8532 0.050 Uiso 1 1 calc R C 1
C56 C 0.6332(8) 0.2768(6) 0.8543(10) 0.054(6) Uiso 0.58(3) 1 d PDU D 1
H56A H 0.5930 0.2844 0.8155 0.082 Uiso 0.58(3) 1 calc PR D 1
H56B H 0.6814 0.2753 0.8368 0.082 Uiso 0.58(3) 1 calc PR D 1
H56C H 0.6348 0.3049 0.8897 0.082 Uiso 0.58(3) 1 calc PR D 1
C56' C 0.6268(12) 0.2544(12) 0.8218(12) 0.067(8) Uiso 0.42(3) 1 d PDU D 2
H56D H 0.5794 0.2540 0.7893 0.101 Uiso 0.42(3) 1 calc PR D 2
H56E H 0.6665 0.2385 0.7991 0.101 Uiso 0.42(3) 1 calc PR D 2
H56F H 0.6403 0.2911 0.8350 0.101 Uiso 0.42(3) 1 calc PR D 2
C57 C 0.6829(4) 0.2167(4) 0.9451(4) 0.074(3) Uani 1 1 d U D .
H57A H 0.6902 0.2500 0.9716 0.112 Uiso 1 1 calc R . .
H57B H 0.7283 0.2087 0.9248 0.112 Uiso 1 1 calc R . .
H57C H 0.6731 0.1879 0.9766 0.112 Uiso 1 1 calc R . .
C58 C 0.3379(4) 0.1871(3) 0.8559(4) 0.0459(19) Uani 1 1 d U . .
H58 H 0.3552 0.1613 0.8225 0.055 Uiso 1 1 calc R . .
C59 C 0.2914(5) 0.1563(4) 0.9003(4) 0.086(3) Uani 1 1 d U . .
H59A H 0.3228 0.1294 0.9271 0.129 Uiso 1 1 calc R . .
H59B H 0.2499 0.1389 0.8701 0.129 Uiso 1 1 calc R . .
H59C H 0.2713 0.1805 0.9325 0.129 Uiso 1 1 calc R . .
C60 C 0.2922(5) 0.2286(4) 0.8123(5) 0.094(3) Uani 1 1 d U . .
H60A H 0.2493 0.2117 0.7833 0.141 Uiso 1 1 calc R . .
H60B H 0.3236 0.2463 0.7820 0.141 Uiso 1 1 calc R . .
H60C H 0.2739 0.2549 0.8431 0.141 Uiso 1 1 calc R . .
C61 C 0.1954(5) -0.1227(4) 0.5601(4) 0.087(3) Uani 1 1 d . . .
H61A H 0.1840 -0.1406 0.6023 0.130 Uiso 1 1 calc R . .
H61B H 0.1892 -0.1478 0.5208 0.130 Uiso 1 1 calc R . .
H61C H 0.1610 -0.0927 0.5489 0.130 Uiso 1 1 calc R . .
O22 O 0.2986(3) -0.0685(3) 1.0791(3) 0.088(2) Uani 1 1 d . . .
H22 H 0.3397 -0.0848 1.0838 0.132 Uiso 1 1 calc R . .
C62 C 0.2769(5) -0.0629(5) 1.1402(5) 0.119(5) Uani 1 1 d . . .
H62A H 0.3181 -0.0480 1.1734 0.179 Uiso 1 1 calc R . .
H62B H 0.2627 -0.0976 1.1572 0.179 Uiso 1 1 calc R . .
H62C H 0.2336 -0.0389 1.1359 0.179 Uiso 1 1 calc R . .
O23 O 0.7774(3) 0.0012(2) 0.5306(2) 0.0531(14) Uani 1 1 d D . .
H23 H 0.7532 -0.0052 0.4908 0.080 Uiso 1 1 calc R . .
C63 C 0.8258(5) -0.0408(5) 0.5516(4) 0.113(4) Uani 1 1 d . . .
H63A H 0.8709 -0.0376 0.5291 0.169 Uiso 1 1 calc R . .
H63B H 0.8005 -0.0745 0.5377 0.169 Uiso 1 1 calc R . .
H63C H 0.8401 -0.0400 0.6026 0.169 Uiso 1 1 calc R . .
O24 O 0.2146(3) -0.0950(2) 0.9606(2) 0.0590(15) Uani 1 1 d . . .
H24 H 0.2429 -0.0866 0.9976 0.089 Uiso 1 1 calc R . .
C64 C 0.1441(2) -0.11048(17) 0.97658(19) 0.062(2) Uani 1 1 d . . .
H64A H 0.1502 -0.1416 1.0074 0.093 Uiso 1 1 calc R . .
H64B H 0.1107 -0.1194 0.9332 0.093 Uiso 1 1 calc R . .
H64C H 0.1223 -0.0813 1.0002 0.093 Uiso 1 1 calc R . .
N1 N 0.4604(2) 0.06942(17) 0.48512(19) 0.0272(13) Uani 1 1 d R . .
H1 H 0.4539 0.0740 0.5316 0.033 Uiso 1 1 calc R . .
C65 C 0.3851(3) 0.0602(3) 0.4437(3) 0.0405(18) Uani 1 1 d . . .
H65A H 0.3904 0.0530 0.3948 0.061 Uiso 1 1 calc R . .
H65B H 0.3539 0.0919 0.4459 0.061 Uiso 1 1 calc R . .
H65C H 0.3613 0.0298 0.4630 0.061 Uiso 1 1 calc R . .
C66 C 0.5131(3) 0.0240(2) 0.4824(3) 0.0249(14) Uani 1 1 d . . .
H66A H 0.5638 0.0342 0.5060 0.030 Uiso 1 1 calc R . .
H66B H 0.5166 0.0156 0.4330 0.030 Uiso 1 1 calc R . .
C67 C 0.4938(4) 0.1190(2) 0.4621(3) 0.0333(17) Uani 1 1 d . . .
H67A H 0.5390 0.1279 0.4951 0.050 Uiso 1 1 calc R . .
H67B H 0.4573 0.1480 0.4608 0.050 Uiso 1 1 calc R . .
H67C H 0.5073 0.1138 0.4153 0.050 Uiso 1 1 calc R . .
N2 N 0.5222(3) 0.0729(3) 1.0227(3) 0.0468(17) Uani 1 1 d . . .
H2 H 0.5305 0.0805 0.9774 0.056 Uiso 1 1 calc R . .
C68 C 0.5959(4) 0.0739(4) 1.0685(3) 0.072(3) Uani 1 1 d . . .
H68A H 0.6281 0.0459 1.0541 0.108 Uiso 1 1 calc R . .
H68B H 0.5886 0.0680 1.1171 0.108 Uiso 1 1 calc R . .
H68C H 0.6198 0.1085 1.0646 0.108 Uiso 1 1 calc R . .
C69 C 0.4736(5) 0.1147(4) 1.0440(4) 0.077(3) Uani 1 1 d . . .
H69A H 0.4249 0.1138 1.0135 0.115 Uiso 1 1 calc R . .
H69B H 0.4972 0.1494 1.0401 0.115 Uiso 1 1 calc R . .
H69C H 0.4662 0.1088 1.0926 0.115 Uiso 1 1 calc R . .
C70 C 0.4835(5) 0.0207(3) 1.0209(4) 0.068(3) Uani 1 1 d . . .
H70A H 0.4301 0.0257 1.0009 0.082 Uiso 1 1 calc R . .
H70B H 0.4855 0.0077 1.0695 0.082 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O17 Zn1 O1 117.70(17) . . ?
O17 Zn1 O5 108.34(17) . . ?
O1 Zn1 O5 110.70(17) . . ?
O17 Zn1 O13 118.37(16) . . ?
O1 Zn1 O13 97.34(15) . . ?
O5 Zn1 O13 103.23(16) . . ?
O18 Zn2 O9 116.61(15) . . ?
O18 Zn2 O14 110.62(17) . . ?
O9 Zn2 O14 108.49(16) . . ?
O18 Zn2 O6 102.91(17) . . ?
O9 Zn2 O6 103.73(17) . . ?
O14 Zn2 O6 114.42(15) . . ?
O7 Zn3 O10 119.76(16) . . ?
O7 Zn3 O15 107.09(17) . . ?
O10 Zn3 O15 111.92(18) . . ?
O7 Zn3 O21 107.24(17) . . ?
O10 Zn3 O21 106.42(17) . . ?
O15 Zn3 O21 103.05(16) . . ?
O1 P1 O3 114.3(2) . . ?
O1 P1 O2 109.4(3) . . ?
O3 P1 O2 111.7(2) . . ?
O1 P1 O4 104.6(2) . . ?
O3 P1 O4 111.6(2) . . ?
O2 P1 O4 104.6(2) . . ?
O6 P2 O7 112.7(2) . . ?
O6 P2 O5 114.3(2) . . ?
O7 P2 O5 110.8(2) . . ?
O6 P2 O8 102.8(2) . . ?
O7 P2 O8 108.7(2) . . ?
O5 P2 O8 107.0(2) . . ?
O10 P3 O9 116.2(2) . . ?
O10 P3 O11 108.0(3) . . ?
O9 P3 O11 112.0(2) . . ?
O10 P3 O12 106.0(2) . . ?
O9 P3 O12 107.0(2) . . ?
O11 P3 O12 107.2(2) . . ?
O14 P4 O15 114.4(2) . . ?
O14 P4 O13 112.4(2) . . ?
O15 P4 O13 111.4(2) . . ?
O14 P4 O16 109.3(2) . . ?
O15 P4 O16 102.1(2) . . ?
O13 P4 O16 106.4(2) . . ?
O19 P5 O17 113.4(2) . . ?
O19 P5 O18 108.9(2) . . ?
O17 P5 O18 115.1(2) . . ?
O19 P5 O20 108.0(2) . . ?
O17 P5 O20 102.7(2) . . ?
O18 P5 O20 108.1(2) . . ?
P1 O1 Zn1 149.9(3) . . ?
P1 O2 H2A 123(4) . . ?
C1 O4 P1 121.3(3) . . ?
P2 O5 Zn1 122.4(2) . . ?
P2 O6 Zn2 140.1(2) . . ?
P2 O7 Zn3 127.0(2) . . ?
C13 O8 P2 123.0(3) . . ?
P3 O9 Zn2 126.9(2) . . ?
P3 O10 Zn3 150.6(3) . . ?
P3 O11 H11 109.5 . . ?
C25 O12 P3 127.8(4) . . ?
P4 O13 Zn1 133.1(2) . . ?
P4 O14 Zn2 132.8(2) . . ?
P4 O15 Zn3 123.8(2) . . ?
C37 O16 P4 129.1(3) . . ?
P5 O17 Zn1 155.7(3) . . ?
P5 O18 Zn2 124.1(2) . . ?
C49 O20 P5 120.8(3) . . ?
C61 O21 Zn3 127.7(4) . . ?
C61 O21 H21 116.2 . . ?
Zn3 O21 H21 116.2 . . ?
C2 C1 C6 124.1(7) . . ?
C2 C1 O4 118.0(7) . . ?
C6 C1 O4 117.8(6) . . ?
C1 C2 C3 116.2(7) . . ?
C1 C2 C7 124.6(7) . . ?
C3 C2 C7 119.0(7) . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 122.1(8) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 117.4(7) . . ?
C1 C6 C10 122.6(7) . . ?
C5 C6 C10 119.8(7) . . ?
C9 C7 C2 112.7(7) . . ?
C9 C7 C8 111.6(7) . . ?
C2 C7 C8 110.3(7) . . ?
C9 C7 H7 107.3 . . ?
C2 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 111.4(8) . . ?
C6 C10 C11' 120.9(9) . . ?
C12 C10 C11' 77.1(10) . . ?
C6 C10 C11 102.9(8) . . ?
C12 C10 C11 110.7(10) . . ?
C11' C10 C11 33.9(8) . . ?
C6 C10 C12' 111.4(9) . . ?
C12 C10 C12' 35.1(8) . . ?
C11' C10 C12' 105.9(11) . . ?
C11 C10 C12' 138.6(11) . . ?
C6 C10 H10 110.5 . . ?
C12 C10 H10 110.5 . . ?
C11' C10 H10 120.7 . . ?
C11 C10 H10 110.5 . . ?
C12' C10 H10 78.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11' H11D 109.5 . . ?
C10 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10 C12' H12D 109.5 . . ?
C10 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C18 C13 C14 122.5(6) . . ?
C18 C13 O8 118.8(6) . . ?
C14 C13 O8 118.6(5) . . ?
C15 C14 C13 117.7(7) . . ?
C15 C14 C19 119.6(7) . . ?
C13 C14 C19 122.7(6) . . ?
C16 C15 C14 121.2(8) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.1(7) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 121.6(7) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 115.9(7) . . ?
C13 C18 C22 121.5(6) . . ?
C17 C18 C22 122.5(7) . . ?
C20 C19 C14 113.9(8) . . ?
C20 C19 C21' 65.1(10) . . ?
C14 C19 C21' 109.9(11) . . ?
C20 C19 C20' 41.7(8) . . ?
C14 C19 C20' 104.4(8) . . ?
C21' C19 C20' 106.5(11) . . ?
C20 C19 C21 104.7(9) . . ?
C14 C19 C21 116.0(7) . . ?
C21' C19 C21 47.0(10) . . ?
C20' C19 C21 137.0(10) . . ?
C20 C19 H19 107.3 . . ?
C14 C19 H19 107.3 . . ?
C21' C19 H19 141.8 . . ?
C20' C19 H19 72.1 . . ?
C21 C19 H19 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20' H20D 109.5 . . ?
C19 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19 C21' H21D 109.5 . . ?
C19 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C18 C22 C24 113.5(6) . . ?
C18 C22 C23 110.7(6) . . ?
C24 C22 C23 109.0(6) . . ?
C18 C22 H22A 107.8 . . ?
C24 C22 H22A 107.8 . . ?
C23 C22 H22A 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 O12 118.5(5) . . ?
C30 C25 C26 123.4(6) . . ?
O12 C25 C26 117.9(6) . . ?
C27 C26 C25 116.2(6) . . ?
C27 C26 C31 121.1(6) . . ?
C25 C26 C31 122.7(5) . . ?
C28 C27 C26 122.3(7) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C29 119.9(7) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 121.2(7) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 117.1(6) . . ?
C25 C30 C34 122.5(6) . . ?
C29 C30 C34 120.4(7) . . ?
C32 C31 C26 111.2(6) . . ?
C32 C31 C33 111.5(6) . . ?
C26 C31 C33 111.5(6) . . ?
C32 C31 H31 107.5 . . ?
C26 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 111.1(7) . . ?
C36 C34 C30 112.3(6) . . ?
C35 C34 C30 111.2(6) . . ?
C36 C34 H34 107.3 . . ?
C35 C34 H34 107.3 . . ?
C30 C34 H34 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 O16 117.7(6) . . ?
C42 C37 C38 124.3(6) . . ?
O16 C37 C38 117.9(5) . . ?
C39 C38 C37 115.8(6) . . ?
C39 C38 C43 121.5(6) . . ?
C37 C38 C43 122.7(6) . . ?
C40 C39 C38 122.4(7) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C41 C40 C39 119.1(7) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 122.0(7) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C41 116.4(7) . . ?
C37 C42 C46 124.8(6) . . ?
C41 C42 C46 118.8(6) . . ?
C38 C43 C45 113.1(6) . . ?
C38 C43 C44 109.7(5) . . ?
C45 C43 C44 111.8(6) . . ?
C38 C43 H43 107.3 . . ?
C45 C43 H43 107.3 . . ?
C44 C43 H43 107.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C47 113.9(6) . . ?
C42 C46 C48 109.9(6) . . ?
C47 C46 C48 110.9(6) . . ?
C42 C46 H46 107.3 . . ?
C47 C46 H46 107.3 . . ?
C48 C46 H46 107.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 124.1(6) . . ?
C50 C49 O20 118.0(5) . . ?
C54 C49 O20 117.8(5) . . ?
C51 C50 C49 116.9(6) . . ?
C51 C50 C55 121.7(6) . . ?
C49 C50 C55 121.3(6) . . ?
C52 C51 C50 120.8(7) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 120.6(7) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 121.6(7) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C49 C54 C53 115.9(6) . . ?
C49 C54 C58 123.0(6) . . ?
C53 C54 C58 121.0(6) . . ?
C57 C55 C50 114.2(6) . . ?
C57 C55 C56' 119.5(11) . . ?
C50 C55 C56' 115.1(9) . . ?
C57 C55 C56 102.8(8) . . ?
C50 C55 C56 105.2(8) . . ?
C56' C55 C56 31.4(9) . . ?
C57 C55 H55 111.4 . . ?
C50 C55 H55 111.4 . . ?
C56' C55 H55 80.2 . . ?
C56 C55 H55 111.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56' H56D 109.5 . . ?
C55 C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C55 C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C54 113.3(6) . . ?
C59 C58 C60 111.9(7) . . ?
C54 C58 C60 111.0(7) . . ?
C59 C58 H58 106.7 . . ?
C54 C58 H58 106.7 . . ?
C60 C58 H58 106.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O21 C61 H61A 109.5 . . ?
O21 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O21 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 O22 H22 109.5 . . ?
O22 C62 H62A 109.5 . . ?
O22 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O22 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 O23 H23 109.5 . . ?
O23 C63 H63A 109.5 . . ?
O23 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O23 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 O24 H24 109.5 . . ?
O24 C64 H64A 109.5 . . ?
O24 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O24 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 N1 C65 110.4(4) . . ?
C67 N1 C66 110.2(4) . . ?
C65 N1 C66 113.3(4) . . ?
C67 N1 H1 107.6 . . ?
C65 N1 H1 107.6 . . ?
C66 N1 H1 107.6 . . ?
N1 C65 H65A 109.5 . . ?
N1 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N1 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N1 C66 C66 111.0(5) . 3_656 ?
N1 C66 H66A 109.4 . . ?
C66 C66 H66A 109.4 3_656 . ?
N1 C66 H66B 109.4 . . ?
C66 C66 H66B 109.4 3_656 . ?
H66A C66 H66B 108.0 . . ?
N1 C67 H67A 109.5 . . ?
N1 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N1 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 N2 C68 109.8(6) . . ?
C69 N2 C70 110.1(6) . . ?
C68 N2 C70 113.8(6) . . ?
C69 N2 H2 107.6 . . ?
C68 N2 H2 107.6 . . ?
C70 N2 H2 107.6 . . ?
N2 C68 H68A 109.5 . . ?
N2 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N2 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2 C69 H69A 109.5 . . ?
N2 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N2 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N2 C70 C70 114.0(8) . 3_657 ?
N2 C70 H70A 108.7 . . ?
C70 C70 H70A 108.7 3_657 . ?
N2 C70 H70B 108.7 . . ?
C70 C70 H70B 108.7 3_657 . ?
H70A C70 H70B 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O17 1.878(3) . ?
Zn1 O1 1.913(4) . ?
Zn1 O5 1.943(4) . ?
Zn1 O13 1.982(4) . ?
Zn2 O18 1.905(4) . ?
Zn2 O9 1.931(4) . ?
Zn2 O14 1.946(3) . ?
Zn2 O6 1.953(4) . ?
Zn3 O7 1.910(4) . ?
Zn3 O10 1.913(3) . ?
Zn3 O15 1.962(4) . ?
Zn3 O21 1.965(4) . ?
P1 O1 1.488(4) . ?
P1 O3 1.491(4) . ?
P1 O2 1.547(5) . ?
P1 O4 1.596(4) . ?
P2 O6 1.502(4) . ?
P2 O7 1.512(4) . ?
P2 O5 1.518(4) . ?
P2 O8 1.607(4) . ?
P3 O10 1.493(4) . ?
P3 O9 1.503(4) . ?
P3 O11 1.547(4) . ?
P3 O12 1.584(4) . ?
P4 O14 1.503(4) . ?
P4 O15 1.513(4) . ?
P4 O13 1.519(4) . ?
P4 O16 1.598(4) . ?
P5 O19 1.505(4) . ?
P5 O17 1.505(4) . ?
P5 O18 1.521(4) . ?
P5 O20 1.602(4) . ?
O2 H2A 0.911(15) . ?
O4 C1 1.416(7) . ?
O8 C13 1.406(7) . ?
O11 H11 0.8400 . ?
O12 C25 1.393(7) . ?
O16 C37 1.396(7) . ?
O20 C49 1.402(6) . ?
O21 C61 1.394(8) . ?
O21 H21 0.9500 . ?
C1 C2 1.372(9) . ?
C1 C6 1.377(10) . ?
C2 C3 1.410(10) . ?
C2 C7 1.513(10) . ?
C3 C4 1.358(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.355(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(10) . ?
C5 H5 0.9500 . ?
C6 C10 1.509(10) . ?
C7 C9 1.511(11) . ?
C7 C8 1.537(9) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.525(11) . ?
C10 C11' 1.521(12) . ?
C10 C11 1.541(11) . ?
C10 C12' 1.577(12) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 C18 1.395(9) . ?
C13 C14 1.403(9) . ?
C14 C15 1.374(9) . ?
C14 C19 1.511(9) . ?
C15 C16 1.348(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.362(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(9) . ?
C17 H17 0.9500 . ?
C18 C22 1.502(10) . ?
C19 C20 1.516(11) . ?
C19 C21' 1.516(13) . ?
C19 C20' 1.574(11) . ?
C19 C21 1.576(11) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 C24 1.526(10) . ?
C22 C23 1.531(9) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.379(9) . ?
C25 C26 1.402(8) . ?
C26 C27 1.388(9) . ?
C26 C31 1.516(9) . ?
C27 C28 1.360(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(9) . ?
C29 H29 0.9500 . ?
C30 C34 1.515(9) . ?
C31 C32 1.499(10) . ?
C31 C33 1.521(8) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.502(11) . ?
C34 C35 1.506(9) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.378(8) . ?
C37 C38 1.397(9) . ?
C38 C39 1.395(9) . ?
C38 C43 1.507(9) . ?
C39 C40 1.376(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(9) . ?
C41 H41 0.9500 . ?
C42 C46 1.502(9) . ?
C43 C45 1.518(8) . ?
C43 C44 1.521(8) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.513(9) . ?
C46 C48 1.541(8) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.390(8) . ?
C49 C54 1.394(8) . ?
C50 C51 1.389(9) . ?
C50 C55 1.510(9) . ?
C51 C52 1.381(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.401(9) . ?
C53 H53 0.9500 . ?
C54 C58 1.503(9) . ?
C55 C57 1.492(9) . ?
C55 C56' 1.541(14) . ?
C55 C56 1.561(12) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.500(10) . ?
C58 C60 1.508(10) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O22 C62 1.307(9) . ?
O22 H22 0.8400 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O23 C63 1.392(10) . ?
O23 H23 0.8400 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O24 C64 1.407(6) . ?
O24 H24 0.8400 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N1 C67 1.483(7) . ?
N1 C65 1.485(7) . ?
N1 C66 1.491(7) . ?
N1 H1 0.9300 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C66 1.500(11) 3_656 ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
N2 C69 1.468(9) . ?
N2 C68 1.479(8) . ?
N2 C70 1.485(10) . ?
N2 H2 0.9300 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C70 1.496(15) 3_657 ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Zn1 171.5(5) . . . . ?
O2 P1 O1 Zn1 45.4(6) . . . . ?
O4 P1 O1 Zn1 -66.2(6) . . . . ?
O17 Zn1 O1 P1 56.9(6) . . . . ?
O5 Zn1 O1 P1 -68.5(6) . . . . ?
O13 Zn1 O1 P1 -175.6(6) . . . . ?
O1 P1 O4 C1 -158.2(5) . . . . ?
O3 P1 O4 C1 -34.1(6) . . . . ?
O2 P1 O4 C1 86.8(5) . . . . ?
O6 P2 O5 Zn1 -32.2(3) . . . . ?
O7 P2 O5 Zn1 96.5(3) . . . . ?
O8 P2 O5 Zn1 -145.2(2) . . . . ?
O17 Zn1 O5 P2 64.3(3) . . . . ?
O1 Zn1 O5 P2 -165.3(2) . . . . ?
O13 Zn1 O5 P2 -62.0(3) . . . . ?
O7 P2 O6 Zn2 -60.1(5) . . . . ?
O5 P2 O6 Zn2 67.7(4) . . . . ?
O8 P2 O6 Zn2 -176.8(4) . . . . ?
O18 Zn2 O6 P2 -119.7(4) . . . . ?
O9 Zn2 O6 P2 118.3(4) . . . . ?
O14 Zn2 O6 P2 0.3(5) . . . . ?
O6 P2 O7 Zn3 19.9(4) . . . . ?
O5 P2 O7 Zn3 -109.7(3) . . . . ?
O8 P2 O7 Zn3 133.1(3) . . . . ?
O10 Zn3 O7 P2 -53.9(4) . . . . ?
O15 Zn3 O7 P2 74.9(3) . . . . ?
O21 Zn3 O7 P2 -175.1(3) . . . . ?
O6 P2 O8 C13 -179.4(4) . . . . ?
O7 P2 O8 C13 61.0(5) . . . . ?
O5 P2 O8 C13 -58.7(5) . . . . ?
O10 P3 O9 Zn2 1.6(4) . . . . ?
O11 P3 O9 Zn2 126.3(3) . . . . ?
O12 P3 O9 Zn2 -116.5(3) . . . . ?
O18 Zn2 O9 P3 -175.2(3) . . . . ?
O14 Zn2 O9 P3 59.1(3) . . . . ?
O6 Zn2 O9 P3 -62.9(3) . . . . ?
O9 P3 O10 Zn3 6.6(7) . . . . ?
O11 P3 O10 Zn3 -120.1(6) . . . . ?
O12 P3 O10 Zn3 125.3(6) . . . . ?
O7 Zn3 O10 P3 54.5(7) . . . . ?
O15 Zn3 O10 P3 -72.0(6) . . . . ?
O21 Zn3 O10 P3 176.1(6) . . . . ?
O10 P3 O12 C25 128.0(5) . . . . ?
O9 P3 O12 C25 -107.4(5) . . . . ?
O11 P3 O12 C25 12.9(5) . . . . ?
O14 P4 O13 Zn1 24.4(4) . . . . ?
O15 P4 O13 Zn1 -105.6(3) . . . . ?
O16 P4 O13 Zn1 143.9(3) . . . . ?
O17 Zn1 O13 P4 -43.9(4) . . . . ?
O1 Zn1 O13 P4 -170.9(3) . . . . ?
O5 Zn1 O13 P4 75.7(3) . . . . ?
O15 P4 O14 Zn2 67.6(4) . . . . ?
O13 P4 O14 Zn2 -60.8(4) . . . . ?
O16 P4 O14 Zn2 -178.6(3) . . . . ?
O18 Zn2 O14 P4 117.9(3) . . . . ?
O9 Zn2 O14 P4 -113.0(3) . . . . ?
O6 Zn2 O14 P4 2.3(4) . . . . ?
O14 P4 O15 Zn3 -42.0(3) . . . . ?
O13 P4 O15 Zn3 86.8(3) . . . . ?
O16 P4 O15 Zn3 -160.0(2) . . . . ?
O7 Zn3 O15 P4 -61.6(3) . . . . ?
O10 Zn3 O15 P4 71.5(3) . . . . ?
O21 Zn3 O15 P4 -174.5(3) . . . . ?
O14 P4 O16 C37 18.5(5) . . . . ?
O15 P4 O16 C37 140.1(5) . . . . ?
O13 P4 O16 C37 -103.0(5) . . . . ?
O19 P5 O17 Zn1 151.8(6) . . . . ?
O18 P5 O17 Zn1 25.4(8) . . . . ?
O20 P5 O17 Zn1 -91.9(7) . . . . ?
O1 Zn1 O17 P5 146.0(7) . . . . ?
O5 Zn1 O17 P5 -87.5(7) . . . . ?
O13 Zn1 O17 P5 29.4(8) . . . . ?
O19 P5 O18 Zn2 -137.4(3) . . . . ?
O17 P5 O18 Zn2 -8.7(4) . . . . ?
O20 P5 O18 Zn2 105.5(3) . . . . ?
O9 Zn2 O18 P5 174.6(3) . . . . ?
O14 Zn2 O18 P5 -60.8(3) . . . . ?
O6 Zn2 O18 P5 61.8(3) . . . . ?
O19 P5 O20 C49 -42.2(5) . . . . ?
O17 P5 O20 C49 -162.3(4) . . . . ?
O18 P5 O20 C49 75.5(4) . . . . ?
O7 Zn3 O21 C61 148.6(6) . . . . ?
O10 Zn3 O21 C61 19.3(7) . . . . ?
O15 Zn3 O21 C61 -98.6(6) . . . . ?
P1 O4 C1 C2 -93.6(6) . . . . ?
P1 O4 C1 C6 89.0(6) . . . . ?
C6 C1 C2 C3 -1.3(10) . . . . ?
O4 C1 C2 C3 -178.5(6) . . . . ?
C6 C1 C2 C7 173.8(6) . . . . ?
O4 C1 C2 C7 -3.4(10) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
C7 C2 C3 C4 -175.8(7) . . . . ?
C2 C3 C4 C5 2.1(13) . . . . ?
C3 C4 C5 C6 -2.1(13) . . . . ?
C2 C1 C6 C5 1.4(10) . . . . ?
O4 C1 C6 C5 178.5(5) . . . . ?
C2 C1 C6 C10 -173.4(6) . . . . ?
O4 C1 C6 C10 3.8(9) . . . . ?
C4 C5 C6 C1 0.4(10) . . . . ?
C4 C5 C6 C10 175.3(7) . . . . ?
C1 C2 C7 C9 122.6(8) . . . . ?
C3 C2 C7 C9 -62.4(9) . . . . ?
C1 C2 C7 C8 -111.9(8) . . . . ?
C3 C2 C7 C8 63.1(9) . . . . ?
C1 C6 C10 C12 -159.8(9) . . . . ?
C5 C6 C10 C12 25.5(11) . . . . ?
C1 C6 C10 C11' 112.8(12) . . . . ?
C5 C6 C10 C11' -61.8(12) . . . . ?
C1 C6 C10 C11 81.6(10) . . . . ?
C5 C6 C10 C11 -93.1(9) . . . . ?
C1 C6 C10 C12' -122.0(11) . . . . ?
C5 C6 C10 C12' 63.4(12) . . . . ?
P2 O8 C13 C18 94.5(6) . . . . ?
P2 O8 C13 C14 -89.4(6) . . . . ?
C18 C13 C14 C15 -2.8(9) . . . . ?
O8 C13 C14 C15 -178.7(5) . . . . ?
C18 C13 C14 C19 178.0(6) . . . . ?
O8 C13 C14 C19 2.0(8) . . . . ?
C13 C14 C15 C16 1.1(10) . . . . ?
C19 C14 C15 C16 -179.6(7) . . . . ?
C14 C15 C16 C17 0.9(12) . . . . ?
C15 C16 C17 C18 -1.3(12) . . . . ?
C14 C13 C18 C17 2.4(9) . . . . ?
O8 C13 C18 C17 178.3(5) . . . . ?
C14 C13 C18 C22 -173.6(6) . . . . ?
O8 C13 C18 C22 2.3(8) . . . . ?
C16 C17 C18 C13 -0.4(10) . . . . ?
C16 C17 C18 C22 175.6(6) . . . . ?
C15 C14 C19 C20 72.7(10) . . . . ?
C13 C14 C19 C20 -108.0(10) . . . . ?
C15 C14 C19 C21' 2.0(13) . . . . ?
C13 C14 C19 C21' -178.8(11) . . . . ?
C15 C14 C19 C20' 115.9(10) . . . . ?
C13 C14 C19 C20' -64.9(11) . . . . ?
C15 C14 C19 C21 -49.0(11) . . . . ?
C13 C14 C19 C21 130.3(9) . . . . ?
C13 C18 C22 C24 -150.9(6) . . . . ?
C17 C18 C22 C24 33.3(9) . . . . ?
C13 C18 C22 C23 86.1(8) . . . . ?
C17 C18 C22 C23 -89.6(8) . . . . ?
P3 O12 C25 C30 -86.5(6) . . . . ?
P3 O12 C25 C26 98.7(6) . . . . ?
C30 C25 C26 C27 2.0(10) . . . . ?
O12 C25 C26 C27 176.5(6) . . . . ?
C30 C25 C26 C31 -177.0(6) . . . . ?
O12 C25 C26 C31 -2.5(9) . . . . ?
C25 C26 C27 C28 -1.0(11) . . . . ?
C31 C26 C27 C28 178.1(7) . . . . ?
C26 C27 C28 C29 0.5(12) . . . . ?
C27 C28 C29 C30 -1.0(12) . . . . ?
O12 C25 C30 C29 -177.0(6) . . . . ?
C26 C25 C30 C29 -2.5(10) . . . . ?
O12 C25 C30 C34 1.0(9) . . . . ?
C26 C25 C30 C34 175.4(6) . . . . ?
C28 C29 C30 C25 1.9(11) . . . . ?
C28 C29 C30 C34 -176.0(7) . . . . ?
C27 C26 C31 C32 -57.3(8) . . . . ?
C25 C26 C31 C32 121.7(7) . . . . ?
C27 C26 C31 C33 67.8(8) . . . . ?
C25 C26 C31 C33 -113.1(7) . . . . ?
C25 C30 C34 C36 125.9(8) . . . . ?
C29 C30 C34 C36 -56.2(9) . . . . ?
C25 C30 C34 C35 -108.9(8) . . . . ?
C29 C30 C34 C35 69.0(9) . . . . ?
P4 O16 C37 C42 -90.6(6) . . . . ?
P4 O16 C37 C38 93.8(6) . . . . ?
C42 C37 C38 C39 -0.8(8) . . . . ?
O16 C37 C38 C39 174.4(5) . . . . ?
C42 C37 C38 C43 177.0(5) . . . . ?
O16 C37 C38 C43 -7.7(8) . . . . ?
C37 C38 C39 C40 -0.4(9) . . . . ?
C43 C38 C39 C40 -178.2(6) . . . . ?
C38 C39 C40 C41 0.0(10) . . . . ?
C39 C40 C41 C42 1.5(10) . . . . ?
O16 C37 C42 C41 -173.1(5) . . . . ?
C38 C37 C42 C41 2.2(9) . . . . ?
O16 C37 C42 C46 8.1(8) . . . . ?
C38 C37 C42 C46 -176.6(6) . . . . ?
C40 C41 C42 C37 -2.5(9) . . . . ?
C40 C41 C42 C46 176.4(6) . . . . ?
C39 C38 C43 C45 -44.8(8) . . . . ?
C37 C38 C43 C45 137.5(6) . . . . ?
C39 C38 C43 C44 80.8(7) . . . . ?
C37 C38 C43 C44 -96.9(7) . . . . ?
C37 C42 C46 C47 -124.4(7) . . . . ?
C41 C42 C46 C47 56.8(8) . . . . ?
C37 C42 C46 C48 110.5(7) . . . . ?
C41 C42 C46 C48 -68.2(8) . . . . ?
P5 O20 C49 C50 90.5(6) . . . . ?
P5 O20 C49 C54 -92.1(6) . . . . ?
C54 C49 C50 C51 3.4(10) . . . . ?
O20 C49 C50 C51 -179.3(6) . . . . ?
C54 C49 C50 C55 -173.4(6) . . . . ?
O20 C49 C50 C55 3.9(9) . . . . ?
C49 C50 C51 C52 -1.2(11) . . . . ?
C55 C50 C51 C52 175.6(7) . . . . ?
C50 C51 C52 C53 -0.4(12) . . . . ?
C51 C52 C53 C54 0.0(12) . . . . ?
C50 C49 C54 C53 -3.8(10) . . . . ?
O20 C49 C54 C53 178.9(5) . . . . ?
C50 C49 C54 C58 172.7(6) . . . . ?
O20 C49 C54 C58 -4.6(9) . . . . ?
C52 C53 C54 C49 2.0(10) . . . . ?
C52 C53 C54 C58 -174.6(7) . . . . ?
C51 C50 C55 C57 45.2(10) . . . . ?
C49 C50 C55 C57 -138.2(7) . . . . ?
C51 C50 C55 C56' -98.6(16) . . . . ?
C49 C50 C55 C56' 78.1(17) . . . . ?
C51 C50 C55 C56 -66.8(11) . . . . ?
C49 C50 C55 C56 109.9(10) . . . . ?
C49 C54 C58 C59 126.0(7) . . . . ?
C53 C54 C58 C59 -57.7(9) . . . . ?
C49 C54 C58 C60 -107.1(8) . . . . ?
C53 C54 C58 C60 69.2(9) . . . . ?
C67 N1 C66 C66 169.6(5) . . . 3_656 ?
C65 N1 C66 C66 -66.1(7) . . . 3_656 ?
C69 N2 C70 C70 161.6(8) . . . 3_657 ?
C68 N2 C70 C70 -74.5(10) . . . 3_657 ?
