#------------------------------------------------------------------------------
#$Date: 2019-06-11 10:41:00 +0300 (Tue, 11 Jun 2019) $
#$Revision: 215826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551329.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_1551329
loop_
_publ_author_name
'Marc A. Little'
'Michael E. Briggs'
'James T. A. Jones'
'Marc Schmidtmann'
'Tom Hasell'
'Samantha Y. Chong'
'Kim E. Jelfs'
'Linjiang Chen'
'Andrew I. Cooper'
_publ_section_title
;
 Trapping virtual pores by crystal retro-engineering
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              153
_journal_page_last               159
_journal_paper_doi               10.1038/nchem.2156
_journal_volume                  7
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         '11(C H4 O), 4(H2 O), C72 H85 N12'
_chemical_formula_sum            'C83 H137 N12 O15'
_chemical_formula_weight         1543.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.7040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6440(9)
_cell_length_b                   19.7822(8)
_cell_length_c                   23.2696(15)
_cell_measurement_reflns_used    9818
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      2.18
_cell_volume                     9591.4(8)
_computing_cell_refinement       'SAINT v7.68A (Bruker,2009)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v7.68A (Bruker,2009)'
_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    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80290
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.14
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.2926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1599 before and 0.1001 after correction.
The Ratio of minimum to maximum transmission is 0.3928.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3356
_exptl_crystal_size_max          0.421
_exptl_crystal_size_mid          0.417
_exptl_crystal_size_min          0.389
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.600
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         13676
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.600
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.1152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3264
_refine_ls_wR_factor_ref         0.3387
_reflns_number_gt                12573
_reflns_number_total             13676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.2156-s12.cif
_cod_data_source_block           Phase_1_CHCl3
_cod_original_cell_volume        9591.3(8)
_cod_database_code               1551329
_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, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Shared sites
{C83A, C83B}
{O4A, O4B}
{C80A, C80B}
3. Restrained distances
 O3-C73
 1.43 with sigma of 0.005
 O9-C90
 1.43 with sigma of 0.005
 O22-C80A
 1.43 with sigma of 0.005
 O6-C83A = O5-C83A = O20-C85 = O21-C79 = O23-C80A = O2-C76 = O1-C74
 1.43 with sigma of 0.005
 H81B-H10
 2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(C83A) = Uiso(C83B)
Uiso(O4A) = Uiso(O4B)
Uiso(C80A) = Uiso(C80B)
5. Others
 Fixed Sof: O1(0.5) H1A(0.5) O2(0.5) H2(0.5) O3(0.5) H3A(0.5) O4A(0.5)
 H4A(0.5) O4B(0.5) H4B(0.5) O5(0.5) H5A(0.5) O6(0.5) H6(0.5) O7(0.5) H7A(0.5)
 O8(0.5) O9(0.5) H9A(0.5) O10(0.5) O13(0.5) O14(0.5) H14(0.5) O15(0.5)
 H15A(0.5) O16(0.5) H16A(0.5) O17(0.75) H17(0.75) H84A(0.5) H84B(0.5) H84C(0.5)
 O19(0.5) O21(0.75) H21A(0.75) O22(0.5) H22A(0.5) O23(0.5) H23(0.5) O24(0.5)
 H24(0.5) O25(0.5) H25(0.5) C73(0.5) H73A(0.5) H73B(0.5) H73C(0.5) C74(0.5)
 H74A(0.5) H74B(0.5) H74C(0.5) C75(0.5) H75A(0.5) H75B(0.5) H75C(0.5) C76(0.5)
 H76A(0.5) H76B(0.5) H76C(0.5) C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C79(0.75)
 H79A(0.75) H79B(0.75) H79C(0.75) C80A(0.5) H80D(0.5) H80E(0.5) H80F(0.5)
 C80B(0.5) H80A(0.5) H80B(0.5) H80C(0.5) H82A(0.5) H82B(0.5) H82C(0.5)
 H82D(0.5) H82E(0.5) H82F(0.5) C83A(0.5) H83A(0.5) H83B(0.5) H83C(0.5)
 C83B(0.5) H83D(0.5) H83E(0.5) H83F(0.5) O18(0.5) H18(0.5) C86(0.75) H86A(0.75)
 H86B(0.75) H86C(0.75) C87(0.5) H87A(0.5) H87B(0.5) H87C(0.5) C88(0.5)
 H88A(0.5) H88B(0.5) H88C(0.5) C89(0.5) H89A(0.5) H89B(0.5) H89C(0.5) C90(0.5)
 H90A(0.5) H90B(0.5) H90C(0.5) C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5)
6.a Ternary CH refined with riding coordinates:
 C10(H10A), C15(H15), C16(H16), C21(H21), C22(H22), C27(H27), C37(H37),
 C42(H42), C43(H43), C48(H48), C58(H58), C63(H63)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C23(H23A,H23B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C38(H38A,H38B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,
 H46B), C47(H47A,H47B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B),
 C62(H62A,H62B)
6.c Me refined with riding coordinates:
 C84(H84A,H84B,H84C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,
 H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C),
 C80A(H80D,H80E,H80F), C80B(H80A,H80B,H80C), C82(H82A,H82B,H82C), C82(H82D,H82E,
 H82F), C83A(H83A,H83B,H83C), C83B(H83D,H83E,H83F), C85(H85A,H85B,H85C),
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,
 H89C), C90(H90A,H90B,H90C), C81(H81A,H81B,H81C)
6.d Aromatic/amide H refined with riding coordinates:
 N10(H10), C1(H1), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C29(H29), C31(H31),
 C33(H33), C34(H34), C35(H35), C36(H36), C49(H49), C51(H51), C53(H53), C55(H55),
  C56(H56), C57(H57), C64(H64), C66(H66), C68(H68), C70(H70), C71(H71), C72(H72)
6.e Tetrahedral OH refined with riding coordinates:
 O1(H1A), O2(H2), O3(H3A), O4A(H4A), O4B(H4B), O5(H5A), O6(H6), O7(H7A),
 O9(H9A), O14(H14), O15(H15A), O16(H16A), O17(H17), O20(H20), O21(H21A),
 O22(H22A), O23(H23), O24(H24), O25(H25), O18(H18)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.2757(5) 0.7975(5) 0.6893(5) 0.070(2) Uiso 0.50 1 d A 4 D .
H1A H 0.2596 0.7913 0.6526 0.105 Uiso 0.50 1 calc A 4 R .
O2 O 0.3079(5) 0.9359(4) 0.6415(4) 0.064(2) Uiso 0.50 1 d B 3 D .
H2 H 0.2905 0.9650 0.6583 0.097 Uiso 0.50 1 calc B 3 R .
O3 O 0.4125(5) 0.8394(5) 0.7255(5) 0.073(3) Uiso 0.50 1 d C 5 D .
H3A H 0.3831 0.8121 0.7266 0.110 Uiso 0.50 1 calc C 5 R .
O4A O 0.3686(2) 0.8046(3) 0.5943(2) 0.0689(12) Uiso 0.50 1 d D 2 . .
H4A H 0.3574 0.8070 0.5569 0.103 Uiso 0.50 1 calc D 2 R .
O4B O 0.3686(2) 0.8046(3) 0.5943(2) 0.0689(12) Uiso 0.50 1 d E 1 . .
H4B H 0.3396 0.7754 0.5830 0.103 Uiso 0.50 1 calc E 1 R .
O5 O 0.3189(5) 1.1641(5) 0.6535(5) 0.077(3) Uiso 0.50 1 d F 2 D .
H5A H 0.3206 1.1760 0.6886 0.115 Uiso 0.50 1 calc F 2 R .
O6 O 0.2488(8) 1.1104(9) 0.6804(7) 0.117(5) Uiso 0.50 1 d G 1 D .
H6 H 0.2103 1.1090 0.6600 0.176 Uiso 0.50 1 calc G 1 R .
O7 O 0.3208(11) 1.1777(12) 0.5027(10) 0.145(6) Uiso 0.50 1 d H 1 . .
H7A H 0.3078 1.1783 0.5336 0.217 Uiso 0.50 1 calc H 1 R .
O8 O 0.4371(10) 1.2247(11) 0.5548(9) 0.136(6) Uiso 0.50 1 d I 2 . .
O9 O 0.1224(5) 0.8614(5) 0.2265(5) 0.080(3) Uiso 0.50 1 d . . D .
H9A H 0.1432 0.8497 0.2609 0.120 Uiso 0.50 1 calc . . R .
O10 O 0.5397(9) 0.3505(10) 0.5941(8) 0.127(5) Uiso 0.50 1 d . . . .
O11 O 0.6111(5) 1.2461(6) 0.6537(5) 0.139(3) Uiso 1 1 d . . . .
O12 O 0.4441(5) 0.7988(6) 0.4832(5) 0.141(3) Uiso 1 1 d . . . .
O13 O 0.5456(9) 0.4952(10) 0.6396(9) 0.130(5) Uiso 0.50 1 d . . . .
O14 O 0.7339(8) 0.9360(9) 0.8046(7) 0.111(4) Uiso 0.50 1 d J 1 . .
H14 H 0.7062 0.9644 0.8078 0.166 Uiso 0.50 1 calc J 1 R .
O15 O 0.6713(6) 0.8114(6) 0.8597(5) 0.082(3) Uiso 0.50 1 d K 1 . .
H15A H 0.6687 0.8124 0.8951 0.124 Uiso 0.50 1 calc K 1 R .
O16 O 0.6240(10) 0.7402(12) 0.8193(9) 0.140(6) Uiso 0.50 1 d K 2 . .
H16A H 0.6114 0.6999 0.8148 0.210 Uiso 0.50 1 calc K 2 R .
O17 O 0.5447(5) 0.8012(5) 0.8621(4) 0.104(3) Uiso 0.75 1 d . . . .
H17 H 0.5823 0.8013 0.8587 0.156 Uiso 0.75 1 calc . . R .
C84 C 0.5000 0.8595(5) 1.0000 0.056(2) Uiso 1 2 d . . S T
H84A H 0.5097 0.9058 0.9903 0.084 Uiso 0.50 1 calc L -1 R .
H84B H 0.5374 0.8403 1.0290 0.084 Uiso 0.50 1 calc L -1 R .
H84C H 0.4633 0.8599 1.0172 0.084 Uiso 0.50 1 calc L -1 R .
O19 O 0.1940(10) 0.8024(11) 0.9876(9) 0.135(6) Uiso 0.50 1 d . . . .
O20 O 0.0991(4) 0.8015(5) 0.7610(4) 0.117(2) Uiso 1 1 d . . D .
H20 H 0.1377 0.8112 0.7768 0.175 Uiso 1 1 calc . . R .
O21 O 0.1965(4) 0.6606(4) 0.7323(4) 0.083(2) Uiso 0.75 1 d M 2 D .
H21A H 0.1987 0.6675 0.7684 0.125 Uiso 0.75 1 calc M 2 R .
O22 O 0.3549(10) 0.6211(12) 0.4955(12) 0.162(8) Uiso 0.50 1 d N 2 D .
H22A H 0.3273 0.6103 0.4639 0.244 Uiso 0.50 1 calc N 2 R .
O23 O 0.3912(9) 0.5416(8) 0.5217(8) 0.123(5) Uiso 0.50 1 d O 1 D .
H23 H 0.4013 0.5476 0.5588 0.184 Uiso 0.50 1 calc O 1 R .
O24 O 0.4207(17) 0.4584(19) 0.5916(15) 0.209(11) Uiso 0.50 1 d P 2 . .
H24 H 0.3839 0.4487 0.5702 0.314 Uiso 0.50 1 calc P 2 R .
O25 O 0.3544(6) 0.4934(7) 0.4475(6) 0.089(3) Uiso 0.50 1 d Q 2 . .
H25 H 0.3659 0.4577 0.4669 0.133 Uiso 0.50 1 calc Q 2 R .
N1 N 0.5987(2) 0.8251(2) 0.64478(19) 0.0369(10) Uani 1 1 d . . . .
N2 N 0.5723(2) 0.6972(2) 0.69242(19) 0.0421(10) Uani 1 1 d . . . .
N3 N 0.2895(2) 0.5749(3) 0.5822(2) 0.0505(12) Uani 1 1 d . . . .
N4 N 0.1823(2) 0.6490(2) 0.5086(2) 0.0425(10) Uani 1 1 d . . . .
N5 N 0.35476(18) 0.7764(2) 0.91213(18) 0.0352(9) Uani 1 1 d . . . .
N6 N 0.3823(2) 0.6529(2) 0.8597(2) 0.0410(10) Uani 1 1 d . . . .
N7 N 0.1264(2) 0.9424(2) 0.73526(19) 0.0361(9) Uani 1 1 d . . . .
N8 N 0.0814(2) 0.9171(2) 0.60884(19) 0.0389(10) Uani 1 1 d . . . .
N9 N 0.2607(2) 0.9446(2) 0.43188(19) 0.0421(10) Uani 1 1 d . . . .
N10 N 0.3811(2) 1.0145(3) 0.4818(2) 0.0494(12) Uani 1 1 d . . . .
H10 H 0.3734 1.0511 0.5003 0.059 Uiso 1 1 calc . . DR .
N11 N 0.4102(2) 1.0751(2) 0.8313(2) 0.0387(10) Uani 1 1 d . . . .
N12 N 0.5035(2) 1.0824(2) 0.7644(2) 0.0459(11) Uani 1 1 d . . . .
C1 C 0.5227(3) 0.9695(3) 0.6924(3) 0.0444(13) Uani 1 1 d . . . .
H1 H 0.5459 0.9682 0.7333 0.053 Uiso 1 1 calc . . R .
C2 C 0.4797(3) 1.0227(3) 0.6721(3) 0.0453(13) Uani 1 1 d . . . .
C3 C 0.4437(3) 1.0208(3) 0.6117(3) 0.0469(13) Uani 1 1 d . . . .
H3 H 0.4131 1.0553 0.5967 0.056 Uiso 1 1 calc . . R .
C4 C 0.4520(3) 0.9698(3) 0.5739(3) 0.0475(13) Uani 1 1 d . . . .
C5 C 0.4953(3) 0.9179(3) 0.5965(3) 0.0428(12) Uani 1 1 d . . . .
H5 H 0.4994 0.8813 0.5714 0.051 Uiso 1 1 calc . . R .
C6 C 0.5324(2) 0.9191(3) 0.6553(2) 0.0398(12) Uani 1 1 d . . . .
C7 C 0.5819(3) 0.8669(3) 0.6782(2) 0.0420(12) Uani 1 1 d . . . .
H7 H 0.6017 0.8649 0.7199 0.050 Uiso 1 1 calc . . R .
C8 C 0.4708(2) 1.0784(3) 0.7095(3) 0.0431(13) Uani 1 1 d . . . .
H8 H 0.4402 1.1126 0.6931 0.052 Uiso 1 1 calc . . R .
C9 C 0.4172(3) 0.9684(3) 0.5102(3) 0.0511(15) Uani 1 1 d . . . .
H9 H 0.4224 0.9292 0.4883 0.061 Uiso 1 1 calc . . R .
C10 C 0.6494(3) 0.7770(3) 0.6721(2) 0.0396(12) Uani 1 1 d . . . .
H10A H 0.6646 0.7858 0.7159 0.047 Uiso 1 1 calc . . R .
C11 C 0.7057(3) 0.7859(3) 0.6443(3) 0.0453(13) Uani 1 1 d . . . .
H11A H 0.6897 0.7816 0.6004 0.054 Uiso 1 1 calc . . R .
H11B H 0.7239 0.8318 0.6535 0.054 Uiso 1 1 calc . . R .
C12 C 0.7574(3) 0.7343(4) 0.6674(3) 0.0573(16) Uani 1 1 d . . . .
H12A H 0.7769 0.7419 0.7106 0.069 Uiso 1 1 calc . . R .
H12B H 0.7915 0.7398 0.6467 0.069 Uiso 1 1 calc . . R .
C13 C 0.7309(3) 0.6626(4) 0.6578(3) 0.0578(16) Uani 1 1 d . . . .
H13A H 0.7156 0.6532 0.6145 0.069 Uiso 1 1 calc . . R .
H13B H 0.7655 0.6300 0.6756 0.069 Uiso 1 1 calc . . R .
C14 C 0.6760(3) 0.6537(4) 0.6862(3) 0.0565(16) Uani 1 1 d . . . .
H14A H 0.6923 0.6593 0.7299 0.068 Uiso 1 1 calc . . R .
H14B H 0.6584 0.6075 0.6781 0.068 Uiso 1 1 calc . . R .
C15 C 0.6228(3) 0.7054(3) 0.6616(2) 0.0384(11) Uani 1 1 d . . . .
H15 H 0.6042 0.6977 0.6178 0.046 Uiso 1 1 calc . . R .
C16 C 0.4910(3) 1.1394(3) 0.7990(3) 0.0444(13) Uani 1 1 d . . . .
H16 H 0.4561 1.1680 0.7736 0.053 Uiso 1 1 calc . . R .
C17 C 0.5526(3) 1.1816(3) 0.8204(3) 0.0567(16) Uani 1 1 d . . . .
H17A H 0.5884 1.1520 0.8417 0.068 Uiso 1 1 calc . . R .
H17B H 0.5639 1.2012 0.7854 0.068 Uiso 1 1 calc . . R .
C18 C 0.5442(3) 1.2382(3) 0.8618(4) 0.065(2) Uani 1 1 d . . . .
H18A H 0.5118 1.2705 0.8392 0.078 Uiso 1 1 calc . . R .
H18B H 0.5853 1.2628 0.8764 0.078 Uiso 1 1 calc . . R .
C19 C 0.5229(3) 1.2116(3) 0.9156(3) 0.0609(17) Uani 1 1 d . . . .
H19A H 0.5148 1.2501 0.9397 0.073 Uiso 1 1 calc . . R .
H19B H 0.5575 1.1835 0.9411 0.073 Uiso 1 1 calc . . R .
C20 C 0.4608(3) 1.1686(3) 0.8939(3) 0.0534(14) Uani 1 1 d . . . .
H20A H 0.4497 1.1486 0.9288 0.064 Uiso 1 1 calc . . R .
H20B H 0.4249 1.1980 0.8727 0.064 Uiso 1 1 calc . . R .
C21 C 0.4702(2) 1.1129(3) 0.8525(3) 0.0419(12) Uani 1 1 d . . . .
H21 H 0.5041 1.0814 0.8756 0.050 Uiso 1 1 calc . . R .
C22 C 0.3527(3) 1.0060(3) 0.4186(3) 0.0444(13) Uani 1 1 d . . . .
H22 H 0.3674 0.9623 0.4051 0.053 Uiso 1 1 calc . . R .
C23 C 0.3739(3) 1.0650(4) 0.3856(3) 0.0631(18) Uani 1 1 d . . . .
H23A H 0.4211 1.0631 0.3922 0.076 Uiso 1 1 calc . . R .
H23B H 0.3634 1.1082 0.4022 0.076 Uiso 1 1 calc . . R .
C24 C 0.3409(4) 1.0628(5) 0.3178(4) 0.077(2) Uani 1 1 d . . . .
H24A H 0.3536 1.1028 0.2982 0.093 Uiso 1 1 calc . . R .
H24B H 0.3545 1.0218 0.3002 0.093 Uiso 1 1 calc . . R .
C25 C 0.2685(4) 1.0622(5) 0.3076(4) 0.078(2) Uani 1 1 d . . . .
H25A H 0.2547 1.1051 0.3221 0.094 Uiso 1 1 calc . . R .
H25B H 0.2473 1.0585 0.2643 0.094 Uiso 1 1 calc . . R .
C26 C 0.2480(3) 1.0036(4) 0.3399(3) 0.0589(16) Uani 1 1 d . . . .
H26A H 0.2594 0.9607 0.3233 0.071 Uiso 1 1 calc . . R .
H26B H 0.2008 1.0047 0.3326 0.071 Uiso 1 1 calc . . R .
C27 C 0.2795(3) 1.0051(3) 0.4073(2) 0.0439(13) Uani 1 1 d . . . .
H27 H 0.2649 1.0458 0.4256 0.053 Uiso 1 1 calc . . R .
C28 C 0.4167(3) 0.6620(3) 0.7702(3) 0.0459(13) Uani 1 1 d . . . .
C29 C 0.4693(3) 0.6752(3) 0.7468(3) 0.0428(12) Uani 1 1 d . . . .
H29 H 0.5080 0.6929 0.7720 0.051 Uiso 1 1 calc . . R .
C30 C 0.4646(3) 0.6623(3) 0.6867(3) 0.0439(13) Uani 1 1 d . . . .
C31 C 0.4069(3) 0.6392(3) 0.6499(3) 0.0491(14) Uani 1 1 d . . . .
H31 H 0.4033 0.6314 0.6088 0.059 Uiso 1 1 calc . . R .
C32 C 0.3544(3) 0.6271(3) 0.6720(3) 0.0440(13) Uani 1 1 d . . . .
C33 C 0.3596(3) 0.6389(2) 0.7317(2) 0.0388(12) Uani 1 1 d . . . .
H33 H 0.3236 0.6310 0.7467 0.047 Uiso 1 1 calc . . R .
C34 C 0.4252(3) 0.6704(3) 0.8344(3) 0.0423(12) Uani 1 1 d . . . .
H34 H 0.4640 0.6896 0.8580 0.051 Uiso 1 1 calc . . R .
C35 C 0.5196(3) 0.6750(3) 0.6616(3) 0.0491(14) Uani 1 1 d . . . .
H35 H 0.5146 0.6659 0.6205 0.059 Uiso 1 1 calc . . R .
C36 C 0.2945(3) 0.5967(3) 0.6335(2) 0.0424(12) Uani 1 1 d . . . .
H36 H 0.2582 0.5939 0.6489 0.051 Uiso 1 1 calc . . R .
C37 C 0.3970(2) 0.6619(3) 0.9245(2) 0.0344(11) Uani 1 1 d . . . .
H37 H 0.4414 0.6806 0.9396 0.041 Uiso 1 1 calc . . R .
C38 C 0.3940(3) 0.5927(3) 0.9539(3) 0.0464(13) Uani 1 1 d . . . .
H38A H 0.3512 0.5722 0.9368 0.056 Uiso 1 1 calc . . R .
H38B H 0.4266 0.5622 0.9454 0.056 Uiso 1 1 calc . . R .
C39 C 0.4058(3) 0.6002(3) 1.0207(3) 0.0499(14) Uani 1 1 d . . . .
H39A H 0.4006 0.5556 1.0382 0.060 Uiso 1 1 calc . . R .
H39B H 0.4506 0.6153 1.0382 0.060 Uiso 1 1 calc . . R .
C40 C 0.3616(3) 0.6490(3) 1.0363(3) 0.0508(14) Uani 1 1 d . . . .
H40A H 0.3730 0.6544 1.0802 0.061 Uiso 1 1 calc . . R .
H40B H 0.3173 0.6312 1.0231 0.061 Uiso 1 1 calc . . R .
C41 C 0.3642(3) 0.7188(3) 1.0071(2) 0.0440(13) Uani 1 1 d . . . .
H41A H 0.3324 0.7495 1.0168 0.053 Uiso 1 1 calc . . R .
H41B H 0.4074 0.7389 1.0231 0.053 Uiso 1 1 calc . . R .
C42 C 0.3498(2) 0.7110(3) 0.9391(2) 0.0359(11) Uani 1 1 d . . . .
H42 H 0.3052 0.6930 0.9230 0.043 Uiso 1 1 calc . . R .
C43 C 0.2281(3) 0.5424(3) 0.5510(3) 0.0488(13) Uani 1 1 d . . . .
H43 H 0.1981 0.5446 0.5769 0.059 Uiso 1 1 calc . . R .
C44 C 0.2389(4) 0.4686(3) 0.5373(3) 0.0645(18) Uani 1 1 d . . . .
H44A H 0.2729 0.4662 0.5162 0.077 Uiso 1 1 calc . . R .
H44B H 0.2541 0.4435 0.5753 0.077 Uiso 1 1 calc . . R .
C45 C 0.1793(4) 0.4351(4) 0.4997(4) 0.0675(18) Uani 1 1 d . . . .
H45A H 0.1898 0.3887 0.4896 0.081 Uiso 1 1 calc . . R .
H45B H 0.1472 0.4319 0.5228 0.081 Uiso 1 1 calc . . R .
C46 C 0.1513(4) 0.4736(3) 0.4436(3) 0.0629(17) Uani 1 1 d . . . .
H46A H 0.1105 0.4521 0.4215 0.075 Uiso 1 1 calc . . R .
H46B H 0.1812 0.4718 0.4181 0.075 Uiso 1 1 calc . . R .
C47 C 0.1389(3) 0.5464(3) 0.4562(3) 0.0559(15) Uani 1 1 d . . . .
H47A H 0.1221 0.5705 0.4178 0.067 Uiso 1 1 calc . . R .
H47B H 0.1057 0.5482 0.4781 0.067 Uiso 1 1 calc . . R .
C48 C 0.1984(3) 0.5820(3) 0.4922(3) 0.0490(14) Uani 1 1 d . . . .
H48 H 0.2304 0.5854 0.4683 0.059 Uiso 1 1 calc . . R .
C49 C 0.1633(3) 0.9020(3) 0.5310(2) 0.0400(12) Uani 1 1 d . . . .
H49 H 0.1536 0.9469 0.5400 0.048 Uiso 1 1 calc . . R .
C50 C 0.1378(3) 0.8472(3) 0.5567(2) 0.0403(12) Uani 1 1 d . . . .
C51 C 0.1522(3) 0.7820(3) 0.5425(2) 0.0418(12) Uani 1 1 d . . . .
H51 H 0.1351 0.7445 0.5587 0.050 Uiso 1 1 calc . . R .
C52 C 0.1916(3) 0.7711(3) 0.5046(2) 0.0410(12) Uani 1 1 d . . . .
C53 C 0.2169(3) 0.8247(3) 0.4805(3) 0.0440(13) Uani 1 1 d . . . .
H53 H 0.2442 0.8168 0.4554 0.053 Uiso 1 1 calc . . R .
C54 C 0.2017(3) 0.8917(3) 0.4937(2) 0.0399(12) Uani 1 1 d . . . .
C55 C 0.2270(2) 0.9493(3) 0.4691(2) 0.0403(12) Uani 1 1 d . . . .
H55 H 0.2179 0.9932 0.4813 0.048 Uiso 1 1 calc . . R .
C56 C 0.0978(3) 0.8583(3) 0.5961(2) 0.0399(12) Uani 1 1 d . . . .
H56 H 0.0831 0.8202 0.6134 0.048 Uiso 1 1 calc . . R .
C57 C 0.2075(3) 0.7002(3) 0.4915(2) 0.0410(12) Uani 1 1 d . . . .
H57 H 0.2380 0.6933 0.4694 0.049 Uiso 1 1 calc . . R .
C58 C 0.0385(2) 0.9219(3) 0.6481(2) 0.0384(11) Uani 1 1 d . . . .
H58 H 0.0341 0.8766 0.6658 0.046 Uiso 1 1 calc . . R .
C59 C -0.0265(3) 0.9459(3) 0.6098(3) 0.0489(13) Uani 1 1 d . . . .
H59A H -0.0453 0.9110 0.5797 0.059 Uiso 1 1 calc . . R .
H59B H -0.0208 0.9877 0.5884 0.059 Uiso 1 1 calc . . R .
C60 C -0.0722(3) 0.9597(4) 0.6482(3) 0.0516(15) Uani 1 1 d . . . .
H60A H -0.1137 0.9763 0.6227 0.062 Uiso 1 1 calc . . R .
H60B H -0.0802 0.9173 0.6675 0.062 Uiso 1 1 calc . . R .
C61 C -0.0440(3) 1.0117(3) 0.6955(3) 0.0480(13) Uani 1 1 d . . . .
H61A H -0.0735 1.0193 0.7208 0.058 Uiso 1 1 calc . . R .
H61B H -0.0385 1.0552 0.6763 0.058 Uiso 1 1 calc . . R .
C62 C 0.0215(3) 0.9870(3) 0.7343(2) 0.0401(12) Uani 1 1 d . . . .
H62A H 0.0400 1.0218 0.7646 0.048 Uiso 1 1 calc . . R .
H62B H 0.0151 0.9453 0.7556 0.048 Uiso 1 1 calc . . R .
C63 C 0.0678(2) 0.9726(3) 0.6977(2) 0.0348(11) Uani 1 1 d . . . .
H63 H 0.0784 1.0156 0.6798 0.042 Uiso 1 1 calc . . R .
C64 C 0.1788(2) 0.9729(3) 0.7396(2) 0.0359(11) Uani 1 1 d . . . .
H64 H 0.1784 1.0127 0.7167 0.043 Uiso 1 1 calc . . R .
C65 C 0.2403(2) 0.9493(3) 0.7788(2) 0.0408(12) Uani 1 1 d . . . .
C66 C 0.2946(2) 0.9902(3) 0.7894(2) 0.0373(11) Uani 1 1 d . . . .
H66 H 0.2919 1.0326 0.7697 0.045 Uiso 1 1 calc . . R .
C67 C 0.3531(2) 0.9699(3) 0.8286(2) 0.0383(11) Uani 1 1 d . . . .
C68 C 0.3567(3) 0.9054(3) 0.8551(2) 0.0408(12) Uani 1 1 d . . . .
H68 H 0.3963 0.8899 0.8804 0.049 Uiso 1 1 calc . . R .
C69 C 0.3033(3) 0.8649(3) 0.8446(3) 0.0438(13) Uani 1 1 d . . . .
C70 C 0.2459(2) 0.8859(3) 0.8070(2) 0.0383(11) Uani 1 1 d . . . .
H70 H 0.2095 0.8571 0.8000 0.046 Uiso 1 1 calc . . R .
C71 C 0.4100(2) 1.0132(3) 0.8444(2) 0.0406(12) Uani 1 1 d . . . .
H71 H 0.4494 0.9934 0.8660 0.049 Uiso 1 1 calc . . R .
C72 C 0.3052(3) 0.7988(3) 0.8751(2) 0.0386(12) Uani 1 1 d . . . .
H72 H 0.2673 0.7721 0.8663 0.046 Uiso 1 1 calc . . R .
C73 C 0.3850(12) 0.8995(9) 0.6955(10) 0.114(7) Uiso 0.50 1 d C 5 D .
H73A H 0.3602 0.9226 0.7192 0.171 Uiso 0.50 1 calc C 5 R .
H73B H 0.3566 0.8878 0.6563 0.171 Uiso 0.50 1 calc C 5 R .
H73C H 0.4192 0.9293 0.6904 0.171 Uiso 0.50 1 calc C 5 R .
C74 C 0.3427(5) 0.8120(13) 0.7003(11) 0.105(6) Uiso 0.50 1 d A 4 D .
H74A H 0.3677 0.7713 0.7154 0.158 Uiso 0.50 1 calc A 4 R .
H74B H 0.3546 0.8482 0.7300 0.158 Uiso 0.50 1 calc A 4 R .
H74C H 0.3517 0.8263 0.6631 0.158 Uiso 0.50 1 calc A 4 R .
C75 C 0.3123(15) 0.7951(17) 0.6159(14) 0.132(8) Uiso 0.50 1 d D 2 . .
H75A H 0.3184 0.7554 0.6420 0.198 Uiso 0.50 1 calc D 2 R .
H75B H 0.2745 0.7884 0.5820 0.198 Uiso 0.50 1 calc D 2 R .
H75C H 0.3060 0.8352 0.6384 0.198 Uiso 0.50 1 calc D 2 R .
C76 C 0.2849(7) 0.8701(5) 0.6510(7) 0.062(3) Uiso 0.50 1 d B 3 D .
H76A H 0.2854 0.8652 0.6930 0.094 Uiso 0.50 1 calc B 3 R .
H76B H 0.3126 0.8356 0.6407 0.094 Uiso 0.50 1 calc B 3 R .
H76C H 0.2409 0.8644 0.6257 0.094 Uiso 0.50 1 calc B 3 R .
C77 C 0.3791(11) 0.8163(13) 0.6558(10) 0.104(6) Uiso 0.50 1 d E 1 . .
H77A H 0.3588 0.7803 0.6732 0.156 Uiso 0.50 1 calc E 1 R .
H77B H 0.3605 0.8600 0.6619 0.156 Uiso 0.50 1 calc E 1 R .
H77C H 0.4254 0.8168 0.6752 0.156 Uiso 0.50 1 calc E 1 R .
C79 C 0.2074(7) 0.7225(5) 0.7050(6) 0.098(4) Uiso 0.75 1 d M 2 D .
H79A H 0.2493 0.7409 0.7265 0.147 Uiso 0.75 1 calc M 2 R .
H79B H 0.1737 0.7550 0.7065 0.147 Uiso 0.75 1 calc M 2 R .
H79C H 0.2066 0.7141 0.6633 0.147 Uiso 0.75 1 calc M 2 R .
C80A C 0.4161(8) 0.5963(8) 0.4938(8) 0.152(5) Uiso 0.50 1 d O 1 D .
H80D H 0.3995 0.5927 0.4503 0.228 Uiso 0.50 1 calc O 1 R .
H80E H 0.4631 0.5939 0.5049 0.228 Uiso 0.50 1 calc O 1 R .
H80F H 0.4027 0.6395 0.5071 0.228 Uiso 0.50 1 calc O 1 R .
C80B C 0.4161(8) 0.5963(8) 0.4938(8) 0.152(5) Uiso 0.50 1 d N 2 . .
H80A H 0.4418 0.6336 0.4848 0.228 Uiso 0.50 1 calc N 2 R .
H80B H 0.4106 0.5616 0.4628 0.228 Uiso 0.50 1 calc N 2 R .
H80C H 0.4381 0.5767 0.5326 0.228 Uiso 0.50 1 calc N 2 R .
C82 C 0.6920(7) 0.7417(8) 0.8459(6) 0.125(4) Uiso 1 1 d . . . .
H82A H 0.7113 0.7176 0.8833 0.188 Uiso 0.50 1 calc K 1 R .
H82B H 0.7235 0.7457 0.8228 0.188 Uiso 0.50 1 calc K 1 R .
H82C H 0.6545 0.7165 0.8226 0.188 Uiso 0.50 1 calc K 1 R .
H82D H 0.7006 0.7420 0.8895 0.188 Uiso 0.50 1 calc K 2 R .
H82E H 0.7101 0.7824 0.8329 0.188 Uiso 0.50 1 calc K 2 R .
H82F H 0.7117 0.7016 0.8335 0.188 Uiso 0.50 1 calc K 2 R .
C83A C 0.2902(7) 1.0985(6) 0.6423(7) 0.137(5) Uiso 0.50 1 d F 2 D .
H83A H 0.2524 1.0965 0.6578 0.206 Uiso 0.50 1 calc F 2 R .
H83B H 0.3213 1.0642 0.6621 0.206 Uiso 0.50 1 calc F 2 R .
H83C H 0.2772 1.0900 0.5992 0.206 Uiso 0.50 1 calc F 2 R .
C83B C 0.2902(7) 1.0985(6) 0.6423(7) 0.137(5) Uiso 0.50 1 d G 1 . .
H83D H 0.3207 1.0625 0.6593 0.206 Uiso 0.50 1 calc G 1 R .
H83E H 0.3137 1.1400 0.6390 0.206 Uiso 0.50 1 calc G 1 R .
H83F H 0.2642 1.0849 0.6025 0.206 Uiso 0.50 1 calc G 1 R .
O18 O 0.4844(4) 0.8186(5) 0.9458(4) 0.0517(19) Uiso 0.50 1 d . . . .
H18 H 0.4869 0.7775 0.9551 0.078 Uiso 0.50 1 calc . . R .
C85 C 0.0650(7) 0.8015(8) 0.8053(5) 0.125(4) Uiso 1 1 d . . D .
H85A H 0.0774 0.7618 0.8311 0.188 Uiso 1 1 calc . . R .
H85B H 0.0188 0.7999 0.7860 0.188 Uiso 1 1 calc . . R .
H85C H 0.0752 0.8426 0.8295 0.188 Uiso 1 1 calc . . R .
C86 C 0.5064(9) 0.8397(10) 0.8178(8) 0.120(5) Uiso 0.75 1 d . . . .
H86A H 0.5202 0.8870 0.8232 0.180 Uiso 0.75 1 calc . . R .
H86B H 0.4617 0.8361 0.8194 0.180 Uiso 0.75 1 calc . . R .
H86C H 0.5099 0.8236 0.7789 0.180 Uiso 0.75 1 calc . . R .
C87 C 0.7653(8) 0.9037(9) 0.8668(7) 0.072(4) Uiso 0.50 1 d J 1 . .
H87A H 0.8084 0.8873 0.8680 0.108 Uiso 0.50 1 calc J 1 R .
H87B H 0.7390 0.8658 0.8735 0.108 Uiso 0.50 1 calc J 1 R .
H87C H 0.7684 0.9377 0.8981 0.108 Uiso 0.50 1 calc J 1 R .
C88 C 0.4482(12) 0.4928(13) 0.5633(11) 0.109(6) Uiso 0.50 1 d P 2 . .
H88A H 0.4688 0.5311 0.5878 0.163 Uiso 0.50 1 calc P 2 R .
H88B H 0.4172 0.5096 0.5273 0.163 Uiso 0.50 1 calc P 2 R .
H88C H 0.4809 0.4655 0.5521 0.163 Uiso 0.50 1 calc P 2 R .
C89 C 0.3176(15) 0.4770(17) 0.3886(13) 0.133(8) Uiso 0.50 1 d Q 2 . .
H89A H 0.3120 0.4279 0.3849 0.199 Uiso 0.50 1 calc Q 2 R .
H89B H 0.3399 0.4931 0.3598 0.199 Uiso 0.50 1 calc Q 2 R .
H89C H 0.2754 0.4988 0.3805 0.199 Uiso 0.50 1 calc Q 2 R .
C90 C 0.1390(10) 0.9294(7) 0.2155(10) 0.096(5) Uiso 0.50 1 d . . D .
H90A H 0.1056 0.9484 0.1823 0.144 Uiso 0.50 1 calc . . R .
H90B H 0.1801 0.9295 0.2054 0.144 Uiso 0.50 1 calc . . R .
H90C H 0.1427 0.9568 0.2514 0.144 Uiso 0.50 1 calc . . R .
C81 C 0.3751(9) 1.1563(9) 0.5149(8) 0.086(5) Uiso 0.50 1 d H 1 . .
H81A H 0.3797 1.1253 0.4835 0.129 Uiso 0.50 1 calc H 1 R .
H81B H 0.3844 1.1322 0.5530 0.129 Uiso 0.50 1 calc H 1 DR .
H81C H 0.4051 1.1940 0.5180 0.129 Uiso 0.50 1 calc H 1 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'
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
C74 O1 H1A 109.5 . .
C76 O2 H2 109.5 . .
C73 O3 H3A 109.5 . .
C75 O4A H4A 109.5 . .
C83A O5 H5A 109.5 . .
C81 O7 H7A 109.5 . .
C90 O9 H9A 109.5 . .
C87 O14 H14 109.5 . .
C82 O15 H15A 109.5 . .
C82 O16 H16A 109.5 . .
C86 O17 H17 109.5 . .
H84A C84 H84B 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O18 C84 H84A 109.5 . .
O18 C84 H84B 109.5 . .
O18 C84 H84C 109.5 . .
C85 O20 H20 109.5 . .
C79 O21 H21A 109.5 . .
C80A O23 H23 109.5 . .
C88 O24 H24 109.5 . .
C89 O25 H25 109.5 . .
C7 N1 C10 118.1(4) . .
C35 N2 C15 116.2(5) . .
C36 N3 C43 117.2(5) . .
C57 N4 C48 119.6(5) . .
C72 N5 C42 117.3(4) . .
C34 N6 C37 117.4(4) . .
C64 N7 C63 117.9(4) . .
C56 N8 C58 117.8(4) . .
C55 N9 C27 119.0(5) . .
C9 N10 H10 120.6 . .
C9 N10 C22 118.7(5) . .
C22 N10 H10 120.6 . .
C71 N11 C21 118.4(4) . .
C8 N12 C16 117.7(4) . .
C2 C1 H1 118.8 . .
C6 C1 H1 118.8 . .
C6 C1 C2 122.4(5) . .
C1 C2 C3 117.0(5) . .
C1 C2 C8 123.6(5) . .
C3 C2 C8 119.4(5) . .
C2 C3 H3 119.3 . .
C4 C3 C2 121.5(5) . .
C4 C3 H3 119.3 . .
C3 C4 C5 119.1(6) . .
C3 C4 C9 122.5(5) . .
C5 C4 C9 118.4(6) . .
C4 C5 H5 119.6 . .
C6 C5 C4 120.7(6) . .
C6 C5 H5 119.6 . .
C1 C6 C5 119.1(5) . .
C1 C6 C7 120.1(5) . .
C5 C6 C7 120.8(5) . .
N1 C7 C6 122.8(5) . .
N1 C7 H7 118.6 . .
C6 C7 H7 118.6 . .
N12 C8 C2 121.2(5) . .
N12 C8 H8 119.4 . .
C2 C8 H8 119.4 . .
N10 C9 C4 126.0(6) . .
N10 C9 H9 117.0 . .
C4 C9 H9 117.0 . .
N1 C10 H10A 109.3 . .
N1 C10 C11 109.3(4) . .
N1 C10 C15 109.3(4) . .
C11 C10 H10A 109.3 . .
C15 C10 H10A 109.3 . .
C15 C10 C11 110.3(4) . .
C10 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
C12 C11 C10 111.7(5) . .
C12 C11 H11A 109.3 . .
C12 C11 H11B 109.3 . .
C11 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
C11 C12 C13 111.4(5) . .
H12A C12 H12B 108.0 . .
C13 C12 H12A 109.3 . .
C13 C12 H12B 109.3 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
C14 C13 C12 110.6(5) . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
C13 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
C13 C14 C15 111.1(5) . .
H14A C14 H14B 108.0 . .
C15 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
N2 C15 C10 108.9(4) . .
N2 C15 C14 109.1(4) . .
N2 C15 H15 109.5 . .
C10 C15 C14 110.3(5) . .
C10 C15 H15 109.5 . .
C14 C15 H15 109.5 . .
N12 C16 H16 109.6 . .
N12 C16 C17 109.0(5) . .
N12 C16 C21 109.0(4) . .
C17 C16 H16 109.6 . .
C21 C16 H16 109.6 . .
C21 C16 C17 110.1(5) . .
C16 C17 H17A 109.4 . .
C16 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
C18 C17 C16 111.3(5) . .
C18 C17 H17A 109.4 . .
C18 C17 H17B 109.4 . .
C17 C18 H18A 109.2 . .
C17 C18 H18B 109.2 . .
C17 C18 C19 112.2(5) . .
H18A C18 H18B 107.9 . .
C19 C18 H18A 109.2 . .
C19 C18 H18B 109.2 . .
C18 C19 H19A 109.6 . .
C18 C19 H19B 109.6 . .
C18 C19 C20 110.3(6) . .
H19A C19 H19B 108.1 . .
C20 C19 H19A 109.6 . .
C20 C19 H19B 109.6 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
C21 C20 C19 110.6(5) . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
N11 C21 C16 109.3(4) . .
N11 C21 C20 109.1(4) . .
N11 C21 H21 108.5 . .
C16 C21 H21 108.5 . .
C20 C21 C16 112.9(5) . .
C20 C21 H21 108.5 . .
N10 C22 H22 109.7 . .
N10 C22 C23 108.6(5) . .
N10 C22 C27 108.1(4) . .
C23 C22 H22 109.7 . .
C23 C22 C27 111.0(5) . .
C27 C22 H22 109.7 . .
C22 C23 H23A 109.3 . .
C22 C23 H23B 109.3 . .
C22 C23 C24 111.7(6) . .
H23A C23 H23B 107.9 . .
C24 C23 H23A 109.3 . .
C24 C23 H23B 109.3 . .
C23 C24 H24A 109.8 . .
C23 C24 H24B 109.8 . .
H24A C24 H24B 108.2 . .
C25 C24 C23 109.4(6) . .
C25 C24 H24A 109.8 . .
C25 C24 H24B 109.8 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 108.0 . .
C26 C25 C24 110.9(6) . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
C25 C26 H26A 109.1 . .
C25 C26 H26B 109.1 . .
C25 C26 C27 112.7(6) . .
H26A C26 H26B 107.8 . .
C27 C26 H26A 109.1 . .
C27 C26 H26B 109.1 . .
N9 C27 C22 109.4(4) . .
N9 C27 C26 107.3(5) . .
N9 C27 H27 110.3 . .
C22 C27 H27 110.3 . .
C26 C27 C22 109.1(4) . .
C26 C27 H27 110.3 . .
C29 C28 C34 118.7(5) . .
C33 C28 C29 118.6(5) . .
C33 C28 C34 122.6(5) . .
C28 C29 H29 119.9 . .
C30 C29 C28 120.3(5) . .
C30 C29 H29 119.9 . .
C29 C30 C35 121.0(5) . .
C31 C30 C29 119.2(5) . .
C31 C30 C35 119.7(5) . .
C30 C31 H31 119.4 . .
C30 C31 C32 121.1(5) . .
C32 C31 H31 119.4 . .
C31 C32 C36 120.8(5) . .
C33 C32 C31 119.4(5) . .
C33 C32 C36 119.6(5) . .
C28 C33 H33 119.4 . .
C32 C33 C28 121.2(5) . .
C32 C33 H33 119.4 . .
N6 C34 C28 122.4(5) . .
N6 C34 H34 118.8 . .
C28 C34 H34 118.8 . .
N2 C35 C30 122.5(5) . .
N2 C35 H35 118.8 . .
C30 C35 H35 118.8 . .
N3 C36 C32 123.6(5) . .
N3 C36 H36 118.2 . .
C32 C36 H36 118.2 . .
N6 C37 H37 109.1 . .
N6 C37 C38 109.1(4) . .
N6 C37 C42 109.6(4) . .
C38 C37 H37 109.1 . .
C42 C37 H37 109.1 . .
C42 C37 C38 110.9(4) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
C39 C38 C37 110.8(5) . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
C38 C39 H39A 109.2 . .
C38 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C40 C39 C38 112.1(5) . .
C40 C39 H39A 109.2 . .
C40 C39 H39B 109.2 . .
C39 C40 H40A 109.2 . .
C39 C40 H40B 109.2 . .
C39 C40 C41 111.9(5) . .
H40A C40 H40B 107.9 . .
C41 C40 H40A 109.2 . .
C41 C40 H40B 109.2 . .
C40 C41 H41A 109.7 . .
C40 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
C42 C41 C40 109.9(4) . .
C42 C41 H41A 109.7 . .
C42 C41 H41B 109.7 . .
N5 C42 C37 109.9(4) . .
N5 C42 C41 109.6(4) . .
N5 C42 H42 109.3 . .
C37 C42 C41 109.5(4) . .
C37 C42 H42 109.3 . .
C41 C42 H42 109.3 . .
N3 C43 H43 109.2 . .
N3 C43 C44 110.5(5) . .
N3 C43 C48 108.4(5) . .
C44 C43 H43 109.2 . .
C44 C43 C48 110.4(5) . .
C48 C43 H43 109.2 . .
C43 C44 H44A 109.0 . .
C43 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
C45 C44 C43 112.8(6) . .
C45 C44 H44A 109.0 . .
C45 C44 H44B 109.0 . .
C44 C45 H45A 109.3 . .
C44 C45 H45B 109.3 . .
H45A C45 H45B 108.0 . .
C46 C45 C44 111.5(6) . .
C46 C45 H45A 109.3 . .
C46 C45 H45B 109.3 . .
C45 C46 H46A 109.3 . .
C45 C46 H46B 109.3 . .
C45 C46 C47 111.7(6) . .
H46A C46 H46B 107.9 . .
C47 C46 H46A 109.3 . .
C47 C46 H46B 109.3 . .
C46 C47 H47A 109.1 . .
C46 C47 H47B 109.1 . .
H47A C47 H47B 107.8 . .
C48 C47 C46 112.6(5) . .
C48 C47 H47A 109.1 . .
C48 C47 H47B 109.1 . .
N4 C48 C43 107.5(5) . .
N4 C48 C47 110.1(5) . .
N4 C48 H48 109.8 . .
C43 C48 H48 109.8 . .
C47 C48 C43 109.9(5) . .
C47 C48 H48 109.8 . .
C50 C49 H49 119.1 . .
C54 C49 H49 119.1 . .
C54 C49 C50 121.8(5) . .
C49 C50 C56 121.5(5) . .
C51 C50 C49 118.1(5) . .
C51 C50 C56 120.4(5) . .
C50 C51 H51 119.7 . .
C50 C51 C52 120.6(5) . .
C52 C51 H51 119.7 . .
C51 C52 C57 119.2(5) . .
C53 C52 C51 120.9(5) . .
C53 C52 C57 119.9(5) . .
C52 C53 H53 120.4 . .
C52 C53 C54 119.3(5) . .
C54 C53 H53 120.4 . .
C49 C54 C53 119.4(5) . .
C49 C54 C55 119.5(5) . .
C53 C54 C55 121.0(5) . .
N9 C55 C54 123.8(5) . .
N9 C55 H55 118.1 . .
C54 C55 H55 118.1 . .
N8 C56 C50 122.8(5) . .
N8 C56 H56 118.6 . .
C50 C56 H56 118.6 . .
N4 C57 C52 122.9(5) . .
N4 C57 H57 118.5 . .
C52 C57 H57 118.5 . .
N8 C58 H58 110.1 . .
N8 C58 C59 107.1(4) . .
N8 C58 C63 108.0(4) . .
C59 C58 H58 110.1 . .
C59 C58 C63 111.4(5) . .
C63 C58 H58 110.1 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
C58 C59 C60 110.8(5) . .
H59A C59 H59B 108.1 . .
C60 C59 H59A 109.5 . .
C60 C59 H59B 109.5 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 108.1 . .
C61 C60 C59 110.6(5) . .
C61 C60 H60A 109.5 . .
C61 C60 H60B 109.5 . .
C60 C61 H61A 109.7 . .
C60 C61 H61B 109.7 . .
C60 C61 C62 109.7(5) . .
H61A C61 H61B 108.2 . .
C62 C61 H61A 109.7 . .
C62 C61 H61B 109.7 . .
C61 C62 H62A 109.2 . .
C61 C62 H62B 109.2 . .
H62A C62 H62B 107.9 . .
C63 C62 C61 112.0(4) . .
C63 C62 H62A 109.2 . .
C63 C62 H62B 109.2 . .
N7 C63 C58 107.3(4) . .
N7 C63 C62 110.0(4) . .
N7 C63 H63 109.7 . .
C58 C63 H63 109.7 . .
C62 C63 C58 110.2(4) . .
C62 C63 H63 109.7 . .
N7 C64 H64 118.6 . .
N7 C64 C65 122.7(5) . .
C65 C64 H64 118.6 . .
C66 C65 C64 120.3(5) . .
C66 C65 C70 118.3(5) . .
C70 C65 C64 121.4(5) . .
C65 C66 H66 119.4 . .
C65 C66 C67 121.2(5) . .
C67 C66 H66 119.4 . .
C66 C67 C68 118.4(5) . .
C66 C67 C71 123.1(5) . .
C68 C67 C71 118.5(5) . .
C67 C68 H68 119.8 . .
C69 C68 C67 120.5(5) . .
C69 C68 H68 119.8 . .
C68 C69 C70 120.5(5) . .
C68 C69 C72 121.1(5) . .
C70 C69 C72 118.3(5) . .
C65 C70 H70 119.5 . .
C69 C70 C65 121.0(5) . .
C69 C70 H70 119.5 . .
N11 C71 C67 124.4(5) . .
N11 C71 H71 117.8 . .
C67 C71 H71 117.8 . .
N5 C72 C69 123.1(5) . .
N5 C72 H72 118.5 . .
C69 C72 H72 118.5 . .
O3 C73 H73A 109.5 . .
O3 C73 H73B 109.5 . .
O3 C73 H73C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O1 C74 H74A 109.5 . .
O1 C74 H74B 109.5 . .
O1 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O4A C75 H75A 109.5 . .
O4A C75 H75B 109.5 . .
O4A C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O2 C76 H76A 109.5 . .
O2 C76 H76B 109.5 . .
O2 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O21 C79 H79A 109.5 . .
O21 C79 H79B 109.5 . .
O21 C79 H79C 109.5 . .
H79A C79 H79B 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O23 C80A H80D 109.5 . .
O23 C80A H80E 109.5 . .
O23 C80A H80F 109.5 . .
H80D C80A H80E 109.5 . .
H80D C80A H80F 109.5 . .
H80E C80A H80F 109.5 . .
O15 C82 H82A 109.5 . .
O15 C82 H82B 109.5 . .
O15 C82 H82C 109.5 . .
O15 C82 H82D 76.0 . .
O15 C82 H82E 58.8 . .
O15 C82 H82F 168.2 . .
O16 C82 O15 77.4(12) . .
O16 C82 H82A 121.0 . .
O16 C82 H82B 123.4 . .
O16 C82 H82C 32.1 . .
O16 C82 H82D 109.5 . .
O16 C82 H82E 109.5 . .
O16 C82 H82F 109.5 . .
H82A C82 H82B 109.5 . .
H82A C82 H82C 109.5 . .
H82A C82 H82D 33.8 . .
H82A C82 H82E 124.3 . .
H82A C82 H82F 75.7 . .
H82B C82 H82C 109.5 . .
H82B C82 H82D 126.9 . .
H82B C82 H82E 50.7 . .
H82B C82 H82F 58.8 . .
H82C C82 H82D 118.2 . .
H82C C82 H82E 126.0 . .
H82C C82 H82F 77.7 . .
H82D C82 H82E 109.5 . .
H82D C82 H82F 109.5 . .
H82E C82 H82F 109.5 . .
O5 C83A H83A 109.5 . .
O5 C83A H83B 109.5 . .
O5 C83A H83C 109.5 . .
H83A C83A H83B 109.5 . .
H83A C83A H83C 109.5 . .
H83B C83A H83C 109.5 . .
C84 O18 H18 109.5 . .
O20 C85 H85A 109.5 . .
O20 C85 H85B 109.5 . .
O20 C85 H85C 109.5 . .
H85A C85 H85B 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O17 C86 H86A 109.5 . .
O17 C86 H86B 109.5 . .
O17 C86 H86C 109.5 . .
H86A C86 H86B 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
O14 C87 H87A 109.5 . .
O14 C87 H87B 109.5 . .
O14 C87 H87C 109.5 . .
H87A C87 H87B 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O24 C88 H88A 109.5 . .
O24 C88 H88B 109.5 . .
O24 C88 H88C 109.5 . .
H88A C88 H88B 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O25 C89 H89A 109.5 . .
O25 C89 H89B 109.5 . .
O25 C89 H89C 109.5 . .
H89A C89 H89B 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
O9 C90 H90A 109.5 . .
O9 C90 H90B 109.5 . .
O9 C90 H90C 109.5 . .
H90A C90 H90B 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
O7 C81 H81A 109.5 . .
O7 C81 H81B 109.5 . .
O7 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 H1A 0.8400 .
O1 C74 1.431(5) .
O2 H2 0.8400 .
O2 C76 1.433(5) .
O3 H3A 0.8400 .
O3 C73 1.423(5) .
O4A H4A 0.8400 .
O4A C75 1.45(3) .
O5 H5A 0.8400 .
O5 C83A 1.432(5) .
O6 H6 0.8400 .
O7 H7A 0.8400 .
O7 C81 1.21(3) .
O9 H9A 0.8400 .
O9 C90 1.433(5) .
O14 H14 0.8400 .
O14 C87 1.56(2) .
O15 H15A 0.8400 .
O15 C82 1.511(19) .
O16 H16A 0.8400 .
O16 C82 1.43(2) .
O17 H17 0.8400 .
O17 C86 1.37(2) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C84 O18 1.458(10) .
O20 H20 0.8400 .
O20 C85 1.422(5) .
O21 H21A 0.8400 .
O21 C79 1.427(5) .
O22 H22A 0.8400 .
O23 H23 0.8400 .
O23 C80A 1.440(5) .
O24 H24 0.8400 .
O24 C88 1.21(4) .
O25 H25 0.8400 .
O25 C89 1.42(3) .
N1 C7 1.254(7) .
N1 C10 1.461(7) .
N2 C15 1.469(7) .
N2 C35 1.252(8) .
N3 C36 1.247(8) .
N3 C43 1.477(8) .
N4 C48 1.449(8) .
N4 C57 1.265(8) .
N5 C42 1.456(7) .
N5 C72 1.260(7) .
N6 C34 1.276(7) .
N6 C37 1.464(7) .
N7 C63 1.459(7) .
N7 C64 1.263(7) .
N8 C56 1.274(7) .
N8 C58 1.472(7) .
N9 C27 1.432(8) .
N9 C55 1.279(7) .
N10 H10 0.8800 .
N10 C9 1.266(8) .
N10 C22 1.443(8) .
N11 C21 1.465(7) .
N11 C71 1.262(7) .
N12 C8 1.286(8) .
N12 C16 1.452(8) .
C1 H1 0.9500 .
C1 C2 1.400(8) .
C1 C6 1.371(8) .
C2 C3 1.410(9) .
C2 C8 1.449(9) .
C3 H3 0.9500 .
C3 C4 1.382(9) .
C4 C5 1.393(8) .
C4 C9 1.471(9) .
C5 H5 0.9500 .
C5 C6 1.387(8) .
C6 C7 1.479(8) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 H10A 1.0000 .
C10 C11 1.536(8) .
C10 C15 1.524(8) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.503(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.523(11) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.517(9) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.531(8) .
C15 H15 1.0000 .
C16 H16 1.0000 .
C16 C17 1.538(8) .
C16 C21 1.527(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.519(10) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.539(12) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.553(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.512(9) .
C21 H21 1.0000 .
C22 H22 1.0000 .
C22 C23 1.533(8) .
C22 C27 1.535(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.546(11) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.520(12) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.510(11) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.532(9) .
C27 H27 1.0000 .
C28 C29 1.414(8) .
C28 C33 1.392(8) .
C28 C34 1.463(9) .
C29 H29 0.9500 .
C29 C30 1.397(9) .
C30 C31 1.387(9) .
C30 C35 1.483(9) .
C31 H31 0.9500 .
C31 C32 1.390(8) .
C32 C33 1.382(8) .
C32 C36 1.488(8) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 H37 1.0000 .
C37 C38 1.539(7) .
C37 C42 1.514(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.511(9) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.473(9) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C41 1.547(8) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.536(7) .
C42 H42 1.0000 .
C43 H43 1.0000 .
C43 C44 1.526(9) .
C43 C48 1.556(9) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C45 1.502(11) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.491(11) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.509(10) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.507(9) .
C48 H48 1.0000 .
C49 H49 0.9500 .
C49 C50 1.420(8) .
C49 C54 1.370(8) .
C50 C51 1.387(8) .
C50 C56 1.437(8) .
C51 H51 0.9500 .
C51 C52 1.401(8) .
C52 C53 1.381(8) .
C52 C57 1.494(8) .
C53 H53 0.9500 .
C53 C54 1.420(8) .
C54 C55 1.448(8) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 H58 1.0000 .
C58 C59 1.525(8) .
C58 C63 1.531(8) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 C60 1.526(8) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C60 C61 1.509(10) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C61 C62 1.540(8) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C62 C63 1.509(7) .
C63 H63 1.0000 .
C64 H64 0.9500 .
C64 C65 1.472(8) .
C65 C66 1.391(8) .
C65 C70 1.406(8) .
C66 H66 0.9500 .
C66 C67 1.404(7) .
C67 C68 1.410(8) .
C67 C71 1.463(8) .
C68 H68 0.9500 .
C68 C69 1.372(8) .
C69 C70 1.376(8) .
C69 C72 1.482(8) .
C70 H70 0.9500 .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80A H80D 0.9800 .
C80A H80E 0.9800 .
C80A H80F 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C82 H82D 0.9800 .
C82 H82E 0.9800 .
C82 H82F 0.9800 .
C83A H83A 0.9800 .
C83A H83B 0.9800 .
C83A H83C 0.9800 .
O18 H18 0.8400 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
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
N1 C10 C11 C12 -175.9(5) . . . .
N1 C10 C15 N2 -64.0(5) . . . .
N1 C10 C15 C14 176.3(4) . . . .
N3 C43 C44 C45 -173.7(6) . . . .
N3 C43 C48 N4 -65.6(6) . . . .
N3 C43 C48 C47 174.6(5) . . . .
N6 C37 C38 C39 -177.3(4) . . . .
N6 C37 C42 N5 -61.0(5) . . . .
N6 C37 C42 C41 178.5(4) . . . .
N7 C64 C65 C66 -169.6(5) . . . .
N7 C64 C65 C70 9.5(8) . . . .
N8 C58 C59 C60 -173.9(5) . . . .
N8 C58 C63 N7 -68.1(5) . . . .
N8 C58 C63 C62 172.1(4) . . . .
N10 C22 C23 C24 -175.1(5) . . . .
N10 C22 C27 N9 -68.8(6) . . . .
N10 C22 C27 C26 174.1(5) . . . .
N12 C16 C17 C18 -174.6(5) . . . .
N12 C16 C21 N11 -62.6(5) . . . .
N12 C16 C21 C20 175.8(4) . . . .
C1 C2 C3 C4 -2.0(8) . . . .
C1 C2 C8 N12 1.1(9) . . . .
C1 C6 C7 N1 -170.3(5) . . . .
C2 C1 C6 C5 -4.6(8) . . . .
C2 C1 C6 C7 175.4(5) . . . .
C2 C3 C4 C5 2.3(8) . . . .
C2 C3 C4 C9 -177.2(5) . . . .
C3 C2 C8 N12 -178.8(5) . . . .
C3 C4 C5 C6 -3.8(8) . . . .
C3 C4 C9 N10 6.4(9) . . . .
C4 C5 C6 C1 4.9(8) . . . .
C4 C5 C6 C7 -175.2(5) . . . .
C5 C4 C9 N10 -173.1(6) . . . .
C5 C6 C7 N1 9.7(8) . . . .
C6 C1 C2 C3 3.1(8) . . . .
C6 C1 C2 C8 -176.8(5) . . . .
C7 N1 C10 C11 -120.8(5) . . . .
C7 N1 C10 C15 118.4(5) . . . .
C8 N12 C16 C17 -118.5(5) . . . .
C8 N12 C16 C21 121.3(5) . . . .
C8 C2 C3 C4 178.0(5) . . . .
C9 N10 C22 C23 -121.1(6) . . . .
C9 N10 C22 C27 118.4(6) . . . .
C9 C4 C5 C6 175.8(5) . . . .
C10 N1 C7 C6 178.3(5) . . . .
C10 C11 C12 C13 55.5(7) . . . .
C11 C10 C15 N2 175.9(4) . . . .
C11 C10 C15 C14 56.2(5) . . . .
C11 C12 C13 C14 -55.8(7) . . . .
C12 C13 C14 C15 56.8(7) . . . .
C13 C14 C15 N2 -177.1(5) . . . .
C13 C14 C15 C10 -57.5(7) . . . .
C15 N2 C35 C30 178.5(5) . . . .
C15 C10 C11 C12 -55.8(6) . . . .
C16 N12 C8 C2 -179.2(5) . . . .
C16 C17 C18 C19 55.9(7) . . . .
C17 C16 C21 N11 177.8(4) . . . .
C17 C16 C21 C20 56.2(6) . . . .
C17 C18 C19 C20 -55.1(7) . . . .
C18 C19 C20 C21 54.4(7) . . . .
C19 C20 C21 N11 -177.9(5) . . . .
C19 C20 C21 C16 -56.2(6) . . . .
C21 N11 C71 C67 177.1(5) . . . .
C21 C16 C17 C18 -55.0(6) . . . .
C22 N10 C9 C4 177.4(5) . . . .
C22 C23 C24 C25 56.2(9) . . . .
C23 C22 C27 N9 172.2(5) . . . .
C23 C22 C27 C26 55.1(7) . . . .
C23 C24 C25 C26 -56.4(10) . . . .
C24 C25 C26 C27 58.4(9) . . . .
C25 C26 C27 N9 -175.2(5) . . . .
C25 C26 C27 C22 -56.8(7) . . . .
C27 N9 C55 C54 175.7(5) . . . .
C27 C22 C23 C24 -56.5(7) . . . .
C28 C29 C30 C31 2.7(8) . . . .
C28 C29 C30 C35 -179.1(5) . . . .
C29 C28 C33 C32 1.6(8) . . . .
C29 C28 C34 N6 -172.6(5) . . . .
C29 C30 C31 C32 -1.5(8) . . . .
C29 C30 C35 N2 0.3(9) . . . .
C30 C31 C32 C33 0.4(8) . . . .
C30 C31 C32 C36 -174.7(5) . . . .
C31 C30 C35 N2 178.5(5) . . . .
C31 C32 C33 C28 -0.5(8) . . . .
C31 C32 C36 N3 6.7(9) . . . .
C33 C28 C29 C30 -2.7(8) . . . .
C33 C28 C34 N6 4.6(8) . . . .
C33 C32 C36 N3 -168.4(6) . . . .
C34 N6 C37 C38 -120.1(5) . . . .
C34 N6 C37 C42 118.3(5) . . . .
C34 C28 C29 C30 174.6(5) . . . .
C34 C28 C33 C32 -175.6(5) . . . .
C35 N2 C15 C10 127.9(5) . . . .
C35 N2 C15 C14 -111.7(6) . . . .
C35 C30 C31 C32 -179.7(5) . . . .
C36 N3 C43 C44 -118.1(6) . . . .
C36 N3 C43 C48 120.7(6) . . . .
C36 C32 C33 C28 174.7(5) . . . .
C37 N6 C34 C28 178.2(5) . . . .
C37 C38 C39 C40 55.0(6) . . . .
C38 C37 C42 N5 178.5(4) . . . .
C38 C37 C42 C41 58.0(5) . . . .
C38 C39 C40 C41 -55.3(7) . . . .
C39 C40 C41 C42 56.4(6) . . . .
C40 C41 C42 N5 -177.8(4) . . . .
C40 C41 C42 C37 -57.2(6) . . . .
C42 N5 C72 C69 179.6(5) . . . .
C42 C37 C38 C39 -56.5(6) . . . .
C43 N3 C36 C32 176.4(5) . . . .
C43 C44 C45 C46 54.6(9) . . . .
C44 C43 C48 N4 173.2(5) . . . .
C44 C43 C48 C47 53.4(7) . . . .
C44 C45 C46 C47 -54.7(9) . . . .
C45 C46 C47 C48 56.5(8) . . . .
C46 C47 C48 N4 -173.5(5) . . . .
C46 C47 C48 C43 -55.3(7) . . . .
C48 N4 C57 C52 177.6(5) . . . .
C48 C43 C44 C45 -53.8(8) . . . .
C49 C50 C51 C52 1.0(8) . . . .
C49 C50 C56 N8 2.2(8) . . . .
C49 C54 C55 N9 -176.8(5) . . . .
C50 C49 C54 C53 -0.5(8) . . . .
C50 C49 C54 C55 -179.4(5) . . . .
C50 C51 C52 C53 -0.1(8) . . . .
C50 C51 C52 C57 178.4(5) . . . .
C51 C50 C56 N8 -177.4(5) . . . .
C51 C52 C53 C54 -1.1(8) . . . .
C51 C52 C57 N4 6.8(8) . . . .
C52 C53 C54 C49 1.4(8) . . . .
C52 C53 C54 C55 -179.7(5) . . . .
C53 C52 C57 N4 -174.7(5) . . . .
C53 C54 C55 N9 4.3(8) . . . .
C54 C49 C50 C51 -0.7(8) . . . .
C54 C49 C50 C56 179.7(5) . . . .
C55 N9 C27 C22 125.2(5) . . . .
C55 N9 C27 C26 -116.6(5) . . . .
C56 N8 C58 C59 -109.6(5) . . . .
C56 N8 C58 C63 130.4(5) . . . .
C56 C50 C51 C52 -179.4(5) . . . .
C57 N4 C48 C43 120.5(6) . . . .
C57 N4 C48 C47 -119.8(6) . . . .
C57 C52 C53 C54 -179.5(5) . . . .
C58 N8 C56 C50 178.0(5) . . . .
C58 C59 C60 C61 57.9(7) . . . .
C59 C58 C63 N7 174.5(4) . . . .
C59 C58 C63 C62 54.7(6) . . . .
C59 C60 C61 C62 -57.8(7) . . . .
C60 C61 C62 C63 57.7(6) . . . .
C61 C62 C63 N7 -173.8(4) . . . .
C61 C62 C63 C58 -55.6(6) . . . .
C63 N7 C64 C65 176.5(5) . . . .
C63 C58 C59 C60 -56.0(6) . . . .
C64 N7 C63 C58 119.4(5) . . . .
C64 N7 C63 C62 -120.7(5) . . . .
C64 C65 C66 C67 177.2(5) . . . .
C64 C65 C70 C69 -178.5(5) . . . .
C65 C66 C67 C68 3.0(8) . . . .
C65 C66 C67 C71 -175.4(5) . . . .
C66 C65 C70 C69 0.7(8) . . . .
C66 C67 C68 C69 -2.7(8) . . . .
C66 C67 C71 N11 9.9(8) . . . .
C67 C68 C69 C70 1.5(9) . . . .
C67 C68 C69 C72 -176.0(5) . . . .
C68 C67 C71 N11 -168.5(5) . . . .
C68 C69 C70 C65 -0.4(9) . . . .
C68 C69 C72 N5 0.5(9) . . . .
C70 C65 C66 C67 -2.0(8) . . . .
C70 C69 C72 N5 -177.1(5) . . . .
C71 N11 C21 C16 118.3(5) . . . .
C71 N11 C21 C20 -117.8(5) . . . .
C71 C67 C68 C69 175.8(5) . . . .
C72 N5 C42 C37 120.0(5) . . . .
C72 N5 C42 C41 -119.6(5) . . . .
C72 C69 C70 C65 177.2(5) . . . .
