# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_x62_7
_database_code_depnum_ccdc_archive 'CCDC 1844276'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
N2',N2',N5,N5,N7',N7',N9,N9-octakis(4-methoxyphenyl)spiro[dibenzo[c,h]xanthene-7,9'-fluorene]-2',5,7',9-tetraamine
_chemical_name_common            X62
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64.33 H58 N2.67 O7.67'
_chemical_formula_weight         991.13

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.310(4)
_cell_length_b                   22.284(5)
_cell_length_c                   16.397(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.97(3)
_cell_angle_gamma                90
_cell_volume                     7744(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      68.43

_exptl_crystal_description       needle
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             3144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66516
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.961
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             13876
_reflns_number_gt                11218
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+4.3253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00178(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13876
_refine_ls_number_parameters     1034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.29078(6) 0.83425(6) 0.55862(7) 0.0208(3) Uani 1 1 d . . . . .
O2 O 0.08446(7) 1.16643(6) 0.24686(9) 0.0290(3) Uani 1 1 d . . . . .
O3 O -0.13804(7) 0.80285(7) 0.43301(9) 0.0311(3) Uani 1 1 d . . . . .
O4 O 0.05694(7) 0.68502(7) 0.72483(9) 0.0330(3) Uani 1 1 d . . . . .
O5 O 0.11339(7) 0.37436(6) 0.34552(9) 0.0306(3) Uani 1 1 d . . . . .
O6 O 0.32959(7) 0.45311(6) 0.29859(9) 0.0303(3) Uani 1 1 d . . . . .
O7 O 0.67084(7) 0.77110(7) 0.34631(11) 0.0369(4) Uani 1 1 d . . . . .
O8 O 0.53506(7) 1.03721(7) 0.41371(10) 0.0378(4) Uani 1 1 d . . . . .
O9 O 0.16531(7) 1.12074(6) 0.03779(9) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.07492(7) 0.94558(7) 0.40730(10) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.10728(8) 0.62024(7) 0.40881(10) 0.0238(4) Uani 1 1 d . . . . .
N3 N 0.43919(7) 0.67118(7) 0.40610(10) 0.0216(3) Uani 1 1 d . . . . .
N4 N 0.33243(8) 0.95442(7) 0.19776(10) 0.0236(4) Uani 1 1 d . . . . .
C001 C 0.23950(9) 0.86144(8) 0.51602(11) 0.0189(4) Uani 1 1 d . . . . .
C002 C 0.21305(9) 0.90858(8) 0.56055(11) 0.0194(4) Uani 1 1 d . . . . .
C003 C 0.24026(9) 0.92684(9) 0.63887(11) 0.0221(4) Uani 1 1 d . . . . .
H003 H 0.2768 0.9070 0.6639 0.026 Uiso 1 1 calc R U . . .
C004 C 0.21425(9) 0.97299(9) 0.67876(12) 0.0246(4) Uani 1 1 d . . . . .
H004 H 0.2328 0.9851 0.7314 0.030 Uiso 1 1 calc R U . . .
C005 C 0.16016(10) 1.00278(9) 0.64255(12) 0.0262(4) Uani 1 1 d . . . . .
H005 H 0.1424 1.0347 0.6710 0.031 Uiso 1 1 calc R U . . .
C006 C 0.13292(9) 0.98616(9) 0.56676(12) 0.0234(4) Uani 1 1 d . . . . .
H006 H 0.0965 1.0067 0.5429 0.028 Uiso 1 1 calc R U . . .
C007 C 0.15864(9) 0.93849(8) 0.52347(11) 0.0202(4) Uani 1 1 d . . . . .
C008 C 0.13195(9) 0.91893(8) 0.44411(11) 0.0201(4) Uani 1 1 d . . . . .
C009 C 0.16035(9) 0.87475(8) 0.40351(11) 0.0201(4) Uani 1 1 d . . . . .
H009 H 0.1423 0.8631 0.3505 0.024 Uiso 1 1 calc R U . . .
C010 C 0.21604(9) 0.84585(8) 0.43835(11) 0.0183(4) Uani 1 1 d . . . . .
C011 C 0.24889(9) 0.80048(8) 0.38783(11) 0.0190(4) Uani 1 1 d . . . . .
C012 C 0.20684(8) 0.74788(8) 0.35677(11) 0.0188(4) Uani 1 1 d . . . . .
C013 C 0.17569(9) 0.70831(8) 0.40346(11) 0.0203(4) Uani 1 1 d . . . . .
H013 H 0.1771 0.7134 0.4611 0.024 Uiso 1 1 calc R U . . .
C014 C 0.14198(9) 0.66059(8) 0.36438(12) 0.0205(4) Uani 1 1 d . . . . .
C015 C 0.14263(9) 0.65313(9) 0.27935(12) 0.0226(4) Uani 1 1 d . . . . .
H015 H 0.1215 0.6197 0.2531 0.027 Uiso 1 1 calc R U . . .
C016 C 0.17345(9) 0.69359(8) 0.23304(11) 0.0213(4) Uani 1 1 d . . . . .
H016 H 0.1729 0.6883 0.1755 0.026 Uiso 1 1 calc R U . . .
C017 C 0.20516(9) 0.74189(8) 0.27172(11) 0.0192(4) Uani 1 1 d . . . . .
C018 C 0.24022(9) 0.79217(8) 0.24032(11) 0.0198(4) Uani 1 1 d . . . . .
C019 C 0.24959(9) 0.80928(8) 0.16068(11) 0.0217(4) Uani 1 1 d . . . . .
H019 H 0.2337 0.7853 0.1153 0.026 Uiso 1 1 calc R U . . .
C020 C 0.28236(9) 0.86159(9) 0.14864(11) 0.0230(4) Uani 1 1 d . . . . .
H020 H 0.2892 0.8732 0.0945 0.028 Uiso 1 1 calc R U . . .
C021 C 0.30554(9) 0.89764(8) 0.21488(12) 0.0219(4) Uani 1 1 d . . . . .
C022 C 0.29781(9) 0.87970(8) 0.29496(11) 0.0205(4) Uani 1 1 d . . . . .
H022 H 0.3146 0.9031 0.3405 0.025 Uiso 1 1 calc R U . . .
C023 C 0.26522(9) 0.82736(8) 0.30642(11) 0.0179(4) Uani 1 1 d . . . . .
C024 C 0.30729(9) 0.77630(8) 0.43819(11) 0.0188(4) Uani 1 1 d . . . . .
C025 C 0.34716(9) 0.73515(8) 0.40244(11) 0.0197(4) Uani 1 1 d . . . . .
H025 H 0.3378 0.7248 0.3463 0.024 Uiso 1 1 calc R U . . .
C026 C 0.39825(9) 0.71002(8) 0.44575(11) 0.0207(4) Uani 1 1 d . . . . .
C027 C 0.41229(9) 0.72260(8) 0.53145(11) 0.0204(4) Uani 1 1 d . . . . .
C028 C 0.46179(9) 0.69403(9) 0.58093(12) 0.0242(4) Uani 1 1 d . . . . .
H028 H 0.4884 0.6663 0.5571 0.029 Uiso 1 1 calc R U . . .
C029 C 0.47153(10) 0.70614(9) 0.66315(12) 0.0274(4) Uani 1 1 d . . . . .
H029 H 0.5046 0.6864 0.6960 0.033 Uiso 1 1 calc R U . . .
C030 C 0.43304(10) 0.74751(9) 0.69940(12) 0.0274(4) Uani 1 1 d . . . . .
H030 H 0.4403 0.7554 0.7565 0.033 Uiso 1 1 calc R U . . .
C031 C 0.38551(9) 0.77639(9) 0.65322(12) 0.0239(4) Uani 1 1 d . . . . .
H031 H 0.3601 0.8046 0.6782 0.029 Uiso 1 1 calc R U . . .
C032 C 0.37369(9) 0.76455(8) 0.56817(11) 0.0195(4) Uani 1 1 d . . . . .
C033 C 0.32281(9) 0.79177(8) 0.51838(11) 0.0184(4) Uani 1 1 d . . . . .
C034 C 0.07755(9) 1.00008(8) 0.36520(11) 0.0208(4) Uani 1 1 d . . . . .
C035 C 0.13561(9) 1.02791(9) 0.35875(12) 0.0237(4) Uani 1 1 d . . . . .
H035 H 0.1732 1.0085 0.3812 0.028 Uiso 1 1 calc R U . . .
C036 C 0.13988(9) 1.08311(9) 0.32047(12) 0.0245(4) Uani 1 1 d . . . . .
H036 H 0.1800 1.1012 0.3176 0.029 Uiso 1 1 calc R U . . .
C037 C 0.08585(10) 1.11182(9) 0.28650(12) 0.0240(4) Uani 1 1 d . . . . .
C038 C 0.14389(10) 1.19252(9) 0.23537(13) 0.0303(5) Uani 1 1 d . . . . .
H38A H 0.1372 1.2310 0.2068 0.046 Uiso 1 1 calc R U . . .
H38B H 0.1680 1.1991 0.2888 0.046 Uiso 1 1 calc R U . . .
H38C H 0.1674 1.1654 0.2026 0.046 Uiso 1 1 calc R U . . .
C039 C 0.02764(9) 1.08436(9) 0.29116(12) 0.0243(4) Uani 1 1 d . . . . .
H039 H -0.0097 1.1034 0.2671 0.029 Uiso 1 1 calc R U . . .
C040 C 0.02334(9) 1.02986(9) 0.33023(12) 0.0227(4) Uani 1 1 d . . . . .
H040 H -0.0169 1.0123 0.3335 0.027 Uiso 1 1 calc R U . . .
C041 C 0.01854(9) 0.91178(8) 0.41382(11) 0.0206(4) Uani 1 1 d . . . . .
C042 C -0.02068(9) 0.89365(8) 0.34534(12) 0.0233(4) Uani 1 1 d . . . . .
H042 H -0.0118 0.9058 0.2922 0.028 Uiso 1 1 calc R U . . .
C043 C -0.07263(10) 0.85802(9) 0.35426(12) 0.0258(4) Uani 1 1 d . . . . .
H043 H -0.0995 0.8463 0.3071 0.031 Uiso 1 1 calc R U . . .
C044 C -0.08611(9) 0.83908(9) 0.43132(12) 0.0240(4) Uani 1 1 d . . . . .
C045 C -0.15000(11) 0.77944(11) 0.51079(14) 0.0362(5) Uani 1 1 d . . . . .
H45A H -0.1880 0.7544 0.5043 0.054 Uiso 1 1 calc R U . . .
H45B H -0.1140 0.7551 0.5333 0.054 Uiso 1 1 calc R U . . .
H45C H -0.1562 0.8127 0.5483 0.054 Uiso 1 1 calc R U . . .
C046 C -0.04731(10) 0.85697(9) 0.50004(12) 0.0261(4) Uani 1 1 d . . . . .
H046 H -0.0560 0.8445 0.5531 0.031 Uiso 1 1 calc R U . . .
C047 C 0.00438(10) 0.89323(9) 0.49062(12) 0.0254(4) Uani 1 1 d . . . . .
H047 H 0.0307 0.9057 0.5379 0.030 Uiso 1 1 calc R U . . .
C048 C 0.09260(9) 0.63680(9) 0.48889(12) 0.0232(4) Uani 1 1 d . . . . .
C049 C 0.05835(9) 0.68859(9) 0.50012(13) 0.0273(4) Uani 1 1 d . . . . .
H049 H 0.0434 0.7122 0.4539 0.033 Uiso 1 1 calc R U . . .
C050 C 0.04556(10) 0.70655(9) 0.57801(13) 0.0285(5) Uani 1 1 d . . . . .
H050 H 0.0227 0.7425 0.5849 0.034 Uiso 1 1 calc R U . . .
C051 C 0.06637(10) 0.67162(9) 0.64564(13) 0.0268(4) Uani 1 1 d . . . . .
C052 C 0.01712(11) 0.73512(10) 0.73733(15) 0.0378(5) Uani 1 1 d . . . . .
H52A H 0.0140 0.7402 0.7961 0.057 Uiso 1 1 calc R U . . .
H52B H 0.0351 0.7715 0.7155 0.057 Uiso 1 1 calc R U . . .
H52C H -0.0250 0.7280 0.7090 0.057 Uiso 1 1 calc R U . . .
C053 C 0.09945(10) 0.61924(9) 0.63472(13) 0.0273(4) Uani 1 1 d . . . . .
H053 H 0.1130 0.5949 0.6807 0.033 Uiso 1 1 calc R U . . .
C054 C 0.11291(9) 0.60218(9) 0.55724(12) 0.0252(4) Uani 1 1 d . . . . .
H054 H 0.1362 0.5665 0.5507 0.030 Uiso 1 1 calc R U . . .
C055 C 0.11058(9) 0.55745(9) 0.39113(11) 0.0225(4) Uani 1 1 d . . . . .
C056 C 0.05579(10) 0.52316(9) 0.38484(12) 0.0246(4) Uani 1 1 d . . . . .
H056 H 0.0164 0.5417 0.3911 0.030 Uiso 1 1 calc R U . . .
C057 C 0.05837(10) 0.46231(9) 0.36956(12) 0.0261(4) Uani 1 1 d . . . . .
H057 H 0.0208 0.4391 0.3655 0.031 Uiso 1 1 calc R U . . .
C058 C 0.11601(10) 0.43497(9) 0.36009(11) 0.0245(4) Uani 1 1 d . . . . .
C059 C 0.17234(11) 0.34423(10) 0.34418(14) 0.0355(5) Uani 1 1 d . . . . .
H59A H 0.1648 0.3014 0.3333 0.053 Uiso 1 1 calc R U . . .
H59B H 0.1953 0.3614 0.3009 0.053 Uiso 1 1 calc R U . . .
H59C H 0.1974 0.3491 0.3974 0.053 Uiso 1 1 calc R U . . .
C060 C 0.17068(10) 0.46875(9) 0.36619(12) 0.0254(4) Uani 1 1 d . . . . .
H060 H 0.2101 0.4503 0.3597 0.030 Uiso 1 1 calc R U . . .
C061 C 0.16754(10) 0.52989(9) 0.38193(12) 0.0254(4) Uani 1 1 d . . . . .
H061 H 0.2051 0.5531 0.3864 0.030 Uiso 1 1 calc R U . . .
C062 C 0.37257(9) 0.58438(9) 0.42172(11) 0.0229(4) Uani 1 1 d . . . . .
H062 H 0.3641 0.5999 0.4734 0.027 Uiso 1 1 calc R U . . .
C063 C 0.34538(9) 0.53100(9) 0.39441(12) 0.0241(4) Uani 1 1 d . . . . .
H063 H 0.3185 0.5100 0.4273 0.029 Uiso 1 1 calc R U . . .
C064 C 0.35721(9) 0.50761(9) 0.31864(12) 0.0244(4) Uani 1 1 d . . . . .
C065 C 0.34541(12) 0.42551(10) 0.22499(15) 0.0404(6) Uani 1 1 d . . . . .
H65A H 0.3231 0.3872 0.2171 0.061 Uiso 1 1 calc R U . . .
H65B H 0.3330 0.4519 0.1783 0.061 Uiso 1 1 calc R U . . .
H65C H 0.3910 0.4184 0.2290 0.061 Uiso 1 1 calc R U . . .
C066 C 0.39545(10) 0.53929(9) 0.27029(12) 0.0259(4) Uani 1 1 d . . . . .
H066 H 0.4032 0.5241 0.2181 0.031 Uiso 1 1 calc R U . . .
C067 C 0.42241(9) 0.59333(9) 0.29819(12) 0.0241(4) Uani 1 1 d . . . . .
H067 H 0.4481 0.6150 0.2643 0.029 Uiso 1 1 calc R U . . .
C068 C 0.41254(9) 0.61628(8) 0.37457(11) 0.0205(4) Uani 1 1 d . . . . .
C069 C 0.49858(9) 0.69385(9) 0.39026(11) 0.0216(4) Uani 1 1 d . . . . .
C070 C 0.54717(9) 0.65726(9) 0.36823(12) 0.0236(4) Uani 1 1 d . . . . .
H070 H 0.5407 0.6152 0.3634 0.028 Uiso 1 1 calc R U . . .
C071 C 0.60500(10) 0.68150(9) 0.35327(12) 0.0265(4) Uani 1 1 d . . . . .
H071 H 0.6374 0.6559 0.3380 0.032 Uiso 1 1 calc R U . . .
C072 C 0.61569(10) 0.74263(9) 0.36046(13) 0.0276(4) Uani 1 1 d . . . . .
C073 C 0.72412(10) 0.73417(11) 0.33695(16) 0.0372(5) Uani 1 1 d . . . . .
H73A H 0.7602 0.7595 0.3272 0.056 Uiso 1 1 calc R U . . .
H73B H 0.7345 0.7105 0.3869 0.056 Uiso 1 1 calc R U . . .
H73C H 0.7144 0.7071 0.2902 0.056 Uiso 1 1 calc R U . . .
C074 C 0.56819(10) 0.77965(9) 0.38355(12) 0.0265(4) Uani 1 1 d . . . . .
H074 H 0.5753 0.8216 0.3894 0.032 Uiso 1 1 calc R U . . .
C075 C 0.51069(9) 0.75558(9) 0.39801(12) 0.0238(4) Uani 1 1 d . . . . .
H075 H 0.4785 0.7814 0.4136 0.029 Uiso 1 1 calc R U . . .
C076 C 0.38306(9) 0.97717(9) 0.25276(12) 0.0238(4) Uani 1 1 d . . . . .
C077 C 0.43073(10) 0.93872(9) 0.28553(13) 0.0277(4) Uani 1 1 d . . . . .
H077 H 0.4294 0.8975 0.2705 0.033 Uiso 1 1 calc R U . . .
C078 C 0.48014(10) 0.95973(10) 0.33978(13) 0.0309(5) Uani 1 1 d . . . . .
H078 H 0.5117 0.9327 0.3627 0.037 Uiso 1 1 calc R U . . .
C079 C 0.48366(10) 1.02028(10) 0.36072(13) 0.0302(5) Uani 1 1 d . . . . .
C080 C 0.53445(12) 1.09695(11) 0.44547(15) 0.0426(6) Uani 1 1 d . . . . .
H80A H 0.5730 1.1040 0.4822 0.064 Uiso 1 1 calc R U . . .
H80B H 0.5323 1.1257 0.4000 0.064 Uiso 1 1 calc R U . . .
H80C H 0.4976 1.1021 0.4760 0.064 Uiso 1 1 calc R U . . .
C081 C 0.43764(10) 1.05899(9) 0.32718(13) 0.0297(5) Uani 1 1 d . . . . .
H081 H 0.4402 1.1005 0.3401 0.036 Uiso 1 1 calc R U . . .
C082 C 0.38749(10) 1.03739(9) 0.27458(12) 0.0268(4) Uani 1 1 d . . . . .
H082 H 0.3555 1.0644 0.2530 0.032 Uiso 1 1 calc R U . . .
C083 C 0.28853(9) 0.99632(8) 0.15707(11) 0.0226(4) Uani 1 1 d . . . . .
C084 C 0.30765(10) 1.03577(9) 0.09820(12) 0.0255(4) Uani 1 1 d . . . . .
H084 H 0.3498 1.0346 0.0844 0.031 Uiso 1 1 calc R U . . .
C085 C 0.26537(10) 1.07643(9) 0.06006(12) 0.0278(4) Uani 1 1 d . . . . .
H085 H 0.2790 1.1035 0.0207 0.033 Uiso 1 1 calc R U . . .
C086 C 0.20289(10) 1.07837(9) 0.07841(12) 0.0260(4) Uani 1 1 d . . . . .
C087 C 0.09871(10) 1.11755(11) 0.04546(13) 0.0347(5) Uani 1 1 d . . . . .
H87A H 0.0770 1.1501 0.0138 0.052 Uiso 1 1 calc R U . . .
H87B H 0.0822 1.0788 0.0245 0.052 Uiso 1 1 calc R U . . .
H87C H 0.0916 1.1216 0.1033 0.052 Uiso 1 1 calc R U . . .
C088 C 0.18357(10) 1.03902(9) 0.13650(12) 0.0264(4) Uani 1 1 d . . . . .
H088 H 0.1411 1.0394 0.1493 0.032 Uiso 1 1 calc R U . . .
C089 C 0.22662(10) 0.99903(9) 0.17583(12) 0.0252(4) Uani 1 1 d . . . . .
H089 H 0.2134 0.9729 0.2165 0.030 Uiso 1 1 calc R U . . .
O10 O 0.38459(8) 0.40853(8) 0.02833(11) 0.0448(4) Uani 1 1 d . . . . .
C1 C 0.33344(11) 0.42973(11) 0.00498(13) 0.0358(5) Uani 1 1 d . . . . .
C2 C 0.32783(13) 0.49109(12) -0.03203(16) 0.0470(6) Uani 1 1 d . . . . .
H2A H 0.3102 0.5187 0.0062 0.070 Uiso 1 1 calc R U . . .
H2B H 0.2999 0.4896 -0.0834 0.070 Uiso 1 1 calc R U . . .
H2C H 0.3696 0.5052 -0.0431 0.070 Uiso 1 1 calc R U . . .
C3 C 0.27403(13) 0.39562(13) 0.01163(18) 0.0514(7) Uani 1 1 d . . . . .
H3A H 0.2558 0.3834 -0.0432 0.077 Uiso 1 1 calc R U . . .
H3B H 0.2439 0.4211 0.0368 0.077 Uiso 1 1 calc R U . . .
H3C H 0.2833 0.3599 0.0456 0.077 Uiso 1 1 calc R U . . .
O11 O 0.27539(9) 0.24663(9) 0.37959(14) 0.0611(5) Uani 1 1 d . . . . .
C4 C 0.33170(12) 0.25651(12) 0.38804(14) 0.0399(6) Uani 1 1 d . . . . .
C5 C 0.35820(13) 0.31772(12) 0.40595(18) 0.0520(7) Uani 1 1 d . . . . .
H5A H 0.3238 0.3471 0.4024 0.078 Uiso 1 1 calc R U . . .
H5B H 0.3876 0.3278 0.3659 0.078 Uiso 1 1 calc R U . . .
H5C H 0.3806 0.3184 0.4613 0.078 Uiso 1 1 calc R U . . .
C6 C 0.37807(13) 0.20729(12) 0.37967(17) 0.0499(7) Uani 1 1 d . . . . .
H6A H 0.4032 0.2166 0.3345 0.075 Uiso 1 1 calc R U . . .
H6B H 0.3555 0.1694 0.3682 0.075 Uiso 1 1 calc R U . . .
H6C H 0.4060 0.2035 0.4308 0.075 Uiso 1 1 calc R U . . .
O12 O 0.56006(16) 0.56699(15) 0.5068(2) 0.0401(8) Uani 0.5 1 d . . P . .
C7 C 0.5211(3) 0.5293(2) 0.5170(3) 0.0297(11) Uani 0.5 1 d . . P . .
C8 C 0.4858(3) 0.5301(3) 0.5923(4) 0.0401(13) Uani 0.5 1 d . . P . .
H8A H 0.4907 0.4912 0.6202 0.060 Uiso 0.5 1 calc R U P . .
H8B H 0.4409 0.5376 0.5760 0.060 Uiso 0.5 1 calc R U P . .
H8C H 0.5028 0.5618 0.6296 0.060 Uiso 0.5 1 calc R U P . .
C9 C 0.5070(4) 0.4800(3) 0.4545(5) 0.0465(15) Uani 0.5 1 d . . P . .
H9A H 0.4672 0.4888 0.4211 0.070 Uiso 0.5 1 calc R U P . .
H9B H 0.5035 0.4416 0.4827 0.070 Uiso 0.5 1 calc R U P . .
H9C H 0.5412 0.4777 0.4190 0.070 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C033 1.375(2) . ?
O1 C001 1.375(2) . ?
O2 C037 1.379(2) . ?
O2 C038 1.424(2) . ?
O3 C044 1.372(2) . ?
O3 C045 1.425(3) . ?
O4 C051 1.368(2) . ?
O4 C052 1.430(3) . ?
O5 C058 1.372(2) . ?
O5 C059 1.426(3) . ?
O6 C064 1.374(2) . ?
O6 C065 1.426(3) . ?
O7 C072 1.376(2) . ?
O7 C073 1.423(3) . ?
O8 C079 1.378(3) . ?
O8 C080 1.430(3) . ?
O9 C086 1.366(2) . ?
O9 C087 1.440(3) . ?
N1 C034 1.401(2) . ?
N1 C008 1.429(2) . ?
N1 C041 1.431(2) . ?
N2 C014 1.413(2) . ?
N2 C055 1.432(2) . ?
N2 C048 1.430(2) . ?
N3 C069 1.412(2) . ?
N3 C068 1.423(2) . ?
N3 C026 1.432(2) . ?
N4 C076 1.425(3) . ?
N4 C021 1.429(2) . ?
N4 C083 1.436(3) . ?
C001 C010 1.364(3) . ?
C001 C002 1.428(3) . ?
C002 C003 1.413(3) . ?
C002 C007 1.418(3) . ?
C003 C004 1.367(3) . ?
C003 H003 0.9500 . ?
C004 C005 1.407(3) . ?
C004 H004 0.9500 . ?
C005 C006 1.367(3) . ?
C005 H005 0.9500 . ?
C006 C007 1.419(3) . ?
C006 H006 0.9500 . ?
C007 C008 1.433(3) . ?
C008 C009 1.365(3) . ?
C009 C010 1.417(3) . ?
C009 H009 0.9500 . ?
C010 C011 1.523(2) . ?
C011 C024 1.519(3) . ?
C011 C012 1.530(3) . ?
C011 C023 1.536(2) . ?
C012 C013 1.382(3) . ?
C012 C017 1.398(3) . ?
C013 C014 1.401(3) . ?
C013 H013 0.9500 . ?
C014 C015 1.406(3) . ?
C015 C016 1.387(3) . ?
C015 H015 0.9500 . ?
C016 C017 1.389(3) . ?
C016 H016 0.9500 . ?
C017 C018 1.469(3) . ?
C018 C019 1.394(3) . ?
C018 C023 1.398(3) . ?
C019 C020 1.384(3) . ?
C019 H019 0.9500 . ?
C020 C021 1.399(3) . ?
C020 H020 0.9500 . ?
C021 C022 1.399(3) . ?
C022 C023 1.380(3) . ?
C022 H022 0.9500 . ?
C024 C033 1.366(3) . ?
C024 C025 1.418(3) . ?
C025 C026 1.357(3) . ?
C025 H025 0.9500 . ?
C026 C027 1.434(3) . ?
C027 C028 1.414(3) . ?
C027 C032 1.420(3) . ?
C028 C029 1.369(3) . ?
C028 H028 0.9500 . ?
C029 C030 1.406(3) . ?
C029 H029 0.9500 . ?
C030 C031 1.362(3) . ?
C030 H030 0.9500 . ?
C031 C032 1.416(3) . ?
C031 H031 0.9500 . ?
C032 C033 1.423(3) . ?
C034 C035 1.398(3) . ?
C034 C040 1.402(3) . ?
C035 C036 1.388(3) . ?
C035 H035 0.9500 . ?
C036 C037 1.383(3) . ?
C036 H036 0.9500 . ?
C037 C039 1.393(3) . ?
C038 H38A 0.9800 . ?
C038 H38B 0.9800 . ?
C038 H38C 0.9800 . ?
C039 C040 1.380(3) . ?
C039 H039 0.9500 . ?
C040 H040 0.9500 . ?
C041 C047 1.388(3) . ?
C041 C042 1.388(3) . ?
C042 C043 1.382(3) . ?
C042 H042 0.9500 . ?
C043 C044 1.390(3) . ?
C043 H043 0.9500 . ?
C044 C046 1.385(3) . ?
C045 H45A 0.9800 . ?
C045 H45B 0.9800 . ?
C045 H45C 0.9800 . ?
C046 C047 1.388(3) . ?
C046 H046 0.9500 . ?
C047 H047 0.9500 . ?
C048 C049 1.388(3) . ?
C048 C054 1.392(3) . ?
C049 C050 1.392(3) . ?
C049 H049 0.9500 . ?
C050 C051 1.389(3) . ?
C050 H050 0.9500 . ?
C051 C053 1.385(3) . ?
C052 H52A 0.9800 . ?
C052 H52B 0.9800 . ?
C052 H52C 0.9800 . ?
C053 C054 1.384(3) . ?
C053 H053 0.9500 . ?
C054 H054 0.9500 . ?
C055 C061 1.383(3) . ?
C055 C056 1.390(3) . ?
C056 C057 1.381(3) . ?
C056 H056 0.9500 . ?
C057 C058 1.394(3) . ?
C057 H057 0.9500 . ?
C058 C060 1.382(3) . ?
C059 H59A 0.9800 . ?
C059 H59B 0.9800 . ?
C059 H59C 0.9800 . ?
C060 C061 1.390(3) . ?
C060 H060 0.9500 . ?
C061 H061 0.9500 . ?
C062 C063 1.377(3) . ?
C062 C068 1.402(3) . ?
C062 H062 0.9500 . ?
C063 C064 1.394(3) . ?
C063 H063 0.9500 . ?
C064 C066 1.388(3) . ?
C065 H65A 0.9800 . ?
C065 H65B 0.9800 . ?
C065 H65C 0.9800 . ?
C066 C067 1.391(3) . ?
C066 H066 0.9500 . ?
C067 C068 1.389(3) . ?
C067 H067 0.9500 . ?
C069 C070 1.395(3) . ?
C069 C075 1.403(3) . ?
C070 C071 1.390(3) . ?
C070 H070 0.9500 . ?
C071 C072 1.384(3) . ?
C071 H071 0.9500 . ?
C072 C074 1.389(3) . ?
C073 H73A 0.9800 . ?
C073 H73B 0.9800 . ?
C073 H73C 0.9800 . ?
C074 C075 1.381(3) . ?
C074 H074 0.9500 . ?
C075 H075 0.9500 . ?
C076 C082 1.390(3) . ?
C076 C077 1.393(3) . ?
C077 C078 1.387(3) . ?
C077 H077 0.9500 . ?
C078 C079 1.392(3) . ?
C078 H078 0.9500 . ?
C079 C081 1.377(3) . ?
C080 H80A 0.9800 . ?
C080 H80B 0.9800 . ?
C080 H80C 0.9800 . ?
C081 C082 1.388(3) . ?
C081 H081 0.9500 . ?
C082 H082 0.9500 . ?
C083 C089 1.387(3) . ?
C083 C084 1.397(3) . ?
C084 C085 1.381(3) . ?
C084 H084 0.9500 . ?
C085 C086 1.396(3) . ?
C085 H085 0.9500 . ?
C086 C088 1.388(3) . ?
C087 H87A 0.9800 . ?
C087 H87B 0.9800 . ?
C087 H87C 0.9800 . ?
C088 C089 1.389(3) . ?
C088 H088 0.9500 . ?
C089 H089 0.9500 . ?
O10 C1 1.213(3) . ?
C1 C3 1.490(4) . ?
C1 C2 1.496(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O11 C4 1.214(3) . ?
C4 C6 1.492(3) . ?
C4 C5 1.494(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O12 C7 1.204(6) . ?
C7 C8 1.512(7) . ?
C7 C9 1.511(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
C033 O1 C001 117.87(14) . . ?
C037 O2 C038 116.55(16) . . ?
C044 O3 C045 116.94(16) . . ?
C051 O4 C052 117.03(17) . . ?
C058 O5 C059 116.49(17) . . ?
C064 O6 C065 116.79(17) . . ?
C072 O7 C073 117.14(17) . . ?
C079 O8 C080 116.60(18) . . ?
C086 O9 C087 117.17(16) . . ?
C034 N1 C008 119.51(16) . . ?
C034 N1 C041 124.74(16) . . ?
C008 N1 C041 115.69(15) . . ?
C014 N2 C055 118.55(15) . . ?
C014 N2 C048 119.04(16) . . ?
C055 N2 C048 117.26(15) . . ?
C069 N3 C068 124.91(15) . . ?
C069 N3 C026 117.87(15) . . ?
C068 N3 C026 116.46(15) . . ?
C076 N4 C021 118.90(16) . . ?
C076 N4 C083 118.45(16) . . ?
C021 N4 C083 114.32(16) . . ?
C010 C001 O1 123.84(17) . . ?
C010 C001 C002 122.60(17) . . ?
O1 C001 C002 113.55(16) . . ?
C003 C002 C007 119.61(17) . . ?
C003 C002 C001 122.01(17) . . ?
C007 C002 C001 118.36(17) . . ?
C004 C003 C002 120.22(18) . . ?
C004 C003 H003 119.9 . . ?
C002 C003 H003 119.9 . . ?
C003 C004 C005 120.54(19) . . ?
C003 C004 H004 119.7 . . ?
C005 C004 H004 119.7 . . ?
C006 C005 C004 120.51(18) . . ?
C006 C005 H005 119.7 . . ?
C004 C005 H005 119.7 . . ?
C005 C006 C007 120.53(18) . . ?
C005 C006 H006 119.7 . . ?
C007 C006 H006 119.7 . . ?
C002 C007 C006 118.59(17) . . ?
C002 C007 C008 118.42(17) . . ?
C006 C007 C008 122.99(18) . . ?
C009 C008 N1 119.65(17) . . ?
C009 C008 C007 120.54(17) . . ?
N1 C008 C007 119.81(16) . . ?
C008 C009 C010 121.77(18) . . ?
C008 C009 H009 119.1 . . ?
C010 C009 H009 119.1 . . ?
C001 C010 C009 118.10(17) . . ?
C001 C010 C011 122.17(17) . . ?
C009 C010 C011 119.70(16) . . ?
C024 C011 C010 109.68(15) . . ?
C024 C011 C012 109.13(15) . . ?
C010 C011 C012 113.77(15) . . ?
C024 C011 C023 111.34(15) . . ?
C010 C011 C023 111.86(15) . . ?
C012 C011 C023 100.80(14) . . ?
C013 C012 C017 121.86(17) . . ?
C013 C012 C011 127.07(16) . . ?
C017 C012 C011 111.01(16) . . ?
C012 C013 C014 118.95(17) . . ?
C012 C013 H013 120.5 . . ?
C014 C013 H013 120.5 . . ?
C013 C014 C015 119.08(17) . . ?
C013 C014 N2 121.20(17) . . ?
C015 C014 N2 119.71(17) . . ?
C016 C015 C014 121.34(18) . . ?
C016 C015 H015 119.3 . . ?
C014 C015 H015 119.3 . . ?
C015 C016 C017 119.30(17) . . ?
C015 C016 H016 120.4 . . ?
C017 C016 H016 120.4 . . ?
C016 C017 C012 119.37(17) . . ?
C016 C017 C018 132.23(17) . . ?
C012 C017 C018 108.40(16) . . ?
C019 C018 C023 119.51(17) . . ?
C019 C018 C017 131.62(18) . . ?
C023 C018 C017 108.84(16) . . ?
C020 C019 C018 119.18(18) . . ?
C020 C019 H019 120.4 . . ?
C018 C019 H019 120.4 . . ?
C019 C020 C021 121.05(17) . . ?
C019 C020 H020 119.5 . . ?
C021 C020 H020 119.5 . . ?
C022 C021 C020 119.87(17) . . ?
C022 C021 N4 121.76(17) . . ?
C020 C021 N4 118.19(17) . . ?
C023 C022 C021 118.65(17) . . ?
C023 C022 H022 120.7 . . ?
C021 C022 H022 120.7 . . ?
C022 C023 C018 121.67(17) . . ?
C022 C023 C011 127.65(17) . . ?
C018 C023 C011 110.64(16) . . ?
C033 C024 C025 117.76(17) . . ?
C033 C024 C011 122.43(16) . . ?
C025 C024 C011 119.80(16) . . ?
C026 C025 C024 122.21(17) . . ?
C026 C025 H025 118.9 . . ?
C024 C025 H025 118.9 . . ?
C025 C026 N3 120.34(17) . . ?
C025 C026 C027 120.43(17) . . ?
N3 C026 C027 119.23(17) . . ?
C028 C027 C032 118.93(17) . . ?
C028 C027 C026 122.81(17) . . ?
C032 C027 C026 118.24(17) . . ?
C029 C028 C027 120.27(18) . . ?
C029 C028 H028 119.9 . . ?
C027 C028 H028 119.9 . . ?
C028 C029 C030 120.66(19) . . ?
C028 C029 H029 119.7 . . ?
C030 C029 H029 119.7 . . ?
C031 C030 C029 120.51(18) . . ?
C031 C030 H030 119.7 . . ?
C029 C030 H030 119.7 . . ?
C030 C031 C032 120.37(18) . . ?
C030 C031 H031 119.8 . . ?
C032 C031 H031 119.8 . . ?
C031 C032 C027 119.25(17) . . ?
C031 C032 C033 122.17(17) . . ?
C027 C032 C033 118.54(17) . . ?
C024 C033 O1 123.58(17) . . ?
C024 C033 C032 122.56(17) . . ?
O1 C033 C032 113.86(16) . . ?
C035 C034 N1 120.20(17) . . ?
C035 C034 C040 117.21(18) . . ?
N1 C034 C040 122.57(17) . . ?
C036 C035 C034 121.84(19) . . ?
C036 C035 H035 119.1 . . ?
C034 C035 H035 119.1 . . ?
C037 C036 C035 120.07(19) . . ?
C037 C036 H036 120.0 . . ?
C035 C036 H036 120.0 . . ?
O2 C037 C036 125.07(18) . . ?
O2 C037 C039 116.00(18) . . ?
C036 C037 C039 118.93(18) . . ?
O2 C038 H38A 109.5 . . ?
O2 C038 H38B 109.5 . . ?
H38A C038 H38B 109.5 . . ?
O2 C038 H38C 109.5 . . ?
H38A C038 H38C 109.5 . . ?
H38B C038 H38C 109.5 . . ?
C040 C039 C037 120.97(19) . . ?
C040 C039 H039 119.5 . . ?
C037 C039 H039 119.5 . . ?
C039 C040 C034 120.96(19) . . ?
C039 C040 H040 119.5 . . ?
C034 C040 H040 119.5 . . ?
C047 C041 C042 118.55(18) . . ?
C047 C041 N1 119.19(17) . . ?
C042 C041 N1 122.14(17) . . ?
C043 C042 C041 120.19(18) . . ?
C043 C042 H042 119.9 . . ?
C041 C042 H042 119.9 . . ?
C042 C043 C044 120.93(19) . . ?
C042 C043 H043 119.5 . . ?
C044 C043 H043 119.5 . . ?
O3 C044 C046 124.55(18) . . ?
O3 C044 C043 116.12(18) . . ?
C046 C044 C043 119.32(18) . . ?
O3 C045 H45A 109.5 . . ?
O3 C045 H45B 109.5 . . ?
H45A C045 H45B 109.5 . . ?
O3 C045 H45C 109.5 . . ?
H45A C045 H45C 109.5 . . ?
H45B C045 H45C 109.5 . . ?
C044 C046 C047 119.38(18) . . ?
C044 C046 H046 120.3 . . ?
C047 C046 H046 120.3 . . ?
C046 C047 C041 121.63(19) . . ?
C046 C047 H047 119.2 . . ?
C041 C047 H047 119.2 . . ?
C049 C048 C054 118.55(18) . . ?
C049 C048 N2 120.31(18) . . ?
C054 C048 N2 121.13(18) . . ?
C048 C049 C050 121.10(19) . . ?
C048 C049 H049 119.5 . . ?
C050 C049 H049 119.5 . . ?
C051 C050 C049 119.64(19) . . ?
C051 C050 H050 120.2 . . ?
C049 C050 H050 120.2 . . ?
O4 C051 C053 115.71(19) . . ?
O4 C051 C050 124.71(19) . . ?
C053 C051 C050 119.58(19) . . ?
O4 C052 H52A 109.5 . . ?
O4 C052 H52B 109.5 . . ?
H52A C052 H52B 109.5 . . ?
O4 C052 H52C 109.5 . . ?
H52A C052 H52C 109.5 . . ?
H52B C052 H52C 109.5 . . ?
C054 C053 C051 120.46(19) . . ?
C054 C053 H053 119.8 . . ?
C051 C053 H053 119.8 . . ?
C053 C054 C048 120.65(19) . . ?
C053 C054 H054 119.7 . . ?
C048 C054 H054 119.7 . . ?
C061 C055 C056 119.20(18) . . ?
C061 C055 N2 121.21(18) . . ?
C056 C055 N2 119.58(18) . . ?
C057 C056 C055 120.28(19) . . ?
C057 C056 H056 119.9 . . ?
C055 C056 H056 119.9 . . ?
C056 C057 C058 120.09(19) . . ?
C056 C057 H057 120.0 . . ?
C058 C057 H057 120.0 . . ?
O5 C058 C060 124.59(19) . . ?
O5 C058 C057 115.42(18) . . ?
C060 C058 C057 119.99(18) . . ?
O5 C059 H59A 109.5 . . ?
O5 C059 H59B 109.5 . . ?
H59A C059 H59B 109.5 . . ?
O5 C059 H59C 109.5 . . ?
H59A C059 H59C 109.5 . . ?
H59B C059 H59C 109.5 . . ?
C058 C060 C061 119.41(19) . . ?
C058 C060 H060 120.3 . . ?
C061 C060 H060 120.3 . . ?
C055 C061 C060 121.03(19) . . ?
C055 C061 H061 119.5 . . ?
C060 C061 H061 119.5 . . ?
C063 C062 C068 121.18(18) . . ?
C063 C062 H062 119.4 . . ?
C068 C062 H062 119.4 . . ?
C062 C063 C064 120.24(18) . . ?
C062 C063 H063 119.9 . . ?
C064 C063 H063 119.9 . . ?
O6 C064 C066 125.11(18) . . ?
O6 C064 C063 115.53(18) . . ?
C066 C064 C063 119.36(18) . . ?
O6 C065 H65A 109.5 . . ?
O6 C065 H65B 109.5 . . ?
H65A C065 H65B 109.5 . . ?
O6 C065 H65C 109.5 . . ?
H65A C065 H65C 109.5 . . ?
H65B C065 H65C 109.5 . . ?
C064 C066 C067 119.97(18) . . ?
C064 C066 H066 120.0 . . ?
C067 C066 H066 120.0 . . ?
C068 C067 C066 121.28(18) . . ?
C068 C067 H067 119.4 . . ?
C066 C067 H067 119.4 . . ?
C067 C068 C062 117.92(18) . . ?
C067 C068 N3 123.50(17) . . ?
C062 C068 N3 118.55(17) . . ?
C070 C069 C075 117.54(18) . . ?
C070 C069 N3 122.85(17) . . ?
C075 C069 N3 119.61(17) . . ?
C071 C070 C069 120.93(18) . . ?
C071 C070 H070 119.5 . . ?
C069 C070 H070 119.5 . . ?
C072 C071 C070 120.56(18) . . ?
C072 C071 H071 119.7 . . ?
C070 C071 H071 119.7 . . ?
O7 C072 C071 125.12(18) . . ?
O7 C072 C074 115.56(18) . . ?
C071 C072 C074 119.32(19) . . ?
O7 C073 H73A 109.5 . . ?
O7 C073 H73B 109.5 . . ?
H73A C073 H73B 109.5 . . ?
O7 C073 H73C 109.5 . . ?
H73A C073 H73C 109.5 . . ?
H73B C073 H73C 109.5 . . ?
C075 C074 C072 120.07(19) . . ?
C075 C074 H074 120.0 . . ?
C072 C074 H074 120.0 . . ?
C074 C075 C069 121.57(18) . . ?
C074 C075 H075 119.2 . . ?
C069 C075 H075 119.2 . . ?
C082 C076 C077 117.87(19) . . ?
C082 C076 N4 122.20(18) . . ?
C077 C076 N4 119.93(18) . . ?
C078 C077 C076 120.9(2) . . ?
C078 C077 H077 119.5 . . ?
C076 C077 H077 119.5 . . ?
C077 C078 C079 120.2(2) . . ?
C077 C078 H078 119.9 . . ?
C079 C078 H078 119.9 . . ?
C081 C079 O8 124.5(2) . . ?
C081 C079 C078 119.4(2) . . ?
O8 C079 C078 116.1(2) . . ?
O8 C080 H80A 109.5 . . ?
O8 C080 H80B 109.5 . . ?
H80A C080 H80B 109.5 . . ?
O8 C080 H80C 109.5 . . ?
H80A C080 H80C 109.5 . . ?
H80B C080 H80C 109.5 . . ?
C079 C081 C082 120.1(2) . . ?
C079 C081 H081 120.0 . . ?
C082 C081 H081 120.0 . . ?
C081 C082 C076 121.5(2) . . ?
C081 C082 H082 119.3 . . ?
C076 C082 H082 119.3 . . ?
C089 C083 C084 118.57(19) . . ?
C089 C083 N4 120.93(17) . . ?
C084 C083 N4 120.49(18) . . ?
C085 C084 C083 120.16(19) . . ?
C085 C084 H084 119.9 . . ?
C083 C084 H084 119.9 . . ?
C084 C085 C086 120.98(18) . . ?
C084 C085 H085 119.5 . . ?
C086 C085 H085 119.5 . . ?
O9 C086 C088 124.80(19) . . ?
O9 C086 C085 116.13(18) . . ?
C088 C086 C085 119.06(19) . . ?
O9 C087 H87A 109.5 . . ?
O9 C087 H87B 109.5 . . ?
H87A C087 H87B 109.5 . . ?
O9 C087 H87C 109.5 . . ?
H87A C087 H87C 109.5 . . ?
H87B C087 H87C 109.5 . . ?
C086 C088 C089 119.69(19) . . ?
C086 C088 H088 120.2 . . ?
C089 C088 H088 120.2 . . ?
C083 C089 C088 121.51(18) . . ?
C083 C089 H089 119.2 . . ?
C088 C089 H089 119.2 . . ?
O10 C1 C3 121.4(2) . . ?
O10 C1 C2 121.0(2) . . ?
C3 C1 C2 117.6(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O11 C4 C6 120.8(3) . . ?
O11 C4 C5 122.5(2) . . ?
C6 C4 C5 116.7(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O12 C7 C8 120.9(5) . . ?
O12 C7 C9 120.3(7) . . ?
C8 C7 C9 118.8(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.051


_chemical_properties_physical    
Moisture-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1844277'
_audit_update_record             
;
2018-05-20 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2016-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            X61
_chemical_name_systematic        
N2',N2',N7',N7'-tetrakis(4-methoxyphenyl)spiro[dibenzo[c,h]xanthene-7,9'-fluorene]-2',7'-diamine
_chemical_formula_moiety         'C61 H46 N2 O5'
_chemical_formula_sum            'C61 H46 N2 O5'
_chemical_formula_weight         887.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6341(5)
_cell_length_b                   16.3753(7)
_cell_length_c                   17.6369(8)
_cell_angle_alpha                64.812(2)
_cell_angle_beta                 87.802(2)
_cell_angle_gamma                88.570(2)
_cell_volume                     2777.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    298
_cell_measurement_theta_max      65.877
_cell_measurement_theta_min      2.770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1390 before and 0.0977 after correction.
The Ratio of minimum to maximum transmission is 0.7824.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            68369
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.770
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5407
_reflns_number_total             9768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1619P)²+0.8915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2868
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C16(H16), C46(H46), C2(H2), C18(H18), C25(H25), C6(H6), C39(H39),
 C49(H49), C5(H5), C48(H48), C61(H61), C62(H62), C9(H9), C55(H55), C8(H8),
 C3(H3), C12(H12), C58(H58), C54(H54), C51(H51), C59(H59), C26(H26), C38(H38),
 C11(H11), C52(H52), C33(H33), C40(H40), C30(H30), C43(H43), C32(H32), C31(H31),
  C42(H42), C41(H41)
2.b Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C56(H56A,H56B,
 H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.7487(2) 0.23256(18) 0.23203(17) 0.0611(7) Uani 1 1 d . . . . .
O4 O 0.9914(3) 0.6545(2) -0.14953(17) 0.0758(9) Uani 1 1 d . . . . .
O1 O 0.5093(3) -0.14669(18) 0.6536(2) 0.0757(9) Uani 1 1 d . . . . .
N1 N 0.3979(3) 0.2190(2) 0.5518(2) 0.0632(9) Uani 1 1 d . . . . .
O2 O -0.0966(3) 0.3267(2) 0.5756(2) 0.0843(10) Uani 1 1 d . . . . .
N2 N 1.0651(3) 0.5845(2) 0.18404(19) 0.0671(10) Uani 1 1 d . . . . .
O5 O 1.5378(3) 0.6323(3) 0.2829(2) 0.0951(11) Uani 1 1 d . . . . .
C15 C 0.6523(3) 0.3395(2) 0.3982(2) 0.0439(8) Uani 1 1 d . . . . .
C34 C 0.6541(3) 0.3590(2) 0.2494(2) 0.0448(8) Uani 1 1 d . . . . .
C24 C 0.8208(3) 0.2649(2) 0.3437(2) 0.0454(9) Uani 1 1 d . . . . .
C29 C 0.8245(3) 0.2149(2) 0.2985(2) 0.0481(9) Uani 1 1 d . . . . .
C23 C 0.7347(3) 0.3463(2) 0.3232(2) 0.0445(8) Uani 1 1 d . . . . .
C20 C 0.6764(3) 0.4099(2) 0.4202(2) 0.0464(9) Uani 1 1 d . . . . .
C45 C 0.8103(3) 0.4306(2) 0.3064(2) 0.0463(9) Uani 1 1 d . . . . .
C44 C 0.7768(3) 0.4643(2) 0.3658(2) 0.0463(9) Uani 1 1 d . . . . .
C35 C 0.6644(3) 0.3027(2) 0.2102(2) 0.0488(9) Uani 1 1 d . . . . .
C17 C 0.4917(3) 0.2840(2) 0.5062(2) 0.0516(9) Uani 1 1 d . . . . .
C19 C 0.6056(3) 0.4176(3) 0.4843(2) 0.0538(10) Uani 1 1 d . . . . .
H19 H 0.6202 0.4647 0.4990 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5619(3) 0.2759(2) 0.4413(2) 0.0498(9) Uani 1 1 d . . . . .
H16 H 0.5480 0.2282 0.4272 0.060 Uiso 1 1 calc R . . . .
C47 C 0.9679(3) 0.5428(3) 0.2450(2) 0.0544(10) Uani 1 1 d . . . . .
C46 C 0.9034(3) 0.4700(2) 0.2462(2) 0.0501(9) Uani 1 1 d . . . . .
H46 H 0.9228 0.4477 0.2066 0.060 Uiso 1 1 calc R . . . .
C28 C 0.9093(4) 0.1416(2) 0.3153(3) 0.0549(10) Uani 1 1 d . . . . .
C7 C 0.4287(3) 0.1256(2) 0.5776(2) 0.0531(10) Uani 1 1 d . . . . .
C1 C 0.2737(3) 0.2459(2) 0.5596(2) 0.0511(9) Uani 1 1 d . . . . .
C57 C 1.0444(4) 0.6028(3) 0.0986(2) 0.0545(10) Uani 1 1 d . . . . .
C2 C 0.2205(4) 0.3210(3) 0.4975(3) 0.0577(10) Uani 1 1 d . . . . .
H2 H 0.2682 0.3550 0.4495 0.069 Uiso 1 1 calc R . . . .
C60 C 1.0026(4) 0.6396(3) -0.0674(2) 0.0547(10) Uani 1 1 d . . . . .
C36 C 0.5879(4) 0.3133(3) 0.1424(2) 0.0589(10) Uani 1 1 d . . . . .
C18 C 0.5130(4) 0.3551(3) 0.5265(2) 0.0557(10) Uani 1 1 d . . . . .
H18 H 0.4646 0.3611 0.5690 0.067 Uiso 1 1 calc R . . . .
C50 C 1.1832(4) 0.6001(3) 0.2083(2) 0.0578(10) Uani 1 1 d . . . . .
C10 C 0.4885(4) -0.0564(3) 0.6307(2) 0.0559(10) Uani 1 1 d . . . . .
C27 C 0.9906(4) 0.1182(3) 0.3828(3) 0.0609(11) Uani 1 1 d . . . . .
C25 C 0.9020(4) 0.2402(3) 0.4110(2) 0.0589(10) Uani 1 1 d . . . . .
H25 H 0.8992 0.2727 0.4433 0.071 Uiso 1 1 calc R . . . .
C37 C 0.4989(4) 0.3848(3) 0.1152(2) 0.0645(11) Uani 1 1 d . . . . .
C4 C 0.0246(4) 0.2971(3) 0.5743(3) 0.0601(11) Uani 1 1 d . . . . .
C6 C 0.2004(4) 0.1978(3) 0.6301(3) 0.0649(11) Uani 1 1 d . . . . .
H6 H 0.2349 0.1478 0.6736 0.078 Uiso 1 1 calc R . . . .
C39 C 0.5651(4) 0.4291(3) 0.2209(2) 0.0603(10) Uani 1 1 d . . . . .
H39 H 0.5578 0.4679 0.2469 0.072 Uiso 1 1 calc R . . . .
C49 C 0.8422(4) 0.5383(3) 0.3640(3) 0.0614(11) Uani 1 1 d . . . . .
H49 H 0.8222 0.5616 0.4027 0.074 Uiso 1 1 calc R . . . .
C5 C 0.0754(4) 0.2224(3) 0.6376(3) 0.0667(11) Uani 1 1 d . . . . .
H5 H 0.0269 0.1884 0.6852 0.080 Uiso 1 1 calc R . . . .
C48 C 0.9364(4) 0.5761(3) 0.3041(3) 0.0633(11) Uani 1 1 d . . . . .
H48 H 0.9801 0.6251 0.3031 0.076 Uiso 1 1 calc R . . . .
C61 C 1.1129(4) 0.5985(3) -0.0305(2) 0.0646(11) Uani 1 1 d . . . . .
H61 H 1.1739 0.5827 -0.0613 0.078 Uiso 1 1 calc R . . . .
C62 C 1.1330(4) 0.5807(3) 0.0513(3) 0.0650(11) Uani 1 1 d . . . . .
H62 H 1.2080 0.5532 0.0753 0.078 Uiso 1 1 calc R . . . .
C53 C 1.4217(4) 0.6261(3) 0.2549(3) 0.0661(12) Uani 1 1 d . . . . .
C9 C 0.3800(4) -0.0209(3) 0.5879(3) 0.0648(11) Uani 1 1 d . . . . .
H9 H 0.3269 -0.0580 0.5760 0.078 Uiso 1 1 calc R . . . .
C55 C 1.2362(4) 0.5385(3) 0.2816(3) 0.0634(11) Uani 1 1 d . . . . .
H55 H 1.1915 0.4872 0.3161 0.076 Uiso 1 1 calc R . . . .
C8 C 0.3497(4) 0.0682(3) 0.5627(3) 0.0610(11) Uani 1 1 d . . . . .
H8 H 0.2751 0.0907 0.5351 0.073 Uiso 1 1 calc R . . . .
C3 C 0.0985(4) 0.3464(3) 0.5050(3) 0.0656(11) Uani 1 1 d . . . . .
H3 H 0.0653 0.3979 0.4625 0.079 Uiso 1 1 calc R . . . .
C12 C 0.5371(4) 0.0894(3) 0.6196(3) 0.0686(12) Uani 1 1 d . . . . .
H12 H 0.5911 0.1267 0.6304 0.082 Uiso 1 1 calc R . . . .
C58 C 0.9351(4) 0.6436(3) 0.0616(3) 0.0697(12) Uani 1 1 d . . . . .
H58 H 0.8742 0.6592 0.0925 0.084 Uiso 1 1 calc R . . . .
C54 C 1.3525(4) 0.5517(3) 0.3042(3) 0.0696(12) Uani 1 1 d . . . . .
H54 H 1.3855 0.5094 0.3538 0.084 Uiso 1 1 calc R . . . .
C51 C 1.2529(4) 0.6752(3) 0.1590(3) 0.0726(13) Uani 1 1 d . . . . .
H51 H 1.2199 0.7176 0.1095 0.087 Uiso 1 1 calc R . . . .
C59 C 0.9132(4) 0.6623(3) -0.0216(3) 0.0718(12) Uani 1 1 d . . . . .
H59 H 0.8384 0.6900 -0.0458 0.086 Uiso 1 1 calc R . . . .
C26 C 0.9849(4) 0.1699(3) 0.4302(3) 0.0699(12) Uani 1 1 d . . . . .
H26 H 1.0383 0.1556 0.4748 0.084 Uiso 1 1 calc R . . . .
C38 C 0.4886(4) 0.4425(3) 0.1559(3) 0.0691(12) Uani 1 1 d . . . . .
H38 H 0.4300 0.4895 0.1388 0.083 Uiso 1 1 calc R . . . .
C11 C 0.5683(4) -0.0005(3) 0.6460(3) 0.0719(13) Uani 1 1 d . . . . .
H11 H 0.6426 -0.0232 0.6740 0.086 Uiso 1 1 calc R . . . .
C52 C 1.3709(4) 0.6885(3) 0.1819(3) 0.0796(14) Uani 1 1 d . . . . .
H52 H 1.4161 0.7397 0.1478 0.096 Uiso 1 1 calc R . . . .
C33 C 0.9155(4) 0.0914(3) 0.2669(3) 0.0775(13) Uani 1 1 d . . . . .
H33 H 0.8625 0.1061 0.2221 0.093 Uiso 1 1 calc R . . . .
C40 C 0.5977(5) 0.2552(4) 0.1024(3) 0.0808(14) Uani 1 1 d . . . . .
H40 H 0.6556 0.2078 0.1200 0.097 Uiso 1 1 calc R . . . .
C30 C 1.0741(4) 0.0447(3) 0.3996(3) 0.0794(14) Uani 1 1 d . . . . .
H30 H 1.1288 0.0291 0.4437 0.095 Uiso 1 1 calc R . . . .
C43 C 0.4235(5) 0.3956(4) 0.0470(3) 0.0850(15) Uani 1 1 d . . . . .
H43 H 0.3642 0.4422 0.0282 0.102 Uiso 1 1 calc R . . . .
C32 C 0.9990(5) 0.0217(3) 0.2856(4) 0.0965(17) Uani 1 1 d . . . . .
H32 H 1.0042 -0.0098 0.2524 0.116 Uiso 1 1 calc R . . . .
C31 C 1.0770(5) -0.0034(3) 0.3541(4) 0.0961(17) Uani 1 1 d . . . . .
H31 H 1.1307 -0.0531 0.3681 0.115 Uiso 1 1 calc R . . . .
C42 C 0.4356(6) 0.3398(5) 0.0086(3) 0.0994(18) Uani 1 1 d . . . . .
H42 H 0.3866 0.3491 -0.0369 0.119 Uiso 1 1 calc R . . . .
C63 C 0.8773(5) 0.6921(4) -0.1897(3) 0.0929(17) Uani 1 1 d . . . . .
H63A H 0.8850 0.7030 -0.2477 0.139 Uiso 1 1 calc GR . . . .
H63B H 0.8598 0.7480 -0.1858 0.139 Uiso 1 1 calc GR . . . .
H63C H 0.8098 0.6508 -0.1630 0.139 Uiso 1 1 calc GR . . . .
C14 C 0.6225(5) -0.1861(3) 0.6934(3) 0.0930(17) Uani 1 1 d . . . . .
H14A H 0.6928 -0.1546 0.6583 0.139 Uiso 1 1 calc GR . . . .
H14B H 0.6264 -0.2483 0.7029 0.139 Uiso 1 1 calc GR . . . .
H14C H 0.6251 -0.1821 0.7461 0.139 Uiso 1 1 calc GR . . . .
C41 C 0.5208(5) 0.2690(5) 0.0370(3) 0.0986(18) Uani 1 1 d . . . . .
H41 H 0.5264 0.2298 0.0113 0.118 Uiso 1 1 calc R . . . .
C13 C -0.1794(4) 0.2708(4) 0.6415(4) 0.1015(18) Uani 1 1 d . . . . .
H13A H -0.2617 0.2980 0.6338 0.152 Uiso 1 1 calc GR . . . .
H13B H -0.1485 0.2640 0.6943 0.152 Uiso 1 1 calc GR . . . .
H13C H -0.1838 0.2126 0.6408 0.152 Uiso 1 1 calc GR . . . .
C56 C 1.6133(6) 0.7051(5) 0.2334(4) 0.144(3) Uani 1 1 d . . . . .
H56A H 1.6324 0.7030 0.1806 0.216 Uiso 1 1 calc GR . . . .
H56B H 1.6900 0.7021 0.2614 0.216 Uiso 1 1 calc GR . . . .
H56C H 1.5695 0.7604 0.2239 0.216 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O3 C29 1.372(4) . ?
O3 C35 1.367(4) . ?
O4 C60 1.372(4) . ?
O4 C63 1.418(5) . ?
O1 C10 1.371(4) . ?
O1 C14 1.413(5) . ?
N1 C17 1.428(4) . ?
N1 C7 1.430(5) . ?
N1 C1 1.403(5) . ?
O2 C4 1.370(5) . ?
O2 C13 1.420(6) . ?
N2 C47 1.420(4) . ?
N2 C57 1.430(5) . ?
N2 C50 1.405(5) . ?
O5 C53 1.369(5) . ?
O5 C56 1.392(6) . ?
C15 C23 1.524(5) . ?
C15 C20 1.395(5) . ?
C15 C16 1.382(5) . ?
C34 C23 1.522(5) . ?
C34 C35 1.368(5) . ?
C34 C39 1.399(5) . ?
C24 C29 1.363(5) . ?
C24 C23 1.516(5) . ?
C24 C25 1.404(5) . ?
C29 C28 1.416(5) . ?
C23 C45 1.527(5) . ?
C20 C44 1.448(5) . ?
C20 C19 1.383(5) . ?
C45 C44 1.407(5) . ?
C45 C46 1.376(5) . ?
C44 C49 1.400(5) . ?
C35 C36 1.418(5) . ?
C17 C16 1.395(5) . ?
C17 C18 1.383(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.384(5) . ?
C16 H16 0.9300 . ?
C47 C46 1.382(5) . ?
C47 C48 1.395(5) . ?
C46 H46 0.9300 . ?
C28 C27 1.409(5) . ?
C28 C33 1.415(6) . ?
C7 C8 1.389(5) . ?
C7 C12 1.373(5) . ?
C1 C2 1.378(5) . ?
C1 C6 1.376(5) . ?
C57 C62 1.376(5) . ?
C57 C58 1.369(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(5) . ?
C60 C61 1.378(5) . ?
C60 C59 1.369(6) . ?
C36 C37 1.414(6) . ?
C36 C40 1.406(6) . ?
C18 H18 0.9300 . ?
C50 C55 1.387(5) . ?
C50 C51 1.380(5) . ?
C10 C9 1.378(5) . ?
C10 C11 1.378(5) . ?
C27 C26 1.420(6) . ?
C27 C30 1.410(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(5) . ?
C37 C38 1.410(6) . ?
C37 C43 1.417(6) . ?
C4 C5 1.373(6) . ?
C4 C3 1.371(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.398(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.367(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.377(5) . ?
C5 H5 0.9300 . ?
C48 H48 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.369(5) . ?
C62 H62 0.9300 . ?
C53 C54 1.369(6) . ?
C53 C52 1.378(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.366(5) . ?
C55 H55 0.9300 . ?
C55 C54 1.363(5) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.377(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.392(6) . ?
C54 H54 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.382(5) . ?
C59 H59 0.9300 . ?
C26 H26 0.9300 . ?
C38 H38 0.9300 . ?
C11 H11 0.9300 . ?
C52 H52 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.361(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.342(7) . ?
C43 H43 0.9300 . ?
C43 C42 1.350(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.399(7) . ?
C31 H31 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.380(7) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C41 H41 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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
C35 O3 C29 119.0(3) . . ?
C60 O4 C63 118.5(3) . . ?
C10 O1 C14 118.6(3) . . ?
C17 N1 C7 118.0(3) . . ?
C1 N1 C17 120.8(3) . . ?
C1 N1 C7 120.5(3) . . ?
C4 O2 C13 117.9(4) . . ?
C47 N2 C57 118.7(3) . . ?
C50 N2 C47 120.5(3) . . ?
C50 N2 C57 120.6(3) . . ?
C53 O5 C56 118.4(4) . . ?
C20 C15 C23 111.2(3) . . ?
C16 C15 C23 127.8(3) . . ?
C16 C15 C20 121.0(3) . . ?
C35 C34 C23 121.9(3) . . ?
C35 C34 C39 118.3(3) . . ?
C39 C34 C23 119.8(3) . . ?
C29 C24 C23 122.7(3) . . ?
C29 C24 C25 118.1(3) . . ?
C25 C24 C23 119.2(3) . . ?
O3 C29 C28 114.4(3) . . ?
C24 C29 O3 123.0(3) . . ?
C24 C29 C28 122.6(4) . . ?
C15 C23 C45 100.8(3) . . ?
C34 C23 C15 110.6(3) . . ?
C34 C23 C45 111.8(3) . . ?
C24 C23 C15 112.4(3) . . ?
C24 C23 C34 110.0(3) . . ?
C24 C23 C45 110.9(3) . . ?
C15 C20 C44 108.7(3) . . ?
C19 C20 C15 119.4(3) . . ?
C19 C20 C44 131.9(3) . . ?
C44 C45 C23 110.4(3) . . ?
C46 C45 C23 128.1(3) . . ?
C46 C45 C44 121.5(3) . . ?
C45 C44 C20 108.9(3) . . ?
C49 C44 C20 132.4(3) . . ?
C49 C44 C45 118.7(3) . . ?
O3 C35 C34 123.5(3) . . ?
O3 C35 C36 114.5(3) . . ?
C34 C35 C36 122.0(4) . . ?
C16 C17 N1 120.1(3) . . ?
C18 C17 N1 119.9(3) . . ?
C18 C17 C16 120.0(3) . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C46 C47 N2 120.9(3) . . ?
C46 C47 C48 119.5(3) . . ?
C48 C47 N2 119.5(3) . . ?
C45 C46 C47 119.5(3) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C27 C28 C29 118.5(4) . . ?
C27 C28 C33 119.0(4) . . ?
C33 C28 C29 122.5(4) . . ?
C8 C7 N1 121.5(4) . . ?
C12 C7 N1 120.9(4) . . ?
C12 C7 C8 117.7(4) . . ?
C2 C1 N1 121.5(3) . . ?
C6 C1 N1 120.8(4) . . ?
C6 C1 C2 117.6(4) . . ?
C62 C57 N2 121.6(4) . . ?
C58 C57 N2 120.4(4) . . ?
C58 C57 C62 118.1(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.4 . . ?
O4 C60 C61 115.8(4) . . ?
C59 C60 O4 124.7(4) . . ?
C59 C60 C61 119.5(4) . . ?
C37 C36 C35 118.3(4) . . ?
C40 C36 C35 122.2(4) . . ?
C40 C36 C37 119.6(4) . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C55 C50 N2 121.0(4) . . ?
C51 C50 N2 121.6(4) . . ?
C51 C50 C55 117.4(4) . . ?
O1 C10 C9 115.8(4) . . ?
O1 C10 C11 124.9(4) . . ?
C11 C10 C9 119.3(4) . . ?
C28 C27 C26 118.5(4) . . ?
C28 C27 C30 118.2(4) . . ?
C30 C27 C26 123.2(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
C36 C37 C43 118.0(5) . . ?
C38 C37 C36 119.4(4) . . ?
C38 C37 C43 122.6(5) . . ?
O2 C4 C5 124.1(4) . . ?
O2 C4 C3 116.9(4) . . ?
C3 C4 C5 119.0(4) . . ?
C1 C6 H6 119.3 . . ?
C1 C6 C5 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C34 C39 H39 118.9 . . ?
C38 C39 C34 122.2(4) . . ?
C38 C39 H39 118.9 . . ?
C44 C49 H49 120.4 . . ?
C48 C49 C44 119.2(4) . . ?
C48 C49 H49 120.4 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.6(4) . . ?
C49 C48 H48 119.2 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C57 C62 H62 119.3 . . ?
C61 C62 C57 121.4(4) . . ?
C61 C62 H62 119.3 . . ?
O5 C53 C54 116.4(4) . . ?
O5 C53 C52 125.0(4) . . ?
C54 C53 C52 118.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C50 C55 H55 119.3 . . ?
C54 C55 C50 121.3(4) . . ?
C54 C55 H55 119.3 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C7 C12 H12 119.0 . . ?
C7 C12 C11 122.0(4) . . ?
C11 C12 H12 119.0 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(4) . . ?
C59 C58 H58 119.3 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.1(4) . . ?
C55 C54 H54 119.4 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.3(4) . . ?
C52 C51 H51 119.4 . . ?
C60 C59 C58 119.5(4) . . ?
C60 C59 H59 120.2 . . ?
C58 C59 H59 120.2 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(5) . . ?
C32 C33 H33 119.9 . . ?
C36 C40 H40 120.3 . . ?
C41 C40 C36 119.5(5) . . ?
C41 C40 H40 120.3 . . ?
C27 C30 H30 119.0 . . ?
C31 C30 C27 122.0(5) . . ?
C31 C30 H30 119.0 . . ?
C37 C43 H43 119.3 . . ?
C42 C43 C37 121.5(5) . . ?
C42 C43 H43 119.3 . . ?
C33 C32 H32 119.5 . . ?
C33 C32 C31 120.9(5) . . ?
C31 C32 H32 119.5 . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.1(5) . . ?
C41 C42 H42 120.0 . . ?
O4 C63 H63A 109.5 . . ?
O4 C63 H63B 109.5 . . ?
O4 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C40 C41 C42 121.4(5) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C56 H56A 109.5 . . ?
O5 C56 H56B 109.5 . . ?
O5 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C29 C28 C27 -179.7(3) . . . . ?
O3 C29 C28 C33 0.5(5) . . . . ?
O3 C35 C36 C37 -179.4(3) . . . . ?
O3 C35 C36 C40 0.9(5) . . . . ?
O4 C60 C61 C62 180.0(4) . . . . ?
O4 C60 C59 C58 179.9(4) . . . . ?
O1 C10 C9 C8 179.5(4) . . . . ?
O1 C10 C11 C12 179.8(4) . . . . ?
N1 C17 C16 C15 -179.8(3) . . . . ?
N1 C17 C18 C19 178.4(3) . . . . ?
N1 C7 C8 C9 -179.8(4) . . . . ?
N1 C7 C12 C11 179.2(4) . . . . ?
N1 C1 C2 C3 179.2(4) . . . . ?
N1 C1 C6 C5 -178.1(4) . . . . ?
O2 C4 C5 C6 180.0(4) . . . . ?
O2 C4 C3 C2 -178.8(4) . . . . ?
N2 C47 C46 C45 179.6(3) . . . . ?
N2 C47 C48 C49 179.5(4) . . . . ?
N2 C57 C62 C61 -179.9(4) . . . . ?
N2 C57 C58 C59 179.8(4) . . . . ?
N2 C50 C55 C54 177.8(4) . . . . ?
N2 C50 C51 C52 -177.8(4) . . . . ?
O5 C53 C54 C55 -179.3(4) . . . . ?
O5 C53 C52 C51 179.4(4) . . . . ?
C15 C23 C45 C44 1.6(4) . . . . ?
C15 C23 C45 C46 178.6(4) . . . . ?
C15 C20 C44 C45 3.4(4) . . . . ?
C15 C20 C44 C49 -175.4(4) . . . . ?
C15 C20 C19 C18 0.8(6) . . . . ?
C34 C23 C45 C44 119.1(3) . . . . ?
C34 C23 C45 C46 -63.9(5) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C34 C35 C36 C40 -179.6(4) . . . . ?
C34 C39 C38 C37 -0.5(6) . . . . ?
C24 C29 C28 C27 1.6(5) . . . . ?
C24 C29 C28 C33 -178.1(4) . . . . ?
C24 C23 C45 C44 -117.7(3) . . . . ?
C24 C23 C45 C46 59.3(5) . . . . ?
C24 C25 C26 C27 -0.8(6) . . . . ?
C29 O3 C35 C34 2.4(5) . . . . ?
C29 O3 C35 C36 -178.1(3) . . . . ?
C29 C24 C23 C15 125.9(3) . . . . ?
C29 C24 C23 C34 2.1(5) . . . . ?
C29 C24 C23 C45 -122.1(4) . . . . ?
C29 C24 C25 C26 1.6(6) . . . . ?
C29 C28 C27 C26 -0.8(5) . . . . ?
C29 C28 C27 C30 179.5(3) . . . . ?
C29 C28 C33 C32 179.8(4) . . . . ?
C23 C15 C20 C44 -2.4(4) . . . . ?
C23 C15 C20 C19 176.6(3) . . . . ?
C23 C15 C16 C17 -176.8(3) . . . . ?
C23 C34 C35 O3 -1.7(5) . . . . ?
C23 C34 C35 C36 178.8(3) . . . . ?
C23 C34 C39 C38 -178.7(3) . . . . ?
C23 C24 C29 O3 -1.7(5) . . . . ?
C23 C24 C29 C28 176.9(3) . . . . ?
C23 C24 C25 C26 -177.4(3) . . . . ?
C23 C45 C44 C20 -3.1(4) . . . . ?
C23 C45 C44 C49 175.9(3) . . . . ?
C23 C45 C46 C47 -175.1(3) . . . . ?
C20 C15 C23 C34 -117.9(3) . . . . ?
C20 C15 C23 C24 118.7(3) . . . . ?
C20 C15 C23 C45 0.5(4) . . . . ?
C20 C15 C16 C17 1.8(5) . . . . ?
C20 C44 C49 C48 179.1(4) . . . . ?
C20 C19 C18 C17 1.0(6) . . . . ?
C45 C44 C49 C48 0.4(6) . . . . ?
C44 C20 C19 C18 179.5(4) . . . . ?
C44 C45 C46 C47 1.6(6) . . . . ?
C44 C49 C48 C47 0.3(6) . . . . ?
C35 O3 C29 C24 -0.7(5) . . . . ?
C35 O3 C29 C28 -179.4(3) . . . . ?
C35 C34 C23 C15 -125.4(3) . . . . ?
C35 C34 C23 C24 -0.6(4) . . . . ?
C35 C34 C23 C45 123.1(3) . . . . ?
C35 C34 C39 C38 0.3(6) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C35 C36 C37 C43 179.4(4) . . . . ?
C35 C36 C40 C41 -180.0(4) . . . . ?
C17 N1 C7 C8 -130.5(4) . . . . ?
C17 N1 C7 C12 50.6(5) . . . . ?
C17 N1 C1 C2 31.7(6) . . . . ?
C17 N1 C1 C6 -148.5(4) . . . . ?
C19 C20 C44 C45 -175.4(4) . . . . ?
C19 C20 C44 C49 5.8(7) . . . . ?
C16 C15 C23 C34 60.9(5) . . . . ?
C16 C15 C23 C24 -62.6(5) . . . . ?
C16 C15 C23 C45 179.3(3) . . . . ?
C16 C15 C20 C44 178.8(3) . . . . ?
C16 C15 C20 C19 -2.2(5) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C47 N2 C57 C62 -132.6(4) . . . . ?
C47 N2 C57 C58 47.7(6) . . . . ?
C47 N2 C50 C55 36.9(6) . . . . ?
C47 N2 C50 C51 -145.5(4) . . . . ?
C46 C45 C44 C20 179.7(3) . . . . ?
C46 C45 C44 C49 -1.4(5) . . . . ?
C46 C47 C48 C49 0.0(6) . . . . ?
C28 C27 C26 C25 0.4(6) . . . . ?
C28 C27 C30 C31 -0.7(7) . . . . ?
C28 C33 C32 C31 1.9(8) . . . . ?
C7 N1 C17 C16 44.5(5) . . . . ?
C7 N1 C17 C18 -135.4(4) . . . . ?
C7 N1 C1 C2 -138.4(4) . . . . ?
C7 N1 C1 C6 41.4(6) . . . . ?
C7 C12 C11 C10 -0.4(7) . . . . ?
C1 N1 C17 C16 -125.8(4) . . . . ?
C1 N1 C17 C18 54.3(5) . . . . ?
C1 N1 C7 C8 39.9(6) . . . . ?
C1 N1 C7 C12 -139.0(4) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 C6 C5 C4 -1.2(7) . . . . ?
C57 N2 C47 C46 44.7(6) . . . . ?
C57 N2 C47 C48 -134.8(4) . . . . ?
C57 N2 C50 C55 -137.3(4) . . . . ?
C57 N2 C50 C51 40.3(6) . . . . ?
C57 C58 C59 C60 0.0(7) . . . . ?
C2 C1 C6 C5 1.7(6) . . . . ?
C60 C61 C62 C57 0.3(7) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C36 C37 C43 C42 -0.1(7) . . . . ?
C36 C40 C41 C42 1.2(8) . . . . ?
C18 C17 C16 C15 0.0(6) . . . . ?
C50 N2 C47 C46 -129.6(4) . . . . ?
C50 N2 C47 C48 50.9(6) . . . . ?
C50 N2 C57 C62 41.6(6) . . . . ?
C50 N2 C57 C58 -138.0(4) . . . . ?
C50 C55 C54 C53 -0.4(7) . . . . ?
C50 C51 C52 C53 0.2(8) . . . . ?
C10 C9 C8 C7 1.6(7) . . . . ?
C27 C28 C33 C32 0.1(6) . . . . ?
C27 C30 C31 C32 2.6(8) . . . . ?
C25 C24 C29 O3 179.5(3) . . . . ?
C25 C24 C29 C28 -2.0(5) . . . . ?
C25 C24 C23 C15 -55.2(4) . . . . ?
C25 C24 C23 C34 -179.0(3) . . . . ?
C25 C24 C23 C45 56.8(4) . . . . ?
C37 C36 C40 C41 0.3(7) . . . . ?
C37 C43 C42 C41 1.6(8) . . . . ?
C6 C1 C2 C3 -0.6(6) . . . . ?
C39 C34 C23 C15 53.6(4) . . . . ?
C39 C34 C23 C24 178.4(3) . . . . ?
C39 C34 C23 C45 -57.9(4) . . . . ?
C39 C34 C35 O3 179.3(3) . . . . ?
C39 C34 C35 C36 -0.2(5) . . . . ?
C5 C4 C3 C2 1.6(6) . . . . ?
C48 C47 C46 C45 -0.9(6) . . . . ?
C61 C60 C59 C58 0.0(7) . . . . ?
C62 C57 C58 C59 0.1(6) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C55 C50 C51 C52 0.0(7) . . . . ?
C8 C7 C12 C11 0.3(7) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C12 C7 C8 C9 -0.9(6) . . . . ?
C58 C57 C62 C61 -0.2(6) . . . . ?
C54 C53 C52 C51 -0.5(7) . . . . ?
C51 C50 C55 C54 0.1(7) . . . . ?
C59 C60 C61 C62 -0.1(6) . . . . ?
C26 C27 C30 C31 179.6(5) . . . . ?
C38 C37 C43 C42 179.6(5) . . . . ?
C11 C10 C9 C8 -1.7(7) . . . . ?
C52 C53 C54 C55 0.6(7) . . . . ?
C33 C28 C27 C26 179.0(4) . . . . ?
C33 C28 C27 C30 -0.7(6) . . . . ?
C33 C32 C31 C30 -3.3(8) . . . . ?
C40 C36 C37 C38 179.5(4) . . . . ?
C40 C36 C37 C43 -0.8(6) . . . . ?
C30 C27 C26 C25 -179.9(4) . . . . ?
C43 C37 C38 C39 -179.3(4) . . . . ?
C43 C42 C41 C40 -2.1(9) . . . . ?
C63 O4 C60 C61 176.7(4) . . . . ?
C63 O4 C60 C59 -3.2(6) . . . . ?
C14 O1 C10 C9 176.4(4) . . . . ?
C14 O1 C10 C11 -2.3(6) . . . . ?
C13 O2 C4 C5 -8.1(6) . . . . ?
C13 O2 C4 C3 172.3(4) . . . . ?
C56 O5 C53 C54 177.7(5) . . . . ?
C56 O5 C53 C52 -2.2(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.919 0.000 0.000 632.2 90.0 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Moisture-sensitive,Oxygen-sensitive,Light-sensitive
