#------------------------------------------------------------------------------
#$Date: 2019-05-23 03:43:55 +0300 (Thu, 23 May 2019) $
#$Revision: 215430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/11/1551102.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_1551102
loop_
_publ_author_name
'Fan, Xiaoxia'
'Zhang, Dan'
'Jiang, Shiyu'
'Wang, Heng'
'Lin, Lin-Ting'
'Zheng, Bo'
'Xu, Wen-Hua'
'Zhao, Yanxia'
'Hay, Benjamin P.'
'Chan, Yi-Tsu'
'Yang, Xiao-Juan'
'Li, Xiaopeng'
'Wu, Biao'
_publ_section_title
;
 Construction and interconversion of anion-coordination-based
 (‘aniono’) grids and double helicates modulated by
 counter-cations
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02012H
_journal_year                    2019
_chemical_formula_moiety
'C50 H44 N14 O10, 2(C8 H20 N), C3.5 N0.5, O4 P, C4 N0.5, 3(C3 O)'
_chemical_formula_sum            'C85 H126 N17 O17 P'
_chemical_formula_weight         1688.99
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-22 deposited with the CCDC.    2019-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   35.9168(11)
_cell_length_b                   35.9168(11)
_cell_length_c                   32.8056(14)
_cell_measurement_reflns_used    7891
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      22.5740
_cell_measurement_theta_min      2.1520
_cell_volume                     42320(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  34.00   0.50   20.00    --    7.20  57.00  60.00   50
  2  ω    -53.00  23.00   0.50   20.00    --   -7.40 -57.00  60.00  152
  3  ω    -97.00 -68.00   0.50   20.00    --   -7.40 -57.00  60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0149444000
_diffrn_orient_matrix_UB_12      0.0129318000
_diffrn_orient_matrix_UB_13      -0.0001926000
_diffrn_orient_matrix_UB_21      0.0023880000
_diffrn_orient_matrix_UB_22      -0.0024910000
_diffrn_orient_matrix_UB_23      0.0212892000
_diffrn_orient_matrix_UB_31      0.0126985000
_diffrn_orient_matrix_UB_32      -0.0147064000
_diffrn_orient_matrix_UB_33      -0.0037694000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            68954
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.947
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             14496
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         18551
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1500P)²+0.5351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2820
_refine_ls_wR_factor_ref         0.3029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9746
_reflns_number_total             18551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc02012h2.cif
_cod_data_source_block           TEA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1551102
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'C H O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.932
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N17-C69
 1.49 with sigma of 0.02
 C67-N17
 1.49 with sigma of 0.02
 C69-C70
 1.54 with sigma of 0.02
 C67-C68
 1.54 with sigma of 0.02
 C73-C74
 1.54 with sigma of 0.02
 C82-C83
 1.54 with sigma of 0.02
 C82-O17
 1.35 with sigma of 0.02
 C79-O16
 1.35 with sigma of 0.02
 N18-C73
 1.49 with sigma of 0.02
 N18-C71
 1.49 with sigma of 0.02
 N18-C72
 2.2 with sigma of 0.02
 C71-C72
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C69, C70
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N18, C73, C74
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
N18 \\sim C73: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C29(H29A,H29B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,
 H55B), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B), C63(H63A,H63B),
 C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C47(H47), C49(H49), C50(H50), N2(H2A), N3(H3A), N4(H4),
 N5(H5A), N6(H6A), N7(H7), N8(H8), N9(H9A), N10(H10A), N11(H11A), N12(H12A),
 N13(H13)
5.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.532
_oxdiff_exptl_absorpt_empirical_full_min 0.443
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.95582(4) -0.06354(4) 0.08752(4) 0.0382(4) Uani 1 1 d . . .
C2 C 0.92051(4) -0.05402(4) 0.10023(4) 0.0420(4) Uani 1 1 d . . .
H2 H 0.9068 -0.0698 0.1180 0.050 Uiso 1 1 calc R . .
C3 C 0.90580(4) -0.02144(3) 0.08667(4) 0.0355(4) Uani 1 1 d . . .
H3 H 0.8815 -0.0145 0.0952 0.043 Uiso 1 1 calc R . .
C4 C 0.92560(3) 0.00238(3) 0.06026(3) 0.0312(4) Uani 1 1 d . . .
C5 C 0.96171(3) -0.00799(4) 0.04855(4) 0.0325(4) Uani 1 1 d . . .
H5 H 0.9758 0.0078 0.0312 0.039 Uiso 1 1 calc R . .
C6 C 0.97663(4) -0.04087(4) 0.06204(4) 0.0377(4) Uani 1 1 d . . .
H6 H 1.0010 -0.0481 0.0540 0.045 Uiso 1 1 calc R . .
C7 C 0.91513(3) 0.05597(4) 0.01460(4) 0.0344(4) Uani 1 1 d . . .
C8 C 0.89236(4) 0.11270(3) -0.01953(4) 0.0346(4) Uani 1 1 d . . .
C9 C 0.92078(4) 0.11622(4) -0.04801(4) 0.0394(4) Uani 1 1 d . . .
H9 H 0.9431 0.1024 -0.0443 0.047 Uiso 1 1 calc R . .
C10 C 0.91743(4) 0.13924(4) -0.08159(4) 0.0455(4) Uani 1 1 d . . .
H10 H 0.9373 0.1410 -0.1007 0.055 Uiso 1 1 calc R . .
C11 C 0.88535(4) 0.15962(4) -0.08742(4) 0.0475(4) Uani 1 1 d . . .
H11 H 0.8825 0.1747 -0.1110 0.057 Uiso 1 1 calc R . .
C12 C 0.85753(4) 0.15788(4) -0.05860(4) 0.0438(4) Uani 1 1 d . . .
H12 H 0.8360 0.1730 -0.0620 0.053 Uiso 1 1 calc R . .
C13 C 0.85979(4) 0.13498(4) -0.02487(4) 0.0355(4) Uani 1 1 d . . .
C14 C 0.79520(4) 0.14464(3) 0.00030(4) 0.0369(4) Uani 1 1 d . . .
C15 C 0.73949(4) 0.15341(4) 0.04376(4) 0.0386(4) Uani 1 1 d . . .
C16 C 0.71292(4) 0.16165(4) 0.01359(5) 0.0521(5) Uani 1 1 d . . .
H16 H 0.7174 0.1555 -0.0141 0.063 Uiso 1 1 calc R . .
C17 C 0.67969(4) 0.17920(5) 0.02531(5) 0.0625(5) Uani 1 1 d . . .
H17 H 0.6617 0.1855 0.0052 0.075 Uiso 1 1 calc R . .
C18 C 0.67305(4) 0.18726(5) 0.06478(5) 0.0617(5) Uani 1 1 d . . .
H18 H 0.6503 0.1990 0.0720 0.074 Uiso 1 1 calc R . .
C19 C 0.69851(4) 0.17893(4) 0.09511(5) 0.0548(5) Uani 1 1 d . . .
H19 H 0.6931 0.1847 0.1228 0.066 Uiso 1 1 calc R . .
C20 C 0.73261(4) 0.16182(4) 0.08456(5) 0.0445(4) Uani 1 1 d . . .
C21 C 0.76997(4) 0.17897(3) 0.14441(4) 0.0375(4) Uani 1 1 d . . .
C22 C 0.81145(4) 0.18869(4) 0.20201(4) 0.0465(4) Uani 1 1 d . . .
H22A H 0.8227 0.1723 0.2229 0.056 Uiso 1 1 calc R . .
H22B H 0.7908 0.2024 0.2152 0.056 Uiso 1 1 calc R . .
C23 C 0.84039(4) 0.21653(3) 0.18845(4) 0.0363(4) Uani 1 1 d . . .
C24 C 0.84860(4) 0.24647(4) 0.21346(4) 0.0445(4) Uani 1 1 d . . .
H24 H 0.8364 0.2487 0.2390 0.053 Uiso 1 1 calc R . .
C25 C 0.87428(4) 0.27333(4) 0.20191(4) 0.0433(4) Uani 1 1 d . . .
H25 H 0.8794 0.2937 0.2196 0.052 Uiso 1 1 calc R . .
C26 C 0.89268(4) 0.27062(3) 0.16431(4) 0.0352(4) Uani 1 1 d . . .
C27 C 0.88535(4) 0.24003(3) 0.14082(4) 0.0377(4) Uani 1 1 d . . .
H27 H 0.8983 0.2371 0.1158 0.045 Uiso 1 1 calc R . .
C28 C 0.85985(4) 0.21338(4) 0.15224(4) 0.0389(4) Uani 1 1 d . . .
H28 H 0.8556 0.1925 0.1350 0.047 Uiso 1 1 calc R . .
C29 C 0.91780(4) 0.30184(4) 0.14988(4) 0.0407(4) Uani 1 1 d . . .
H29A H 0.9289 0.3142 0.1740 0.049 Uiso 1 1 calc R . .
H29B H 0.9384 0.2910 0.1337 0.049 Uiso 1 1 calc R . .
C30 C 0.89811(4) 0.32492(4) 0.08413(4) 0.0384(4) Uani 1 1 d . . .
C31 C 0.87358(4) 0.35588(4) 0.02267(4) 0.0448(4) Uani 1 1 d . . .
C32 C 0.90074(5) 0.34547(4) -0.00549(5) 0.0593(5) Uani 1 1 d . . .
H32 H 0.9240 0.3365 0.0043 0.071 Uiso 1 1 calc R . .
C33 C 0.89507(5) 0.34770(5) -0.04661(5) 0.0704(6) Uani 1 1 d . . .
H33 H 0.9141 0.3405 -0.0651 0.085 Uiso 1 1 calc R . .
C34 C 0.86119(6) 0.36060(5) -0.06110(5) 0.0761(6) Uani 1 1 d . . .
H34 H 0.8567 0.3615 -0.0896 0.091 Uiso 1 1 calc R . .
C35 C 0.83399(5) 0.37214(4) -0.03419(4) 0.0575(5) Uani 1 1 d . . .
H35 H 0.8113 0.3819 -0.0444 0.069 Uiso 1 1 calc R . .
C36 C 0.83939(4) 0.36961(4) 0.00780(4) 0.0438(4) Uani 1 1 d . . .
C37 C 0.77531(4) 0.38297(3) 0.03332(4) 0.0402(4) Uani 1 1 d . . .
C38 C 0.72061(4) 0.40372(4) 0.07371(4) 0.0448(4) Uani 1 1 d . . .
C39 C 0.69276(4) 0.38717(4) 0.05109(5) 0.0547(5) Uani 1 1 d . . .
H39 H 0.6990 0.3694 0.0307 0.066 Uiso 1 1 calc R . .
C40 C 0.65563(4) 0.39623(4) 0.05785(5) 0.0587(5) Uani 1 1 d . . .
H40 H 0.6366 0.3850 0.0419 0.070 Uiso 1 1 calc R . .
C41 C 0.64658(4) 0.42158(5) 0.08774(5) 0.0666(5) Uani 1 1 d . . .
H41 H 0.6212 0.4275 0.0926 0.080 Uiso 1 1 calc R . .
C42 C 0.67353(4) 0.43821(4) 0.11037(4) 0.0505(5) Uani 1 1 d . . .
H42 H 0.6666 0.4554 0.1310 0.061 Uiso 1 1 calc R . .
C43 C 0.71106(4) 0.43056(4) 0.10398(4) 0.0409(4) Uani 1 1 d . . .
C44 C 0.74010(4) 0.48589(4) 0.13281(4) 0.0388(4) Uani 1 1 d . . .
C45 C 0.78031(4) 0.53525(4) 0.16086(4) 0.0442(4) Uani 1 1 d . . .
C46 C 0.75633(5) 0.56583(4) 0.15524(5) 0.0633(5) Uani 1 1 d . . .
H46 H 0.7310 0.5621 0.1479 0.076 Uiso 1 1 calc R . .
C47 C 0.77005(6) 0.60088(5) 0.16053(6) 0.0862(7) Uani 1 1 d . . .
H47 H 0.7543 0.6216 0.1552 0.103 Uiso 1 1 calc R . .
C48 C 0.80647(5) 0.60721(5) 0.17352(6) 0.0728(6) Uani 1 1 d . . .
C49 C 0.82952(5) 0.57769(4) 0.18278(6) 0.0675(6) Uani 1 1 d . . .
H49 H 0.8537 0.5816 0.1937 0.081 Uiso 1 1 calc R . .
C50 C 0.81615(4) 0.54203(4) 0.17560(5) 0.0558(5) Uani 1 1 d . . .
H50 H 0.8320 0.5214 0.1809 0.067 Uiso 1 1 calc R . .
C51 C 0.74576(5) 0.25764(4) 0.05580(5) 0.0623(5) Uani 1 1 d . . .
H51A H 0.7455 0.2488 0.0844 0.075 Uiso 1 1 calc R . .
H51B H 0.7358 0.2373 0.0386 0.075 Uiso 1 1 calc R . .
C52 C 0.71964(6) 0.29062(5) 0.05248(5) 0.0914(7) Uani 1 1 d . . .
H52A H 0.7287 0.3109 0.0698 0.137 Uiso 1 1 calc GR . .
H52B H 0.6947 0.2832 0.0614 0.137 Uiso 1 1 calc GR . .
H52C H 0.7186 0.2991 0.0241 0.137 Uiso 1 1 calc GR . .
C53 C 0.80555(5) 0.22832(4) 0.04951(5) 0.0580(5) Uani 1 1 d . . .
H53A H 0.8051 0.2221 0.0789 0.070 Uiso 1 1 calc R . .
H53B H 0.7915 0.2087 0.0350 0.070 Uiso 1 1 calc R . .
C54 C 0.84504(5) 0.22703(5) 0.03538(5) 0.0737(6) Uani 1 1 d . . .
H54A H 0.8458 0.2284 0.0056 0.110 Uiso 1 1 calc GR . .
H54B H 0.8565 0.2037 0.0444 0.110 Uiso 1 1 calc GR . .
H54C H 0.8588 0.2481 0.0469 0.110 Uiso 1 1 calc GR . .
C55 C 0.78721(7) 0.27825(5) -0.00107(5) 0.0895(8) Uani 1 1 d . . .
H55A H 0.7750 0.3029 -0.0029 0.107 Uiso 1 1 calc R . .
H55B H 0.8137 0.2815 -0.0088 0.107 Uiso 1 1 calc R . .
C56 C 0.76890(9) 0.25228(6) -0.03140(6) 0.1169(11) Uani 1 1 d . . .
H56A H 0.7788 0.2271 -0.0278 0.175 Uiso 1 1 calc GR . .
H56B H 0.7741 0.2609 -0.0592 0.175 Uiso 1 1 calc GR . .
H56C H 0.7419 0.2521 -0.0268 0.175 Uiso 1 1 calc GR . .
C57 C 0.80250(6) 0.29498(4) 0.06824(5) 0.0726(6) Uani 1 1 d . . .
H57A H 0.7890 0.3184 0.0623 0.087 Uiso 1 1 calc R . .
H57B H 0.8285 0.2983 0.0591 0.087 Uiso 1 1 calc R . .
C58 C 0.80268(4) 0.28917(4) 0.11355(4) 0.0512(5) Uani 1 1 d . . .
H58A H 0.7772 0.2849 0.1231 0.077 Uiso 1 1 calc GR . .
H58B H 0.8129 0.3113 0.1270 0.077 Uiso 1 1 calc GR . .
H58C H 0.8181 0.2675 0.1202 0.077 Uiso 1 1 calc GR . .
C59 C 0.81781(4) 0.51536(4) 0.06598(4) 0.0478(4) Uani 1 1 d . . .
H59A H 0.8283 0.4908 0.0736 0.057 Uiso 1 1 calc R . .
H59B H 0.7987 0.5218 0.0866 0.057 Uiso 1 1 calc R . .
C60 C 0.84871(5) 0.54412(4) 0.06794(5) 0.0576(5) Uani 1 1 d . . .
H60A H 0.8682 0.5377 0.0482 0.086 Uiso 1 1 calc GR . .
H60B H 0.8593 0.5445 0.0954 0.086 Uiso 1 1 calc GR . .
H60C H 0.8386 0.5687 0.0614 0.086 Uiso 1 1 calc GR . .
C61 C 0.82658(4) 0.50191(4) -0.00767(4) 0.0506(5) Uani 1 1 d . . .
H61A H 0.8131 0.4996 -0.0339 0.061 Uiso 1 1 calc R . .
H61B H 0.8445 0.5227 -0.0104 0.061 Uiso 1 1 calc R . .
C62 C 0.84793(5) 0.46677(4) -0.00050(5) 0.0600(5) Uani 1 1 d . . .
H62A H 0.8632 0.4694 0.0241 0.090 Uiso 1 1 calc GR . .
H62B H 0.8641 0.4618 -0.0240 0.090 Uiso 1 1 calc GR . .
H62C H 0.8305 0.4460 0.0031 0.090 Uiso 1 1 calc GR . .
C63 C 0.76992(4) 0.48124(4) 0.03021(4) 0.0493(4) Uani 1 1 d . . .
H63A H 0.7823 0.4593 0.0425 0.059 Uiso 1 1 calc R . .
H63B H 0.7510 0.4901 0.0499 0.059 Uiso 1 1 calc R . .
C64 C 0.75012(5) 0.46867(5) -0.00735(5) 0.0650(5) Uani 1 1 d . . .
H64A H 0.7399 0.4903 -0.0217 0.097 Uiso 1 1 calc GR . .
H64B H 0.7298 0.4518 0.0002 0.097 Uiso 1 1 calc GR . .
H64C H 0.7676 0.4556 -0.0252 0.097 Uiso 1 1 calc GR . .
C65 C 0.78066(4) 0.54819(4) 0.01159(4) 0.0536(5) Uani 1 1 d . . .
H65A H 0.8005 0.5662 0.0044 0.064 Uiso 1 1 calc R . .
H65B H 0.7659 0.5434 -0.0133 0.064 Uiso 1 1 calc R . .
C66 C 0.75562(6) 0.56568(5) 0.04307(5) 0.0768(6) Uani 1 1 d . . .
H66A H 0.7362 0.5479 0.0509 0.115 Uiso 1 1 calc GR . .
H66B H 0.7441 0.5881 0.0317 0.115 Uiso 1 1 calc GR . .
H66C H 0.7703 0.5724 0.0671 0.115 Uiso 1 1 calc GR . .
C67 C 0.96582(7) 0.24332(14) 0.97964(8) 0.2458(18) Uani 1 1 d D . .
C68 C 0.92995(6) 0.23262(9) 0.98475(7) 0.1305(10) Uani 1 1 d D . .
C69 C 1.00635(9) 0.22562(8) 1.02751(8) 0.1371(11) Uani 1 1 d D U .
C70 C 1.0000 0.2500 1.06401(7) 0.0675(8) Uani 1 2 d DS TU P
N1 N 0.97133(3) -0.09865(3) 0.10184(4) 0.0605(4) Uani 1 1 d . . .
N2 N 0.90832(3) 0.03553(3) 0.04959(3) 0.0344(3) Uani 1 1 d . . .
H2A H 0.8915 0.0443 0.0666 0.041 Uiso 1 1 calc R . .
N3 N 0.89430(3) 0.08798(3) 0.01333(3) 0.0332(3) Uani 1 1 d . . .
H3A H 0.8810 0.0934 0.0351 0.040 Uiso 1 1 calc R . .
N4 N 0.83100(3) 0.13159(3) 0.00416(3) 0.0360(3) Uani 1 1 d . . .
H4 H 0.8365 0.1200 0.0270 0.043 Uiso 1 1 calc R . .
N5 N 0.77427(3) 0.13648(3) 0.03386(3) 0.0368(3) Uani 1 1 d . . .
H5A H 0.7829 0.1195 0.0507 0.044 Uiso 1 1 calc R . .
N6 N 0.75928(3) 0.15401(3) 0.11477(3) 0.0404(3) Uani 1 1 d . . .
H6A H 0.7698 0.1319 0.1147 0.048 Uiso 1 1 calc R . .
N7 N 0.79598(3) 0.16545(3) 0.16989(3) 0.0386(3) Uani 1 1 d . . .
H7 H 0.8037 0.1423 0.1671 0.046 Uiso 1 1 calc R . .
N8 N 0.89905(3) 0.32933(3) 0.12562(3) 0.0353(3) Uani 1 1 d . . .
H8 H 0.8883 0.3487 0.1372 0.042 Uiso 1 1 calc R . .
N9 N 0.87953(3) 0.35392(3) 0.06437(3) 0.0395(3) Uani 1 1 d . . .
H9A H 0.8710 0.3723 0.0795 0.047 Uiso 1 1 calc R . .
N10 N 0.81331(3) 0.38271(3) 0.03683(3) 0.0407(3) Uani 1 1 d . . .
H10A H 0.8225 0.3917 0.0596 0.049 Uiso 1 1 calc R . .
N11 N 0.75887(3) 0.39487(3) 0.06823(3) 0.0395(3) Uani 1 1 d . . .
H11A H 0.7734 0.3974 0.0897 0.047 Uiso 1 1 calc R . .
N12 N 0.73930(3) 0.44827(3) 0.12744(3) 0.0384(3) Uani 1 1 d . . .
H12A H 0.7567 0.4345 0.1388 0.046 Uiso 1 1 calc R . .
N13 N 0.77088(3) 0.49845(3) 0.15341(3) 0.0376(3) Uani 1 1 d . . .
H13 H 0.7862 0.4814 0.1629 0.045 Uiso 1 1 calc R . .
N14 N 0.82049(5) 0.64477(4) 0.17845(6) 0.1001(7) Uani 1 1 d . . .
N15 N 0.78538(4) 0.26463(3) 0.04368(4) 0.0621(4) Uani 1 1 d . . .
N16 N 0.79898(3) 0.51173(3) 0.02514(3) 0.0441(3) Uani 1 1 d . . .
N17 N 1.0000 0.2500 0.98701(5) 0.1224(13) Uani 1 2 d DS T P
O1 O 1.00085(4) -0.10910(4) 0.08749(5) 0.1208(5) Uani 1 1 d . . .
O2 O 0.95452(3) -0.11657(3) 0.12737(3) 0.0747(4) Uani 1 1 d . . .
O3 O 0.93622(2) 0.04515(2) -0.01230(2) 0.0380(3) Uani 1 1 d . . .
O4 O 0.78344(3) 0.16133(3) -0.02968(3) 0.0473(3) Uani 1 1 d . . .
O5 O 0.75765(3) 0.21050(2) 0.14681(3) 0.0491(3) Uani 1 1 d . . .
O6 O 0.91136(3) 0.29823(2) 0.06635(3) 0.0444(3) Uani 1 1 d . . .
O7 O 0.75822(3) 0.37387(3) 0.00221(3) 0.0523(3) Uani 1 1 d . . .
O8 O 0.71518(3) 0.50694(3) 0.12027(3) 0.0532(3) Uani 1 1 d . . .
O9 O 0.85153(5) 0.64926(4) 0.19335(6) 0.1180(6) Uani 1 1 d . . .
O10 O 0.80062(6) 0.67104(4) 0.16797(6) 0.1420(8) Uani 1 1 d . . .
O11 O 0.84773(2) 0.41776(2) 0.09807(2) 0.0353(3) Uani 1 1 d . . .
O12 O 0.83449(2) 0.45615(2) 0.16006(3) 0.0365(3) Uani 1 1 d . . .
O13 O 0.86197(2) 0.39237(2) 0.16796(2) 0.0346(3) Uani 1 1 d . . .
O14 O 0.79549(2) 0.39983(2) 0.14434(2) 0.0366(3) Uani 1 1 d . . .
P1 P 0.83511(2) 0.41618(2) 0.14268(2) 0.03241(9) Uani 1 1 d . . .
N18 N 0.7500 0.7500 0.2500 0.9417(3) Uiso 1 2 d DS TU P
C74 C 0.68803(19) 0.7671(3) 0.2559(2) 0.442(5) Uiso 1 1 d D U .
C73 C 0.71855(16) 0.7607(5) 0.2227(2) 0.9418(3) Uiso 1 1 d D U .
O17 O 0.65795(10) 0.50990(9) 0.02445(10) 0.2456(13) Uiso 1 1 d D . .
C82 C 0.64084(10) 0.54309(11) 0.04070(13) 0.2090(17) Uiso 1 1 d D . .
C83 C 0.60739(10) 0.53565(12) 0.02653(13) 0.1971(16) Uiso 1 1 d D . .
O15 O 0.6978(2) 0.3319(2) 0.9380(2) 0.467(4) Uiso 1 1 d . . .
C75 C 0.74318(12) 0.34276(12) 0.89938(13) 0.1954(16) Uiso 1 1 d . . .
C77 C 0.69828(13) 0.39499(14) 0.91961(15) 0.2173(18) Uiso 1 1 d . . .
C76 C 0.70745(17) 0.35300(17) 0.90826(18) 0.267(2) Uiso 1 1 d . . .
C81 C 0.6528(2) 0.5774(2) 0.0544(2) 0.313(3) Uiso 1 1 d . . .
O16 O 0.90055(14) 0.31297(13) -0.15928(15) 0.356(2) Uiso 1 1 d D . .
C78 C 0.85171(14) 0.26190(14) -0.11514(15) 0.2219(18) Uiso 1 1 d . . .
C79 C 0.8794(3) 0.2812(2) -0.1526(5) 0.748(14) Uiso 1 1 d D . .
C80 C 0.83988(15) 0.29753(15) -0.16932(16) 0.240(2) Uiso 1 1 d . . .
C72 C 0.7740(4) 0.7950(2) 0.28784(17) 1.35(4) Uiso 1 1 d D . .
C71 C 0.7719(3) 0.78481(18) 0.24252(18) 0.651(11) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C2 C1 C6 122.20(12) . .
C2 C1 N1 117.99(12) . .
C6 C1 N1 119.81(12) . .
C1 C2 H2 120.9 . .
C3 C2 C1 118.20(12) . .
C3 C2 H2 120.9 . .
C2 C3 H3 119.1 . .
C2 C3 C4 121.83(12) . .
C4 C3 H3 119.1 . .
C5 C4 C3 118.26(11) . .
N2 C4 C3 116.73(11) . .
N2 C4 C5 124.91(11) . .
C4 C5 H5 119.9 . .
C6 C5 C4 120.12(11) . .
C6 C5 H5 119.9 . .
C1 C6 H6 120.3 . .
C5 C6 C1 119.37(12) . .
C5 C6 H6 120.3 . .
N3 C7 N2 111.92(10) . .
O3 C7 N2 122.54(12) . .
O3 C7 N3 125.47(11) . .
C9 C8 C13 117.92(11) . .
C9 C8 N3 122.66(12) . .
N3 C8 C13 119.41(11) . .
C8 C9 H9 119.1 . .
C10 C9 C8 121.76(13) . .
C10 C9 H9 119.1 . .
C9 C10 H10 120.0 . .
C11 C10 C9 120.05(13) . .
C11 C10 H10 120.0 . .
C10 C11 H11 120.4 . .
C12 C11 C10 119.16(13) . .
C12 C11 H11 120.4 . .
C11 C12 H12 118.8 . .
C11 C12 C13 122.31(13) . .
C13 C12 H12 118.8 . .
C12 C13 C8 118.69(12) . .
C12 C13 N4 123.31(12) . .
N4 C13 C8 117.98(11) . .
N5 C14 N4 111.58(11) . .
O4 C14 N4 124.24(12) . .
O4 C14 N5 124.18(12) . .
C16 C15 N5 121.58(12) . .
C20 C15 C16 120.64(12) . .
C20 C15 N5 117.77(11) . .
C15 C16 H16 120.7 . .
C17 C16 C15 118.61(15) . .
C17 C16 H16 120.7 . .
C16 C17 H17 119.7 . .
C18 C17 C16 120.67(15) . .
C18 C17 H17 119.7 . .
C17 C18 H18 119.1 . .
C17 C18 C19 121.81(15) . .
C19 C18 H18 119.1 . .
C18 C19 H19 120.3 . .
C18 C19 C20 119.37(15) . .
C20 C19 H19 120.3 . .
C15 C20 C19 118.88(13) . .
C15 C20 N6 120.83(12) . .
N6 C20 C19 120.29(13) . .
N7 C21 N6 113.41(11) . .
O5 C21 N6 123.34(12) . .
O5 C21 N7 123.23(12) . .
H22A C22 H22B 107.5 . .
C23 C22 H22A 108.4 . .
C23 C22 H22B 108.4 . .
N7 C22 H22A 108.4 . .
N7 C22 H22B 108.4 . .
N7 C22 C23 115.45(11) . .
C24 C23 C22 119.13(12) . .
C28 C23 C22 123.16(11) . .
C28 C23 C24 117.70(12) . .
C23 C24 H24 119.3 . .
C23 C24 C25 121.33(13) . .
C25 C24 H24 119.3 . .
C24 C25 H25 119.8 . .
C24 C25 C26 120.34(12) . .
C26 C25 H25 119.8 . .
C25 C26 C29 120.27(11) . .
C27 C26 C25 117.43(12) . .
C27 C26 C29 122.21(11) . .
C26 C27 H27 118.9 . .
C26 C27 C28 122.23(12) . .
C28 C27 H27 118.9 . .
C23 C28 H28 119.6 . .
C27 C28 C23 120.87(12) . .
C27 C28 H28 119.6 . .
C26 C29 H29A 108.8 . .
C26 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
N8 C29 C26 113.75(11) . .
N8 C29 H29A 108.8 . .
N8 C29 H29B 108.8 . .
N8 C30 N9 112.75(11) . .
O6 C30 N8 123.80(12) . .
O6 C30 N9 123.43(12) . .
C32 C31 C36 118.28(13) . .
N9 C31 C32 122.16(13) . .
N9 C31 C36 119.55(12) . .
C31 C32 H32 118.9 . .
C33 C32 C31 122.27(16) . .
C33 C32 H32 118.9 . .
C32 C33 H33 120.4 . .
C32 C33 C34 119.27(16) . .
C34 C33 H33 120.4 . .
C33 C34 H34 119.9 . .
C35 C34 C33 120.15(15) . .
C35 C34 H34 119.9 . .
C34 C35 H35 119.5 . .
C34 C35 C36 120.93(15) . .
C36 C35 H35 119.5 . .
C31 C36 N10 117.36(12) . .
C35 C36 C31 119.04(13) . .
C35 C36 N10 123.42(13) . .
N11 C37 N10 111.39(11) . .
O7 C37 N10 124.25(12) . .
O7 C37 N11 124.35(13) . .
C39 C38 C43 119.42(13) . .
C39 C38 N11 122.43(12) . .
N11 C38 C43 118.14(12) . .
C38 C39 H39 119.7 . .
C38 C39 C40 120.58(14) . .
C40 C39 H39 119.7 . .
C39 C40 H40 120.2 . .
C41 C40 C39 119.65(15) . .
C41 C40 H40 120.2 . .
C40 C41 H41 119.6 . .
C42 C41 C40 120.77(15) . .
C42 C41 H41 119.6 . .
C41 C42 H42 119.3 . .
C41 C42 C43 121.42(14) . .
C43 C42 H42 119.3 . .
C42 C43 C38 118.13(13) . .
C42 C43 N12 121.37(12) . .
N12 C43 C38 120.48(12) . .
N12 C44 N13 113.99(11) . .
O8 C44 N12 123.06(12) . .
O8 C44 N13 122.95(12) . .
C50 C45 C46 118.25(13) . .
N13 C45 C46 124.84(13) . .
N13 C45 C50 116.90(12) . .
C45 C46 H46 120.6 . .
C47 C46 C45 118.87(17) . .
C47 C46 H46 120.6 . .
C46 C47 H47 119.0 . .
C46 C47 C48 121.91(18) . .
C48 C47 H47 119.0 . .
C47 C48 N14 120.79(16) . .
C49 C48 C47 120.35(16) . .
C49 C48 N14 118.84(17) . .
C48 C49 H49 121.2 . .
C48 C49 C50 117.66(16) . .
C50 C49 H49 121.2 . .
C45 C50 H50 118.7 . .
C49 C50 C45 122.58(14) . .
C49 C50 H50 118.7 . .
H51A C51 H51B 107.4 . .
C52 C51 H51A 108.3 . .
C52 C51 H51B 108.3 . .
N15 C51 H51A 108.3 . .
N15 C51 H51B 108.3 . .
N15 C51 C52 115.97(14) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
H53A C53 H53B 107.3 . .
C54 C53 H53A 108.2 . .
C54 C53 H53B 108.2 . .
C54 C53 N15 116.43(13) . .
N15 C53 H53A 108.2 . .
N15 C53 H53B 108.2 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
H55A C55 H55B 107.6 . .
C56 C55 H55A 108.7 . .
C56 C55 H55B 108.7 . .
C56 C55 N15 114.20(15) . .
N15 C55 H55A 108.7 . .
N15 C55 H55B 108.7 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
H57A C57 H57B 107.4 . .
C58 C57 H57A 108.3 . .
C58 C57 H57B 108.3 . .
N15 C57 H57A 108.3 . .
N15 C57 H57B 108.3 . .
N15 C57 C58 115.84(13) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
H59A C59 H59B 107.5 . .
C60 C59 H59A 108.5 . .
C60 C59 H59B 108.5 . .
N16 C59 H59A 108.5 . .
N16 C59 H59B 108.5 . .
N16 C59 C60 115.15(11) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
H61A C61 H61B 107.5 . .
C62 C61 H61A 108.5 . .
C62 C61 H61B 108.5 . .
C62 C61 N16 115.02(12) . .
N16 C61 H61A 108.5 . .
N16 C61 H61B 108.5 . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
H63A C63 H63B 107.3 . .
C64 C63 H63A 108.0 . .
C64 C63 H63B 108.0 . .
C64 C63 N16 117.01(12) . .
N16 C63 H63A 108.0 . .
N16 C63 H63B 108.0 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
H65A C65 H65B 107.6 . .
C66 C65 H65A 108.6 . .
C66 C65 H65B 108.6 . .
C66 C65 N16 114.45(12) . .
N16 C65 H65A 108.6 . .
N16 C65 H65B 108.6 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N17 C67 C68 161.1(3) . .
C70 C69 C69 52.92(12) . 3_755
C70 C69 N17 108.66(18) . .
N17 C69 C69 55.74(10) . 3_755
C69 C70 C69 74.2(2) . 3_755
O1 N1 C1 118.33(13) . .
O2 N1 C1 119.36(12) . .
O2 N1 O1 122.31(13) . .
C4 N2 H2A 117.1 . .
C7 N2 C4 125.81(10) . .
C7 N2 H2A 117.1 . .
C7 N3 C8 125.63(10) . .
C7 N3 H3A 117.2 . .
C8 N3 H3A 117.2 . .
C13 N4 H4 116.8 . .
C14 N4 C13 126.43(11) . .
C14 N4 H4 116.8 . .
C14 N5 C15 125.04(11) . .
C14 N5 H5A 117.5 . .
C15 N5 H5A 117.5 . .
C20 N6 H6A 118.1 . .
C21 N6 C20 123.87(11) . .
C21 N6 H6A 118.1 . .
C21 N7 C22 120.56(11) . .
C21 N7 H7 119.7 . .
C22 N7 H7 119.7 . .
C29 N8 H8 120.6 . .
C30 N8 C29 118.85(10) . .
C30 N8 H8 120.6 . .
C30 N9 H9A 117.6 . .
C31 N9 C30 124.73(11) . .
C31 N9 H9A 117.6 . .
C36 N10 H10A 116.4 . .
C37 N10 C36 127.22(11) . .
C37 N10 H10A 116.4 . .
C37 N11 C38 126.68(11) . .
C37 N11 H11A 116.7 . .
C38 N11 H11A 116.7 . .
C43 N12 H12A 119.1 . .
C44 N12 C43 121.86(11) . .
C44 N12 H12A 119.1 . .
C44 N13 C45 126.67(11) . .
C44 N13 H13 116.7 . .
C45 N13 H13 116.7 . .
O9 N14 C48 118.82(16) . .
O9 N14 O10 122.45(17) . .
O10 N14 C48 118.72(18) . .
C51 N15 C53 106.16(12) . .
C51 N15 C55 110.16(14) . .
C53 N15 C55 111.96(12) . .
C57 N15 C51 111.79(13) . .
C57 N15 C53 111.55(13) . .
C57 N15 C55 105.32(12) . .
C59 N16 C63 105.84(10) . .
C59 N16 C65 112.14(10) . .
C61 N16 C59 111.14(11) . .
C61 N16 C63 111.18(10) . .
C61 N16 C65 106.00(10) . .
C63 N16 C65 110.64(11) . .
C67 N17 C67 158.1(3) 3_755 .
C67 N17 C69 101.0(2) . .
C67 N17 C69 101.0(2) 3_755 3_755
C67 N17 C69 97.0(2) . 3_755
C67 N17 C69 97.1(2) 3_755 .
C69 N17 C69 68.5(2) 3_755 .
O11 P1 O12 108.79(5) . .
O11 P1 O14 108.72(5) . .
O13 P1 O11 110.55(5) . .
O13 P1 O12 109.14(5) . .
O13 P1 O14 110.47(5) . .
O14 P1 O12 109.14(5) . .
C73 N18 C73 180.0(4) . 13_665
C73 N18 C71 94.8(7) . .
C73 N18 C71 85.2(7) 13_665 .
C73 N18 C71 94.8(7) 13_665 13_665
C73 N18 C71 85.2(7) . 13_665
C71 N18 C71 180.0 13_665 .
N18 C73 C74 98.6(5) . .
N18 C73 C72 75.5(7) . 13_665
N18 C73 C71 47.5(5) . 13_665
C74 C73 C72 110.7(9) . 13_665
C74 C73 C71 81.0(6) . 13_665
C71 C73 C72 44.2(4) 13_665 13_665
C83 C82 O17 95.2(3) . .
C83 C82 C81 125.5(5) . .
C81 C82 O17 136.4(4) . .
O15 C76 C75 104.8(6) . .
O15 C76 C77 109.1(6) . .
C75 C76 C77 120.0(5) . .
O16 C79 C78 139.3(11) . .
O16 C79 C80 97.3(6) . .
C80 C79 C78 83.2(5) . .
C71 C72 C73 67.0(4) . 13_665
N18 C71 C73 47.3(3) . 13_665
N18 C71 C72 93.8(5) . .
C72 C71 C73 68.7(5) . 13_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3783(19) .
C1 C6 1.3858(18) .
C1 N1 1.4565(18) .
C2 H2 0.9500 .
C2 C3 1.3588(18) .
C3 H3 0.9500 .
C3 C4 1.4101(17) .
C4 C5 1.4031(17) .
C4 N2 1.3875(16) .
C5 H5 0.9500 .
C5 C6 1.3701(18) .
C6 H6 0.9500 .
C7 N2 1.3846(16) .
C7 N3 1.3724(16) .
C7 O3 1.2262(15) .
C8 C9 1.3895(18) .
C8 C13 1.4283(18) .
C8 N3 1.3980(16) .
C9 H9 0.9500 .
C9 C10 1.3826(19) .
C10 H10 0.9500 .
C10 C11 1.378(2) .
C11 H11 0.9500 .
C11 C12 1.377(2) .
C12 H12 0.9500 .
C12 C13 1.3810(18) .
C13 N4 1.4109(16) .
C14 N4 1.3744(17) .
C14 N5 1.3650(17) .
C14 O4 1.2272(16) .
C15 C16 1.406(2) .
C15 C20 1.394(2) .
C15 N5 1.4268(16) .
C16 H16 0.9500 .
C16 C17 1.403(2) .
C17 H17 0.9500 .
C17 C18 1.348(2) .
C18 H18 0.9500 .
C18 C19 1.384(2) .
C19 H19 0.9500 .
C19 C20 1.413(2) .
C20 N6 1.4068(18) .
C21 N6 1.3774(16) .
C21 N7 1.3443(17) .
C21 O5 1.2183(15) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.5094(19) .
C22 N7 1.4545(17) .
C23 C24 1.3844(18) .
C23 C28 1.3829(18) .
C24 H24 0.9500 .
C24 C25 1.387(2) .
C25 H25 0.9500 .
C25 C26 1.4025(18) .
C26 C27 1.3676(18) .
C26 C29 1.5151(18) .
C27 H27 0.9500 .
C27 C28 1.3768(18) .
C28 H28 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 N8 1.4359(17) .
C30 N8 1.3704(16) .
C30 N9 1.3965(17) .
C30 O6 1.2192(16) .
C31 C32 1.394(2) .
C31 C36 1.410(2) .
C31 N9 1.3864(17) .
C32 H32 0.9500 .
C32 C33 1.367(2) .
C33 H33 0.9500 .
C33 C34 1.386(3) .
C34 H34 0.9500 .
C34 C35 1.380(2) .
C35 H35 0.9500 .
C35 C36 1.3943(19) .
C36 N10 1.4161(18) .
C37 N10 1.3696(18) .
C37 N11 1.3575(17) .
C37 O7 1.2352(16) .
C38 C39 1.380(2) .
C38 C43 1.4259(19) .
C38 N11 1.4220(18) .
C39 H39 0.9500 .
C39 C40 1.390(2) .
C40 H40 0.9500 .
C40 C41 1.377(2) .
C41 H41 0.9500 .
C41 C42 1.358(2) .
C42 H42 0.9500 .
C42 C43 1.3913(19) .
C43 N12 1.4232(17) .
C44 N12 1.3632(17) .
C44 N13 1.3720(17) .
C44 O8 1.2416(16) .
C45 C46 1.408(2) .
C45 C50 1.397(2) .
C45 N13 1.3863(17) .
C46 H46 0.9500 .
C46 C47 1.363(2) .
C47 H47 0.9500 .
C47 C48 1.394(3) .
C48 C49 1.379(2) .
C48 N14 1.449(2) .
C49 H49 0.9500 .
C49 C50 1.388(2) .
C50 H50 0.9500 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C51 C52 1.515(3) .
C51 N15 1.499(2) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 C54 1.493(2) .
C53 N15 1.504(2) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55 C56 1.514(3) .
C55 N15 1.549(2) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C58 1.501(2) .
C57 N15 1.489(2) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 C60 1.517(2) .
C59 N16 1.5065(18) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C61 C62 1.496(2) .
C61 N16 1.5052(18) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C63 C64 1.493(2) .
C63 N16 1.5219(18) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 C66 1.507(2) .
C65 N16 1.5315(18) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.355(3) .
C67 N17 1.274(3) .
C69 C69 1.810(6) 3_755
C69 C70 1.501(3) .
C69 N17 1.607(3) .
C70 C69 1.501(3) 3_755
N1 O1 1.2191(18) .
N1 O2 1.2166(17) .
N2 H2A 0.8800 .
N3 H3A 0.8800 .
N4 H4 0.8800 .
N5 H5A 0.8800 .
N6 H6A 0.8800 .
N7 H7 0.8800 .
N8 H8 0.8800 .
N9 H9A 0.8800 .
N10 H10A 0.8800 .
N11 H11A 0.8800 .
N12 H12A 0.8800 .
N13 H13 0.8800 .
N14 O9 1.228(3) .
N14 O10 1.232(2) .
N17 C67 1.274(3) 3_755
N17 C69 1.607(3) 3_755
O11 P1 1.5332(9) .
O12 P1 1.5448(9) .
O13 P1 1.5327(9) .
O14 P1 1.5405(9) .
N18 C73 1.493(7) .
N18 C73 1.493(7) 13_665
N18 C71 1.497(7) .
N18 C71 1.497(7) 13_665
C74 C73 1.563(9) .
C73 C72 2.048(19) 13_665
C73 C71 2.023(16) 13_665
O17 C82 1.443(5) .
C82 C83 1.316(5) .
C82 C81 1.381(8) .
O15 C76 1.282(10) .
C75 C76 1.366(7) .
C77 C76 1.588(8) .
O16 C79 1.388(9) .
C78 C79 1.726(14) .
C79 C80 1.631(12) .
C72 C73 2.048(19) 13_665
C72 C71 1.533(8) .
C71 C73 2.023(16) 13_665
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
C3 H3 O14 0.95 2.45 3.1870(15) 133.8 16_645
C5 H5 O3 0.95 2.42 2.9098(15) 111.7 .
C6 H6 O3 0.95 2.64 3.5334(15) 157.0 9_755
C9 H9 O1 0.95 2.47 3.1091(19) 124.3 9_755
C9 H9 O3 0.95 2.32 2.8627(16) 115.4 .
C12 H12 O4 0.95 2.21 2.8280(17) 122.1 .
C16 H16 O4 0.95 2.44 2.9035(17) 110.1 .
C35 H35 O7 0.95 2.46 2.973(2) 113.7 .
C39 H39 O7 0.95 2.33 2.8858(18) 116.9 .
C46 H46 O8 0.95 2.25 2.8239(19) 117.9 .
C50 H50 O12 0.95 2.44 3.1951(17) 135.9 .
C51 H51A O5 0.99 2.50 3.4586(18) 161.6 .
C53 H53B N5 0.99 2.67 3.5226(18) 145.0 .
C55 H55A O7 0.99 2.62 3.590(2) 165.3 .
C56 H56A O4 0.98 2.37 3.308(2) 160.7 .
C57 H57A N10 0.99 2.61 3.3379(18) 130.7 .
C59 H59B N13 0.99 2.55 3.3818(17) 141.3 .
C61 H61B N2 0.99 2.67 3.4594(18) 137.2 11_565
C62 H62A N7 0.98 2.68 3.6172(19) 159.1 14_665
C62 H62C N10 0.98 2.60 3.4871(19) 150.0 .
C63 H63A N11 0.99 2.60 3.3669(17) 134.0 .
C64 H64A N13 0.98 2.72 3.4769(19) 134.0 6_544
C65 H65A N4 0.99 2.61 3.5368(18) 156.4 11_565
N2 H2A O14 0.88 1.96 2.8058(13) 160.0 16_645
N3 H3A O13 0.88 1.88 2.7493(13) 170.6 16_645
N4 H4 O13 0.88 1.98 2.8175(13) 158.7 16_645
N5 H5A O12 0.88 1.84 2.7141(13) 171.0 16_645
N6 H6A O12 0.88 2.07 2.9050(13) 157.0 16_645
N7 H7 O11 0.88 1.97 2.8211(13) 163.6 16_645
N8 H8 O13 0.88 2.09 2.9717(13) 176.2 .
N9 H9A O11 0.88 1.93 2.7901(13) 164.0 .
N10 H10A O11 0.88 1.81 2.6740(14) 165.7 .
N11 H11A O14 0.88 1.96 2.8276(13) 167.0 .
N12 H12A O14 0.88 1.88 2.7215(14) 160.2 .
N13 H13 O12 0.88 1.96 2.7524(13) 149.2 .
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_4
C1 C2 C3 C4 0.1(2) . .
C2 C1 C6 C5 -0.6(2) . .
C2 C1 N1 O1 172.57(14) . .
C2 C1 N1 O2 -7.12(19) . .
C2 C3 C4 C5 -1.12(19) . .
C2 C3 C4 N2 -177.77(12) . .
C3 C4 C5 C6 1.29(18) . .
C3 C4 N2 C7 -155.14(12) . .
C4 C5 C6 C1 -0.46(19) . .
C5 C4 N2 C7 28.46(19) . .
C6 C1 C2 C3 0.8(2) . .
C6 C1 N1 O1 -7.7(2) . .
C6 C1 N1 O2 172.63(13) . .
C8 C9 C10 C11 0.3(2) . .
C8 C13 N4 C14 -166.22(12) . .
C9 C8 C13 C12 2.16(18) . .
C9 C8 C13 N4 -179.62(11) . .
C9 C8 N3 C7 -25.42(19) . .
C9 C10 C11 C12 2.7(2) . .
C10 C11 C12 C13 -3.3(2) . .
C11 C12 C13 C8 0.8(2) . .
C11 C12 C13 N4 -177.32(13) . .
C12 C13 N4 C14 11.9(2) . .
C13 C8 C9 C10 -2.74(19) . .
C13 C8 N3 C7 153.50(12) . .
C15 C16 C17 C18 -1.4(2) . .
C15 C20 N6 C21 132.73(14) . .
C16 C15 C20 C19 -0.3(2) . .
C16 C15 C20 N6 -179.28(12) . .
C16 C15 N5 C14 39.31(19) . .
C16 C17 C18 C19 0.5(3) . .
C17 C18 C19 C20 0.6(2) . .
C18 C19 C20 C15 -0.7(2) . .
C18 C19 C20 N6 178.33(13) . .
C19 C20 N6 C21 -46.28(19) . .
C20 C15 C16 C17 1.3(2) . .
C20 C15 N5 C14 -140.36(13) . .
C22 C23 C24 C25 -178.32(13) . .
C22 C23 C28 C27 178.42(13) . .
C23 C22 N7 C21 -77.95(16) . .
C23 C24 C25 C26 -0.1(2) . .
C24 C23 C28 C27 -2.7(2) . .
C24 C25 C26 C27 -2.6(2) . .
C24 C25 C26 C29 173.94(13) . .
C25 C26 C27 C28 2.7(2) . .
C25 C26 C29 N8 -91.14(15) . .
C26 C27 C28 C23 0.0(2) . .
C26 C29 N8 C30 -91.14(14) . .
C27 C26 C29 N8 85.20(15) . .
C28 C23 C24 C25 2.7(2) . .
C29 C26 C27 C28 -173.76(12) . .
C31 C32 C33 C34 -0.2(3) . .
C31 C36 N10 C37 -151.41(13) . .
C32 C31 C36 C35 0.2(2) . .
C32 C31 C36 N10 -175.23(13) . .
C32 C31 N9 C30 -40.4(2) . .
C32 C33 C34 C35 2.0(3) . .
C33 C34 C35 C36 -2.7(3) . .
C34 C35 C36 C31 1.6(2) . .
C34 C35 C36 N10 176.71(15) . .
C35 C36 N10 C37 33.4(2) . .
C36 C31 C32 C33 -0.9(2) . .
C36 C31 N9 C30 141.09(13) . .
C38 C39 C40 C41 -0.9(2) . .
C38 C43 N12 C44 131.74(13) . .
C39 C38 C43 C42 1.9(2) . .
C39 C38 C43 N12 -179.44(12) . .
C39 C38 N11 C37 28.6(2) . .
C39 C40 C41 C42 0.8(2) . .
C40 C41 C42 C43 0.6(2) . .
C41 C42 C43 C38 -2.0(2) . .
C41 C42 C43 N12 179.39(14) . .
C42 C43 N12 C44 -49.65(18) . .
C43 C38 C39 C40 -0.5(2) . .
C43 C38 N11 C37 -151.82(13) . .
C45 C46 C47 C48 -3.7(3) . .
C46 C45 C50 C49 -3.5(2) . .
C46 C45 N13 C44 12.7(2) . .
C46 C47 C48 C49 -2.1(3) . .
C46 C47 C48 N14 179.29(18) . .
C47 C48 C49 C50 5.0(3) . .
C47 C48 N14 O9 173.6(2) . .
C47 C48 N14 O10 -5.5(3) . .
C48 C49 C50 C45 -2.2(3) . .
C49 C48 N14 O9 -5.0(3) . .
C49 C48 N14 O10 175.9(2) . .
C50 C45 C46 C47 6.3(2) . .
C50 C45 N13 C44 -168.28(13) . .
C52 C51 N15 C53 180.00(13) . .
C52 C51 N15 C55 -58.58(17) . .
C52 C51 N15 C57 58.16(17) . .
C54 C53 N15 C51 173.99(13) . .
C54 C53 N15 C55 53.74(19) . .
C54 C53 N15 C57 -64.01(17) . .
C56 C55 N15 C51 -55.7(2) . .
C56 C55 N15 C53 62.2(2) . .
C56 C55 N15 C57 -176.41(19) . .
C58 C57 N15 C51 57.92(19) . .
C58 C57 N15 C53 -60.78(19) . .
C58 C57 N15 C55 177.54(16) . .
C60 C59 N16 C61 58.16(15) . .
C60 C59 N16 C63 178.98(12) . .
C60 C59 N16 C65 -60.29(16) . .
C62 C61 N16 C59 57.88(16) . .
C62 C61 N16 C63 -59.74(16) . .
C62 C61 N16 C65 179.96(12) . .
C64 C63 N16 C59 -172.81(13) . .
C64 C63 N16 C61 -52.01(16) . .
C64 C63 N16 C65 65.50(16) . .
C66 C65 N16 C59 -50.72(17) . .
C66 C65 N16 C61 -172.16(13) . .
C66 C65 N16 C63 67.19(16) . .
C68 C67 N17 C67 162.8(13) . 3_755
C68 C67 N17 C69 -51.7(13) . 3_755
C68 C67 N17 C69 17.7(13) . .
C69 C69 N17 C67 99.1(3) 3_755 3_755
C69 C69 N17 C67 -93.3(3) 3_755 .
C70 C69 N17 C67 -93.3(3) . .
C70 C69 N17 C67 99.1(3) . 3_755
C70 C69 N17 C69 -0.003(1) . 3_755
N1 C1 C2 C3 -179.46(12) . .
N1 C1 C6 C5 179.64(12) . .
N2 C4 C5 C6 177.64(12) . .
N2 C7 N3 C8 -173.87(11) . .
N3 C7 N2 C4 -178.37(11) . .
N3 C8 C9 C10 176.20(12) . .
N3 C8 C13 C12 -176.81(12) . .
N3 C8 C13 N4 1.41(17) . .
N4 C14 N5 C15 164.11(11) . .
N5 C14 N4 C13 179.53(11) . .
N5 C15 C16 C17 -178.36(13) . .
N5 C15 C20 C19 179.41(12) . .
N5 C15 C20 N6 0.39(19) . .
N6 C21 N7 C22 177.58(11) . .
N7 C21 N6 C20 -179.72(12) . .
N7 C22 C23 C24 161.32(12) . .
N7 C22 C23 C28 -19.78(19) . .
N8 C30 N9 C31 -178.02(12) . .
N9 C30 N8 C29 -179.05(11) . .
N9 C31 C32 C33 -179.41(15) . .
N9 C31 C36 C35 178.76(13) . .
N9 C31 C36 N10 3.34(19) . .
N10 C37 N11 C38 170.29(11) . .
N11 C37 N10 C36 175.26(11) . .
N11 C38 C39 C40 179.03(13) . .
N11 C38 C43 C42 -177.67(12) . .
N11 C38 C43 N12 0.98(19) . .
N12 C44 N13 C45 175.41(12) . .
N13 C44 N12 C43 -174.93(11) . .
N13 C45 C46 C47 -174.69(15) . .
N13 C45 C50 C49 177.44(15) . .
N14 C48 C49 C50 -176.42(17) . .
N17 C69 C70 C69 0.004(1) . 3_755
O3 C7 N2 C4 4.61(19) . .
O3 C7 N3 C8 3.0(2) . .
O4 C14 N4 C13 0.0(2) . .
O4 C14 N5 C15 -16.3(2) . .
O5 C21 N6 C20 -1.2(2) . .
O5 C21 N7 C22 -1.0(2) . .
O6 C30 N8 C29 2.35(19) . .
O6 C30 N9 C31 0.6(2) . .
O7 C37 N10 C36 -5.4(2) . .
O7 C37 N11 C38 -9.0(2) . .
O8 C44 N12 C43 5.23(19) . .
O8 C44 N13 C45 -4.7(2) . .
C73 N18 C71 C73 179.998(1) . 13_665
C73 N18 C71 C72 -56.3(7) 13_665 .
C73 N18 C71 C72 123.7(7) . .
C73 C72 C71 N18 41.0(4) 13_665 .
C71 N18 C73 C74 69.3(9) 13_665 .
C71 N18 C73 C74 -110.7(9) . .
C71 N18 C73 C72 -39.9(4) 13_665 13_665
C71 N18 C73 C72 140.1(4) . 13_665
C71 N18 C73 C71 180.003(1) . 13_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.250 0.625 3044 351 ' '
2 0.000 0.750 0.375 3035 351 ' '
3 0.500 0.250 0.875 3035 351 ' '
4 0.500 0.750 0.125 3025 350 ' '
