#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:40:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104712.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_7104712
loop_
_publ_author_name
'Arunachalam, M'
'Ghosh, Pradyut'
_publ_section_title
;
 Recognition and complexation of hydrated fluoride anion:
 F2(H2O)(6)(2-) templated formation of a dimeric capsule of a tripodal
 amide.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5389
_journal_page_last               5391
_journal_paper_doi               10.1039/b910014h
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C49 H68 Cl N7 O10'
_chemical_formula_weight         950.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.393(2)
_cell_angle_beta                 95.911(2)
_cell_angle_gamma                101.767(2)
_cell_formula_units_Z            2
_cell_length_a                   12.945(2)
_cell_length_b                   14.4605(10)
_cell_length_c                   15.5879(12)
_cell_measurement_reflns_used    4097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      2.39
_cell_volume                     2470.5(5)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19525
_diffrn_reflns_theta_full        22.95
_diffrn_reflns_theta_max         22.95
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_correction_T_min  0.9456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         6810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+1.4252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                5194
_reflns_number_total             6810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910014h.txt
_cod_data_source_block           tonacl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.18004(6) 0.78107(5) 0.40388(5) 0.03209(18) Uani 1 1 d . . .
O2 O 0.9367(2) 0.7752(2) 0.34301(17) 0.0605(7) Uani 1 1 d . . .
H2B H 0.933(4) 0.823(4) 0.392(3) 0.111(19) Uiso 1 1 d . . .
H2A H 1.002(4) 0.767(3) 0.352(3) 0.117(17) Uiso 1 1 d . . .
C3 C 0.0435(2) 0.7817(2) 0.07971(18) 0.0277(6) Uani 1 1 d . . .
H3A H 0.0669 0.8522 0.1380 0.042 Uiso 1 1 calc R . .
H3B H -0.0317 0.7655 0.0515 0.042 Uiso 1 1 calc R . .
H3C H 0.0854 0.7811 0.0322 0.042 Uiso 1 1 calc R . .
C4 C 0.05940(19) 0.69706(18) 0.10724(16) 0.0194(6) Uani 1 1 d . . .
C5 C 0.16450(19) 0.69655(19) 0.13988(16) 0.0205(6) Uani 1 1 d . . .
C6 C 0.2602(2) 0.7909(2) 0.16267(17) 0.0266(6) Uani 1 1 d . . .
H6A H 0.3223 0.7652 0.1439 0.032 Uiso 1 1 calc R . .
H6B H 0.2425 0.8266 0.1259 0.032 Uiso 1 1 calc R . .
N7 N 0.28498(17) 0.86707(17) 0.26964(15) 0.0246(5) Uani 1 1 d . . .
H7 H 0.256(2) 0.844(2) 0.3091(19) 0.035(8) Uiso 1 1 d . . .
C8 C 0.34265(19) 0.9700(2) 0.30741(18) 0.0228(6) Uani 1 1 d . . .
O9 O 0.38857(14) 1.00423(13) 0.25796(12) 0.0302(4) Uani 1 1 d . . .
C10 C 0.35780(19) 1.04527(19) 0.41705(17) 0.0221(6) Uani 1 1 d . . .
C11 C 0.4628(2) 1.0874(2) 0.47397(19) 0.0289(6) Uani 1 1 d . . .
H11 H 0.5186 1.0667 0.4434 0.035 Uiso 1 1 calc R . .
C12 C 0.4870(2) 1.1592(2) 0.5749(2) 0.0349(7) Uani 1 1 d . . .
H12 H 0.5582 1.1860 0.6112 0.042 Uiso 1 1 calc R . .
C13 C 0.4058(2) 1.1908(2) 0.6212(2) 0.0378(7) Uani 1 1 d . . .
H13 H 0.4220 1.2388 0.6891 0.045 Uiso 1 1 calc R . .
C14 C 0.3001(2) 1.1517(2) 0.56735(19) 0.0346(7) Uani 1 1 d . . .
H14 H 0.2448 1.1730 0.5984 0.042 Uiso 1 1 calc R . .
C15 C 0.2776(2) 1.0800(2) 0.46627(18) 0.0264(6) Uani 1 1 d . . .
N16 N 0.16432(17) 1.04412(17) 0.41087(16) 0.0305(5) Uani 1 1 d . . .
O17 O 0.14835(14) 1.01623(15) 0.32242(13) 0.0375(5) Uani 1 1 d . . .
O18 O 0.09222(15) 1.04560(16) 0.45651(14) 0.0424(5) Uani 1 1 d . . .
C19 C 0.2929(2) 0.6147(2) 0.19607(19) 0.0311(7) Uani 1 1 d . . .
H19B H 0.3015 0.6213 0.2608 0.047 Uiso 1 1 calc R . .
H19C H 0.3453 0.6737 0.1984 0.047 Uiso 1 1 calc R . .
H19A H 0.3034 0.5470 0.1498 0.047 Uiso 1 1 calc R . .
C20 C 0.18014(19) 0.61765(19) 0.16352(16) 0.0209(6) Uani 1 1 d . . .
C21 C 0.09039(19) 0.54254(19) 0.16075(16) 0.0198(6) Uani 1 1 d . . .
C22 C 0.1093(2) 0.46537(19) 0.19715(16) 0.0237(6) Uani 1 1 d . . .
H22B H 0.0489 0.3998 0.1646 0.028 Uiso 1 1 calc R . .
H22A H 0.1746 0.4453 0.1808 0.028 Uiso 1 1 calc R . .
N23 N 0.12014(16) 0.51774(17) 0.30486(14) 0.0222(5) Uani 1 1 d . . .
H23 H 0.1357(19) 0.592(2) 0.3408(18) 0.029(7) Uiso 1 1 d . . .
C24 C 0.12850(18) 0.4610(2) 0.35168(17) 0.0215(6) Uani 1 1 d . . .
O25 O 0.12652(16) 0.36524(14) 0.30722(12) 0.0369(5) Uani 1 1 d . . .
C26 C 0.13573(18) 0.51777(19) 0.46199(17) 0.0204(6) Uani 1 1 d . . .
C27 C 0.11187(19) 0.61616(19) 0.51266(17) 0.0228(6) Uani 1 1 d . . .
H27 H 0.0949 0.6514 0.4785 0.027 Uiso 1 1 calc R . .
C28 C 0.11295(19) 0.6627(2) 0.61307(18) 0.0260(6) Uani 1 1 d . . .
H28 H 0.0974 0.7288 0.6457 0.031 Uiso 1 1 calc R . .
C29 C 0.1371(2) 0.6109(2) 0.66423(18) 0.0274(6) Uani 1 1 d . . .
H29 H 0.1378 0.6423 0.7315 0.033 Uiso 1 1 calc R . .
C30 C 0.16029(19) 0.5127(2) 0.61662(18) 0.0271(6) Uani 1 1 d . . .
H30 H 0.1760 0.4771 0.6510 0.033 Uiso 1 1 calc R . .
C31 C 0.15966(19) 0.46852(19) 0.51713(17) 0.0231(6) Uani 1 1 d . . .
N32 N 0.1875(2) 0.36460(19) 0.47279(15) 0.0326(6) Uani 1 1 d . . .
O33 O 0.27999(17) 0.36780(17) 0.46139(15) 0.0499(6) Uani 1 1 d . . .
O34 O 0.11924(17) 0.28280(16) 0.45598(14) 0.0451(5) Uani 1 1 d . . .
C35 C -0.1114(2) 0.4716(2) 0.13929(19) 0.0287(6) Uani 1 1 d . . .
H35A H -0.1452 0.4107 0.0744 0.043 Uiso 1 1 calc R . .
H35B H -0.1626 0.5111 0.1647 0.043 Uiso 1 1 calc R . .
H35C H -0.0878 0.4461 0.1828 0.043 Uiso 1 1 calc R . .
C36 C -0.01482(19) 0.54544(19) 0.13298(16) 0.0199(6) Uani 1 1 d . . .
C37 C -0.02992(18) 0.61987(18) 0.10246(16) 0.0173(5) Uani 1 1 d . . .
C38 C -0.14325(19) 0.62110(19) 0.06822(17) 0.0225(6) Uani 1 1 d . . .
H38B H -0.1482 0.6241 0.0071 0.027 Uiso 1 1 calc R . .
H38A H -0.1949 0.5546 0.0548 0.027 Uiso 1 1 calc R . .
N39 N -0.17059(17) 0.71441(16) 0.14322(16) 0.0212(5) Uani 1 1 d . . .
H39 H -0.1451(19) 0.7354(19) 0.1991(18) 0.019(7) Uiso 1 1 d . . .
C40 C -0.23013(19) 0.76701(19) 0.11826(18) 0.0216(6) Uani 1 1 d . . .
O41 O -0.27091(14) 0.73763(14) 0.03163(12) 0.0315(4) Uani 1 1 d . . .
C42 C -0.24196(19) 0.86878(19) 0.20173(17) 0.0202(6) Uani 1 1 d . . .
C43 C -0.1535(2) 0.9465(2) 0.27676(18) 0.0263(6) Uani 1 1 d . . .
H43 H -0.0866 0.9325 0.2789 0.032 Uiso 1 1 calc R . .
C44 C -0.1633(2) 1.0444(2) 0.34818(18) 0.0294(6) Uani 1 1 d . . .
H44 H -0.1037 1.0947 0.3988 0.035 Uiso 1 1 calc R . .
C45 C -0.2615(2) 1.0675(2) 0.34455(19) 0.0298(6) Uani 1 1 d . . .
H45 H -0.2675 1.1337 0.3925 0.036 Uiso 1 1 calc R . .
C46 C -0.3510(2) 0.9930(2) 0.27007(18) 0.0258(6) Uani 1 1 d . . .
H46 H -0.4170 1.0086 0.2666 0.031 Uiso 1 1 calc R . .
C47 C -0.33972(19) 0.89494(19) 0.20125(17) 0.0208(6) Uani 1 1 d . . .
N48 N -0.43909(16) 0.81413(18) 0.12796(14) 0.0253(5) Uani 1 1 d . . .
O49 O -0.46173(14) 0.72296(15) 0.11809(14) 0.0379(5) Uani 1 1 d . . .
O50 O -0.49527(13) 0.84516(14) 0.08437(12) 0.0316(4) Uani 1 1 d . . .
N51 N 0.37498(14) 0.21569(15) 0.18188(13) 0.0191(5) Uani 1 1 d . . .
C52 C 0.46942(18) 0.22111(19) 0.25283(16) 0.0205(6) Uani 1 1 d . . .
H52B H 0.4595 0.1497 0.2465 0.025 Uiso 1 1 calc R . .
H52A H 0.5357 0.2382 0.2324 0.025 Uiso 1 1 calc R . .
C53 C 0.48361(19) 0.3030(2) 0.36108(17) 0.0268(6) Uani 1 1 d . . .
H53B H 0.4192 0.2851 0.3836 0.032 Uiso 1 1 calc R . .
H53A H 0.4928 0.3749 0.3687 0.032 Uiso 1 1 calc R . .
C54 C 0.58163(19) 0.3035(2) 0.42407(17) 0.0270(6) Uani 1 1 d . . .
H54A H 0.6464 0.3259 0.4041 0.032 Uiso 1 1 calc R . .
H54B H 0.5745 0.2305 0.4127 0.032 Uiso 1 1 calc R . .
C55 C 0.5936(2) 0.3797(2) 0.53391(18) 0.0352(7) Uani 1 1 d . . .
H55A H 0.6087 0.4532 0.5466 0.053 Uiso 1 1 calc R . .
H55C H 0.6520 0.3728 0.5717 0.053 Uiso 1 1 calc R . .
H55B H 0.5275 0.3611 0.5528 0.053 Uiso 1 1 calc R . .
C56 C 0.38800(18) 0.32517(18) 0.18664(18) 0.0212(6) Uani 1 1 d . . .
H56B H 0.3311 0.3170 0.1359 0.025 Uiso 1 1 calc R . .
H56A H 0.3780 0.3762 0.2505 0.025 Uiso 1 1 calc R . .
C57 C 0.49670(19) 0.3729(2) 0.1727(2) 0.0275(6) Uani 1 1 d . . .
H57A H 0.5531 0.3936 0.2296 0.033 Uiso 1 1 calc R . .
H57B H 0.5127 0.3183 0.1143 0.033 Uiso 1 1 calc R . .
C58 C 0.4967(2) 0.4716(2) 0.1614(2) 0.0338(7) Uani 1 1 d . . .
H58A H 0.4812 0.5264 0.2200 0.041 Uiso 1 1 calc R . .
H58B H 0.4400 0.4511 0.1048 0.041 Uiso 1 1 calc R . .
C59 C 0.6055(2) 0.5189(3) 0.1467(3) 0.0566(10) Uani 1 1 d . . .
H59A H 0.6613 0.5416 0.2037 0.085 Uiso 1 1 calc R . .
H59C H 0.6027 0.5803 0.1385 0.085 Uiso 1 1 calc R . .
H59B H 0.6210 0.4647 0.0887 0.085 Uiso 1 1 calc R . .
C60 C 0.27040(17) 0.18454(19) 0.21062(17) 0.0204(6) Uani 1 1 d . . .
H60B H 0.2727 0.2418 0.2764 0.024 Uiso 1 1 calc R . .
H60A H 0.2674 0.1191 0.2146 0.024 Uiso 1 1 calc R . .
C61 C 0.16681(18) 0.16482(19) 0.14167(17) 0.0212(6) Uani 1 1 d . . .
H61A H 0.1678 0.1163 0.0736 0.025 Uiso 1 1 calc R . .
H61B H 0.1607 0.2329 0.1471 0.025 Uiso 1 1 calc R . .
C62 C 0.07052(18) 0.1143(2) 0.17031(18) 0.0248(6) Uani 1 1 d . . .
H62A H 0.0689 0.0399 0.1511 0.030 Uiso 1 1 calc R . .
H62B H 0.0800 0.1540 0.2418 0.030 Uiso 1 1 calc R . .
C63 C -0.03673(19) 0.1152(2) 0.1219(2) 0.0325(7) Uani 1 1 d . . .
H63B H -0.0382 0.1890 0.1454 0.049 Uiso 1 1 calc R . .
H63C H -0.0949 0.0782 0.1384 0.049 Uiso 1 1 calc R . .
H63A H -0.0450 0.0791 0.0512 0.049 Uiso 1 1 calc R . .
C64 C 0.37362(19) 0.13171(18) 0.07654(16) 0.0214(6) Uani 1 1 d . . .
H64B H 0.3261 0.1413 0.0309 0.026 Uiso 1 1 calc R . .
H64A H 0.4460 0.1469 0.0654 0.026 Uiso 1 1 calc R . .
C65 C 0.33769(19) 0.01348(18) 0.05059(17) 0.0222(6) Uani 1 1 d . . .
H65B H 0.2646 -0.0041 0.0595 0.027 Uiso 1 1 calc R . .
H65A H 0.3850 0.0016 0.0946 0.027 Uiso 1 1 calc R . .
C66 C 0.34107(19) -0.06002(19) -0.05646(17) 0.0234(6) Uani 1 1 d . . .
H66B H 0.2965 -0.0451 -0.0998 0.028 Uiso 1 1 calc R . .
H66A H 0.4149 -0.0439 -0.0642 0.028 Uiso 1 1 calc R . .
C67 C 0.3009(2) -0.17954(19) -0.08715(18) 0.0291(6) Uani 1 1 d . . .
H67A H 0.3449 -0.1947 -0.0445 0.044 Uiso 1 1 calc R . .
H67C H 0.3055 -0.2230 -0.1545 0.044 Uiso 1 1 calc R . .
H67B H 0.2270 -0.1964 -0.0819 0.044 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H2B O2 H2A 108(4) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C37 C4 C5 119.2(2) . . ?
C37 C4 C3 120.8(2) . . ?
C5 C4 C3 120.0(2) . . ?
C20 C5 C4 120.5(2) . . ?
C20 C5 C6 119.6(2) . . ?
C4 C5 C6 119.4(2) . . ?
N7 C6 C5 107.66(19) . . ?
N7 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
N7 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C8 N7 C6 121.1(2) . . ?
C8 N7 H7 120.0(17) . . ?
C6 N7 H7 118.8(17) . . ?
O9 C8 N7 122.8(2) . . ?
O9 C8 C10 119.2(2) . . ?
N7 C8 C10 117.9(2) . . ?
C11 C10 C15 116.7(2) . . ?
C11 C10 C8 116.7(2) . . ?
C15 C10 C8 126.6(2) . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C10 122.4(2) . . ?
C14 C15 N16 117.1(2) . . ?
C10 C15 N16 120.5(2) . . ?
O17 N16 O18 124.1(2) . . ?
O17 N16 C15 117.8(2) . . ?
O18 N16 C15 118.1(2) . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
C5 C20 C21 119.7(2) . . ?
C5 C20 C19 120.9(2) . . ?
C21 C20 C19 119.3(2) . . ?
C36 C21 C20 120.3(2) . . ?
C36 C21 C22 120.6(2) . . ?
C20 C21 C22 118.9(2) . . ?
N23 C22 C21 109.75(19) . . ?
N23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
N23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
H22B C22 H22A 108.2 . . ?
C24 N23 C22 119.9(2) . . ?
C24 N23 H23 119.8(15) . . ?
C22 N23 H23 119.0(15) . . ?
O25 C24 N23 122.0(2) 1 . ?
O25 C24 N23 122.0(2) . . ?
O25 C24 C26 120.3(2) 1 . ?
O25 C24 C26 120.3(2) . . ?
N23 C24 C26 117.7(2) . . ?
C27 C26 C31 116.5(2) . . ?
C27 C26 C24 123.0(2) . . ?
C31 C26 C24 120.3(2) . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 118.5(2) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C26 123.1(2) . . ?
C30 C31 N32 114.8(2) . . ?
C26 C31 N32 122.1(2) . . ?
O34 N32 O33 124.4(2) . 1 ?
O34 N32 O33 124.4(2) . . ?
O34 N32 C31 118.0(2) . . ?
O33 N32 C31 117.4(2) 1 . ?
O33 N32 C31 117.4(2) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C21 119.5(2) . . ?
C37 C36 C35 120.1(2) . . ?
C21 C36 C35 120.4(2) . . ?
C36 C37 C4 120.5(2) . . ?
C36 C37 C38 120.2(2) . . ?
C4 C37 C38 119.2(2) . . ?
N39 C38 C37 111.24(19) . . ?
N39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
N39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
H38B C38 H38A 108.0 . . ?
C40 N39 C38 121.6(2) . . ?
C40 N39 H39 120.7(18) . . ?
C38 N39 H39 117.5(18) . . ?
O41 C40 N39 123.0(2) . . ?
O41 C40 C42 120.5(2) . . ?
N39 C40 C42 116.5(2) . . ?
C43 C42 C47 116.9(2) . . ?
C43 C42 C40 121.6(2) . . ?
C47 C42 C40 121.1(2) . . ?
C44 C43 C42 121.1(2) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.5(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 118.2(2) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C46 C47 C42 123.1(2) . . ?
C46 C47 N48 116.6(2) . . ?
C42 C47 N48 120.3(2) . . ?
O49 N48 O50 124.8(2) . . ?
O49 N48 C47 118.0(2) . . ?
O50 N48 C47 117.2(2) . . ?
C60 N51 C56 109.31(17) . . ?
C60 N51 C64 110.79(17) . . ?
C56 N51 C64 108.43(17) . . ?
C60 N51 C52 108.93(17) . . ?
C56 N51 C52 110.72(17) . . ?
C64 N51 C52 108.67(17) . . ?
C53 C52 N51 115.33(18) . . ?
C53 C52 H52B 108.4 . . ?
N51 C52 H52B 108.4 . . ?
C53 C52 H52A 108.4 . . ?
N51 C52 H52A 108.4 . . ?
H52B C52 H52A 107.5 . . ?
C52 C53 C54 110.7(2) . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
H53B C53 H53A 108.1 . . ?
C53 C54 C55 111.8(2) . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55C C55 H55B 109.5 . . ?
C57 C56 N51 114.61(18) . . ?
C57 C56 H56B 108.6 . . ?
N51 C56 H56B 108.6 . . ?
C57 C56 H56A 108.6 . . ?
N51 C56 H56A 108.6 . . ?
H56B C56 H56A 107.6 . . ?
C58 C57 C56 111.3(2) . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 C59 111.3(2) . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
C59 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59C C59 H59B 109.5 . . ?
N51 C60 C61 116.02(18) . . ?
N51 C60 H60B 108.3 . . ?
C61 C60 H60B 108.3 . . ?
N51 C60 H60A 108.3 . . ?
C61 C60 H60A 108.3 . . ?
H60B C60 H60A 107.4 . . ?
C60 C61 C62 108.86(19) . . ?
C60 C61 H61A 109.9 . . ?
C62 C61 H61A 109.9 . . ?
C60 C61 H61B 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C63 C62 C61 112.6(2) . . ?
C63 C62 H62A 109.1 . . ?
C61 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
H63B C63 H63A 109.5 . . ?
H63C C63 H63A 109.5 . . ?
C65 C64 N51 116.46(18) . . ?
C65 C64 H64B 108.2 . . ?
N51 C64 H64B 108.2 . . ?
C65 C64 H64A 108.2 . . ?
N51 C64 H64A 108.2 . . ?
H64B C64 H64A 107.3 . . ?
C64 C65 C66 110.20(19) . . ?
C64 C65 H65B 109.6 . . ?
C66 C65 H65B 109.6 . . ?
C64 C65 H65A 109.6 . . ?
C66 C65 H65A 109.6 . . ?
H65B C65 H65A 108.1 . . ?
C67 C66 C65 112.0(2) . . ?
C67 C66 H66B 109.2 . . ?
C65 C66 H66B 109.2 . . ?
C67 C66 H66A 109.2 . . ?
C65 C66 H66A 109.2 . . ?
H66B C66 H66A 107.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67C C67 H67B 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 H2B 0.77(5) . ?
O2 H2A 0.89(5) . ?
C3 C4 1.514(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C37 1.403(3) . ?
C4 C5 1.405(3) . ?
C5 C20 1.394(3) . ?
C5 C6 1.515(3) . ?
C6 N7 1.467(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N7 C8 1.330(3) . ?
N7 H7 0.90(3) . ?
C8 O9 1.232(3) . ?
C8 C10 1.509(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.393(3) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 N16 1.477(3) . ?
N16 O17 1.226(3) . ?
N16 O18 1.228(3) . ?
C19 C20 1.511(3) . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19A 0.9600 . ?
C20 C21 1.401(3) . ?
C21 C36 1.401(3) . ?
C21 C22 1.514(3) . ?
C22 N23 1.466(3) . ?
C22 H22B 0.9700 . ?
C22 H22A 0.9700 . ?
N23 C24 1.337(3) . ?
N23 H23 0.92(3) . ?
C24 O25 1.224(3) 1 ?
C24 O25 1.224(3) . ?
C24 C26 1.509(3) . ?
C26 C27 1.392(3) . ?
C26 C31 1.393(3) . ?
C27 C28 1.388(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(3) . ?
C30 H30 0.9300 . ?
C31 N32 1.477(3) . ?
N32 O34 1.221(3) . ?
N32 O33 1.223(3) 1 ?
N32 O33 1.223(3) . ?
C35 C36 1.514(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.400(3) . ?
C37 C38 1.515(3) . ?
C38 N39 1.463(3) . ?
C38 H38B 0.9700 . ?
C38 H38A 0.9700 . ?
N39 C40 1.332(3) . ?
N39 H39 0.78(2) . ?
C40 O41 1.231(3) . ?
C40 C42 1.501(3) . ?
C42 C43 1.390(3) . ?
C42 C47 1.393(3) . ?
C43 C44 1.382(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.384(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.378(3) . ?
C46 H46 0.9300 . ?
C47 N48 1.477(3) . ?
N48 O49 1.222(2) . ?
N48 O50 1.226(2) . ?
N51 C60 1.516(3) . ?
N51 C56 1.523(3) . ?
N51 C64 1.524(3) . ?
N51 C52 1.525(3) . ?
C52 C53 1.514(3) . ?
C52 H52B 0.9700 . ?
C52 H52A 0.9700 . ?
C53 C54 1.519(3) . ?
C53 H53B 0.9700 . ?
C53 H53A 0.9700 . ?
C54 C55 1.520(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55C 0.9600 . ?
C55 H55B 0.9600 . ?
C56 C57 1.519(3) . ?
C56 H56B 0.9700 . ?
C56 H56A 0.9700 . ?
C57 C58 1.516(3) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.524(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59C 0.9600 . ?
C59 H59B 0.9600 . ?
C60 C61 1.517(3) . ?
C60 H60B 0.9700 . ?
C60 H60A 0.9700 . ?
C61 C62 1.527(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.516(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 H63A 0.9600 . ?
C64 C65 1.518(3) . ?
C64 H64B 0.9700 . ?
C64 H64A 0.9700 . ?
C65 C66 1.522(3) . ?
C65 H65B 0.9700 . ?
C65 H65A 0.9700 . ?
C66 C67 1.519(3) . ?
C66 H66B 0.9700 . ?
C66 H66A 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67C 0.9600 . ?
C67 H67B 0.9600 . ?
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
O2 H2A Cl1 0.89(5) 2.29(5) 3.167(3) 168(4) 1_655
C59 H59C O49 0.96 2.51 3.441(3) 163.1 1_655
C52 H52B O9 0.97 2.21 3.138(3) 159.1 1_545
C65 H65A O9 0.97 2.52 3.301(3) 137.0 1_545
C67 H67A O50 0.96 2.50 3.394(3) 155.4 1_645
O2 H2B O18 0.77(5) 2.36(5) 3.132(3) 174(5) 2_676
N7 H7 Cl1 0.90(3) 2.27(3) 3.172(2) 178(2) 1
N23 H23 Cl1 0.92(3) 2.35(3) 3.260(2) 169(2) 1
C27 H27 Cl1 0.93 2.74 3.537(2) 144.3 1
C53 H53B O33 0.97 2.48 3.283(3) 140.2 1
C60 H60B O33 0.97 2.58 3.543(3) 169.5 1
C61 H61B O25 0.97 2.50 3.057(3) 116.1 1
N39 H39 O2 0.78(2) 2.14(2) 2.914(3) 172(2) 1_455
C46 H46 O9 0.93 2.49 3.399(3) 164.6 1_455
C45 H45 Cl1 0.93 2.82 3.404(3) 121.7 2_576
C56 H56B O41 0.97 2.34 3.199(3) 147.1 2_565
C64 H64A O50 0.97 2.53 3.202(3) 126.5 2_565
C64 H64B O41 0.97 2.54 3.417(3) 150.2 2_565
