# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_complex3
_audit_block_doi                 10.5517/ccdc.csd.cc1mpz6h
_database_code_depnum_ccdc_archive 'CCDC 1510667'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H122 N4 O10 Ti2'
_chemical_formula_sum            'C74 H122 N4 O10 Ti2'
_chemical_formula_weight         1323.55

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'
O O 0.0106 0.0060 '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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.4552(12)
_cell_length_b                   13.5618(12)
_cell_length_c                   25.287(2)
_cell_angle_alpha                96.117(3)
_cell_angle_beta                 103.136(3)
_cell_angle_gamma                91.355(3)
_cell_volume                     4462.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9732
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      23.11

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.226
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9561
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12688
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.805
_diffrn_reflns_theta_max         23.235
_diffrn_reflns_theta_full        23.235
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12688
_reflns_number_gt                9810
_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 FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0854P)²+3.3709P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12688
_refine_ls_number_parameters     830
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Ti1 Ti 0.04688(4) 0.79905(4) 0.20573(2) 0.03023(17) Uani 1 1 d . . . . .
Ti2 Ti 0.57342(4) 1.32375(4) 0.28322(2) 0.03271(17) Uani 1 1 d . . . . .
O1 O 0.21330(15) 0.86000(15) 0.25682(8) 0.0344(5) Uani 1 1 d . . . . .
O2 O -0.07194(16) 0.74175(16) 0.16861(10) 0.0421(6) Uani 1 1 d . . . . .
O3 O 0.11576(15) 0.78833(14) 0.14696(8) 0.0319(5) Uani 1 1 d . . . . .
O4 O 0.02765(15) 0.78824(14) 0.27735(9) 0.0326(5) Uani 1 1 d . . . . .
O5 O -0.27744(15) 0.34476(16) 0.25010(9) 0.0360(5) Uani 1 1 d . . . . .
O6 O 0.66492(16) 1.36050(16) 0.35235(9) 0.0362(5) Uani 1 1 d . . . . .
O7 O 0.52428(15) 1.25284(15) 0.21215(9) 0.0352(5) Uani 1 1 d . . . . .
O8 O 0.46299(16) 1.29842(16) 0.30764(10) 0.0451(6) Uani 1 1 d . . . . .
O9 O 0.55367(17) 1.44686(16) 0.26369(10) 0.0451(6) Uani 1 1 d . . . . .
O10 O 0.02509(18) 0.92864(16) 0.20587(10) 0.0441(6) Uani 1 1 d . . . . .
N1 N 0.12153(18) 0.64291(17) 0.22142(10) 0.0277(6) Uani 1 1 d . . . . .
N2 N -0.11007(19) 0.40190(18) 0.20479(11) 0.0343(6) Uani 1 1 d . . . . .
H2 H -0.1271 0.4704 0.1991 0.041 Uiso 1 1 calc R U . . .
N4 N 0.64215(17) 1.16395(18) 0.29933(10) 0.0303(6) Uani 1 1 d . . . . .
N3 N 0.40569(19) 0.95080(19) 0.31825(10) 0.0335(6) Uani 1 1 d . . . . .
H3 H 0.3909 1.0205 0.3145 0.040 Uiso 1 1 calc DR U . . .
C1 C -0.0192(3) 1.0144(3) 0.1884(2) 0.0676(13) Uani 1 1 d . . . . .
H1 H -0.0839 1.0018 0.1611 0.081 Uiso 1 1 calc R U . A 1
C2 C -0.032(3) 1.0759(19) 0.2477(12) 0.084(4) Uani 0.31(2) 1 d . U P B 1
H2A H -0.0623 1.1380 0.2409 0.126 Uiso 0.31(2) 1 calc R U P B 1
H2B H -0.0746 1.0367 0.2639 0.126 Uiso 0.31(2) 1 calc R U P B 1
H2C H 0.0342 1.0882 0.2722 0.126 Uiso 0.31(2) 1 calc R U P B 1
C2' C -0.0842(12) 1.0558(8) 0.2228(7) 0.084(4) Uani 0.69(2) 1 d . . P B 2
H2'1 H -0.1129 1.1148 0.2092 0.126 Uiso 0.69(2) 1 calc R U P B 2
H2'2 H -0.1381 1.0080 0.2225 0.126 Uiso 0.69(2) 1 calc R U P B 2
H2'3 H -0.0444 1.0719 0.2595 0.126 Uiso 0.69(2) 1 calc R U P B 2
C3 C 0.0524(4) 1.0807(3) 0.1728(2) 0.0896(17) Uani 1 1 d . . . . .
H3A H 0.0186 1.1388 0.1611 0.134 Uiso 1 1 calc R U . . .
H3B H 0.1085 1.0997 0.2035 0.134 Uiso 1 1 calc R U . . .
H3C H 0.0776 1.0473 0.1434 0.134 Uiso 1 1 calc R U . . .
C4 C -0.1652(3) 0.7154(3) 0.13000(16) 0.0477(9) Uani 1 1 d . . . . .
H4 H -0.1497 0.6935 0.0947 0.057 Uiso 1 1 calc R U . . .
C5 C -0.2293(3) 0.8050(3) 0.12352(19) 0.0643(12) Uani 1 1 d . . . . .
H5A H -0.2925 0.7869 0.0973 0.096 Uiso 1 1 calc R U . . .
H5B H -0.2433 0.8290 0.1581 0.096 Uiso 1 1 calc R U . . .
H5C H -0.1929 0.8562 0.1111 0.096 Uiso 1 1 calc R U . . .
C6 C -0.2200(3) 0.6303(3) 0.1473(2) 0.0693(13) Uani 1 1 d . . . . .
H6A H -0.2832 0.6128 0.1209 0.104 Uiso 1 1 calc R U . . .
H6B H -0.1778 0.5741 0.1495 0.104 Uiso 1 1 calc R U . . .
H6C H -0.2338 0.6498 0.1824 0.104 Uiso 1 1 calc R U . . .
C7 C 0.1276(2) 0.7112(2) 0.11051(12) 0.0288(7) Uani 1 1 d . . . . .
C8 C 0.1695(2) 0.6262(2) 0.13107(13) 0.0311(7) Uani 1 1 d . . . . .
C9 C 0.2052(2) 0.6282(2) 0.19178(13) 0.0310(7) Uani 1 1 d . . . . .
H9A H 0.2365 0.5661 0.1999 0.037 Uiso 1 1 calc R U . . .
H9B H 0.2572 0.6813 0.2053 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1689(2) 0.6417(2) 0.28109(12) 0.0315(7) Uani 1 1 d . . . . .
H10A H 0.2179 0.6978 0.2933 0.038 Uiso 1 1 calc R U . . .
H10B H 0.2060 0.5816 0.2859 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0924(2) 0.6464(2) 0.31646(12) 0.0301(7) Uani 1 1 d . . . . .
C12 C 0.0232(2) 0.7210(2) 0.31226(12) 0.0300(7) Uani 1 1 d . . . . .
C13 C -0.0495(2) 0.7271(2) 0.34494(14) 0.0373(8) Uani 1 1 d . . . . .
C14 C -0.0468(3) 0.6548(3) 0.38032(14) 0.0426(9) Uani 1 1 d . . . . .
H14 H -0.0944 0.6569 0.4019 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0218(2) 0.5801(2) 0.38562(14) 0.0388(8) Uani 1 1 d . . . . .
C16 C 0.0915(2) 0.5773(2) 0.35303(13) 0.0345(8) Uani 1 1 d . . . . .
H16 H 0.1389 0.5282 0.3557 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0194(3) 0.5050(3) 0.42568(17) 0.0562(10) Uani 1 1 d . . . . .
H17A H -0.0341 0.5193 0.4444 0.084 Uiso 1 1 calc R U . . .
H17B H 0.0071 0.4394 0.4063 0.084 Uiso 1 1 calc R U . . .
H17C H 0.0839 0.5086 0.4518 0.084 Uiso 1 1 calc R U . . .
C18 C -0.1258(3) 0.8091(3) 0.34202(16) 0.0535(10) Uani 1 1 d . . . . .
C19 C -0.1956(4) 0.8012(4) 0.3818(2) 0.0857(17) Uani 1 1 d . . . . .
H19A H -0.2421 0.8540 0.3785 0.129 Uiso 1 1 calc R U . . .
H19B H -0.2335 0.7384 0.3731 0.129 Uiso 1 1 calc R U . . .
H19C H -0.1548 0.8061 0.4185 0.129 Uiso 1 1 calc R U . . .
C20 C -0.1940(3) 0.8037(4) 0.28434(18) 0.0683(13) Uani 1 1 d . . . . .
H20A H -0.2416 0.8555 0.2830 0.102 Uiso 1 1 calc R U . . .
H20B H -0.1525 0.8118 0.2587 0.102 Uiso 1 1 calc R U . . .
H20C H -0.2308 0.7404 0.2751 0.102 Uiso 1 1 calc R U . . .
C21 C -0.0674(4) 0.9116(3) 0.35675(19) 0.0733(13) Uani 1 1 d . . . . .
H21A H -0.1155 0.9630 0.3549 0.110 Uiso 1 1 calc R U . . .
H21B H -0.0252 0.9157 0.3931 0.110 Uiso 1 1 calc R U . . .
H21C H -0.0253 0.9197 0.3314 0.110 Uiso 1 1 calc R U . . .
C22 C 0.0403(2) 0.5615(2) 0.20235(13) 0.0294(7) Uani 1 1 d . . . . .
H22A H 0.0126 0.5633 0.1636 0.035 Uiso 1 1 calc R U . . .
H22B H -0.0144 0.5762 0.2207 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0707(2) 0.4566(2) 0.21089(14) 0.0361(8) Uani 1 1 d . . . . .
H23A H 0.0925 0.4514 0.2497 0.043 Uiso 1 1 calc R U . . .
H23B H 0.1278 0.4414 0.1944 0.043 Uiso 1 1 calc R U . . .
C24 C -0.0181(3) 0.3821(2) 0.18560(15) 0.0416(8) Uani 1 1 d . . . . .
H24A H -0.0336 0.3820 0.1462 0.050 Uiso 1 1 calc R U . . .
H24B H 0.0029 0.3163 0.1936 0.050 Uiso 1 1 calc R U . . .
C25 C -0.0981(2) 0.3927(3) 0.26256(13) 0.0392(8) Uani 1 1 d . . . . .
H25A H -0.0438 0.4390 0.2836 0.047 Uiso 1 1 calc R U . . .
H25B H -0.0783 0.3261 0.2695 0.047 Uiso 1 1 calc R U . . .
C26 C -0.1950(2) 0.4131(3) 0.28098(14) 0.0413(8) Uani 1 1 d . . . . .
H26A H -0.1843 0.4061 0.3196 0.050 Uiso 1 1 calc R U . . .
H26B H -0.2132 0.4808 0.2758 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7012(2) 1.3197(2) 0.39885(13) 0.0346(8) Uani 1 1 d . . . . .
C28 C 0.7386(2) 1.2247(2) 0.39488(13) 0.0360(8) Uani 1 1 d . . . . .
C29 C 0.7737(3) 1.1780(3) 0.44137(15) 0.0492(10) Uani 1 1 d . . . . .
H29 H 0.7960 1.1137 0.4379 0.059 Uiso 1 1 calc R U . . .
C30 C 0.7758(3) 1.2259(3) 0.49265(15) 0.0545(10) Uani 1 1 d . . . . .
C31 C 0.8141(4) 1.1762(3) 0.54402(18) 0.0851(16) Uani 1 1 d . . . . .
H31A H 0.8339 1.1105 0.5342 0.128 Uiso 1 1 calc R U . . .
H31B H 0.8719 1.2143 0.5670 0.128 Uiso 1 1 calc R U . . .
H31C H 0.7606 1.1724 0.5633 0.128 Uiso 1 1 calc R U . . .
C32 C 0.7427(3) 1.3216(3) 0.49602(15) 0.0509(10) Uani 1 1 d . . . . .
H32 H 0.7458 1.3544 0.5306 0.061 Uiso 1 1 calc R U . . .
C33 C 0.7050(2) 1.3720(3) 0.45110(14) 0.0389(8) Uani 1 1 d . . . . .
C34 C 0.6695(2) 1.4777(3) 0.45714(14) 0.0437(9) Uani 1 1 d . . . . .
C35 C 0.7312(3) 1.5470(3) 0.43164(16) 0.0506(9) Uani 1 1 d . . . . .
H35A H 0.7078 1.6131 0.4358 0.076 Uiso 1 1 calc R U . . .
H35B H 0.8022 1.5469 0.4496 0.076 Uiso 1 1 calc R U . . .
H35C H 0.7224 1.5246 0.3935 0.076 Uiso 1 1 calc R U . . .
C36 C 0.6839(3) 1.5193(3) 0.51791(16) 0.0579(11) Uani 1 1 d . . . . .
H36A H 0.6460 1.4774 0.5354 0.087 Uiso 1 1 calc R U . . .
H36B H 0.7551 1.5212 0.5358 0.087 Uiso 1 1 calc R U . . .
H36C H 0.6596 1.5853 0.5203 0.087 Uiso 1 1 calc R U . . .
C37 C 0.5558(3) 1.4785(3) 0.42997(17) 0.0600(11) Uani 1 1 d . . . . .
H37A H 0.5178 1.4347 0.4463 0.090 Uiso 1 1 calc R U . . .
H37B H 0.5330 1.5447 0.4349 0.090 Uiso 1 1 calc R U . . .
H37C H 0.5453 1.4568 0.3916 0.090 Uiso 1 1 calc R U . . .
C38 C 0.7437(2) 1.1767(2) 0.33925(14) 0.0376(8) Uani 1 1 d . . . . .
H38A H 0.7896 1.2169 0.3248 0.045 Uiso 1 1 calc R U . . .
H38B H 0.7723 1.1121 0.3429 0.045 Uiso 1 1 calc R U . . .
C39 C 0.6629(2) 1.1136(2) 0.24765(13) 0.0349(8) Uani 1 1 d . . . . .
H39A H 0.6994 1.0541 0.2556 0.042 Uiso 1 1 calc R U . . .
H39B H 0.7067 1.1575 0.2339 0.042 Uiso 1 1 calc R U . . .
C40 C 0.5672(2) 1.0858(2) 0.20406(12) 0.0314(7) Uani 1 1 d . . . . .
C41 C 0.5009(2) 1.1591(2) 0.18786(13) 0.0316(7) Uani 1 1 d . . . . .
C42 C 0.4108(2) 1.1356(2) 0.14580(13) 0.0343(8) Uani 1 1 d . . . . .
C43 C 0.3931(3) 1.0351(2) 0.12444(13) 0.0381(8) Uani 1 1 d . . . . .
H43 H 0.3335 1.0174 0.0978 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4579(3) 0.9609(2) 0.14008(13) 0.0393(8) Uani 1 1 d . . . . .
C45 C 0.4339(3) 0.8537(3) 0.11649(15) 0.0520(10) Uani 1 1 d . . . . .
H45A H 0.4883 0.8139 0.1326 0.078 Uiso 1 1 calc R U . . .
H45B H 0.3711 0.8310 0.1242 0.078 Uiso 1 1 calc R U . . .
H45C H 0.4270 0.8480 0.0776 0.078 Uiso 1 1 calc R U . . .
C46 C 0.5464(3) 0.9876(2) 0.17994(13) 0.0375(8) Uani 1 1 d . . . . .
H46 H 0.5926 0.9396 0.1908 0.045 Uiso 1 1 calc R U . . .
C47 C 0.3416(2) 1.2166(2) 0.12363(14) 0.0396(8) Uani 1 1 d . . . . .
C48 C 0.2957(3) 1.2693(3) 0.16816(15) 0.0505(10) Uani 1 1 d . . . . .
H48A H 0.2526 1.3199 0.1533 0.076 Uiso 1 1 calc R U . . .
H48B H 0.2561 1.2222 0.1816 0.076 Uiso 1 1 calc R U . . .
H48C H 0.3497 1.2992 0.1976 0.076 Uiso 1 1 calc R U . . .
C49 C 0.2510(3) 1.1749(3) 0.07659(16) 0.0553(10) Uani 1 1 d . . . . .
H49A H 0.2098 1.2283 0.0640 0.083 Uiso 1 1 calc R U . . .
H49B H 0.2766 1.1427 0.0470 0.083 Uiso 1 1 calc R U . . .
H49C H 0.2104 1.1279 0.0895 0.083 Uiso 1 1 calc R U . . .
C50 C 0.4035(3) 1.2912(3) 0.10063(16) 0.0560(10) Uani 1 1 d . . . . .
H50A H 0.3602 1.3423 0.0866 0.084 Uiso 1 1 calc R U . . .
H50B H 0.4593 1.3205 0.1292 0.084 Uiso 1 1 calc R U . . .
H50C H 0.4297 1.2575 0.0717 0.084 Uiso 1 1 calc R U . . .
C51 C 0.5665(2) 1.1049(2) 0.31916(13) 0.0316(7) Uani 1 1 d . . . . .
H51A H 0.5019 1.1025 0.2925 0.038 Uiso 1 1 calc R U . . .
H51B H 0.5566 1.1405 0.3528 0.038 Uiso 1 1 calc R U . . .
C52 C 0.5912(2) 0.9991(2) 0.32996(14) 0.0390(8) Uani 1 1 d . . . . .
H52A H 0.6563 0.9998 0.3561 0.047 Uiso 1 1 calc R U . . .
H52B H 0.5976 0.9612 0.2962 0.047 Uiso 1 1 calc R U . . .
C53 C 0.5091(2) 0.9485(2) 0.35204(14) 0.0401(8) Uani 1 1 d . . . . .
H53A H 0.5256 0.8798 0.3553 0.048 Uiso 1 1 calc R U . . .
H53B H 0.5106 0.9805 0.3884 0.048 Uiso 1 1 calc R U . . .
C54 C 0.3307(3) 0.9095(3) 0.34427(14) 0.0439(9) Uani 1 1 d . . . . .
H54A H 0.3362 0.9462 0.3800 0.053 Uiso 1 1 calc R U . . .
H54B H 0.3450 0.8410 0.3495 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2236(3) 0.9139(3) 0.31045(14) 0.0432(9) Uani 1 1 d . . . . .
H55A H 0.1756 0.8854 0.3287 0.052 Uiso 1 1 calc R U . . .
H55B H 0.2077 0.9826 0.3068 0.052 Uiso 1 1 calc R U . . .
C56 C 0.2854(2) 0.9047(3) 0.23082(13) 0.0387(8) Uani 1 1 d . . . . .
H56A H 0.2702 0.9736 0.2273 0.046 Uiso 1 1 calc R U . . .
H56B H 0.2789 0.8705 0.1944 0.046 Uiso 1 1 calc R U . . .
C57 C 0.3930(2) 0.8990(3) 0.26382(13) 0.0380(8) Uani 1 1 d . . . . .
H57A H 0.4086 0.8300 0.2664 0.046 Uiso 1 1 calc R U . . .
H57B H 0.4404 0.9283 0.2455 0.046 Uiso 1 1 calc R U . . .
C58 C 0.3814(3) 1.2957(3) 0.33364(17) 0.0501(10) Uani 1 1 d . . . . .
H58 H 0.4109 1.2968 0.3729 0.060 Uiso 1 1 calc R U . . .
C59 C 0.3149(3) 1.2030(3) 0.3157(2) 0.0727(13) Uani 1 1 d . . . . .
H59A H 0.2458 1.2200 0.3015 0.109 Uiso 1 1 calc R U . . .
H59B H 0.3173 1.1663 0.3464 0.109 Uiso 1 1 calc R U . . .
H59C H 0.3387 1.1632 0.2878 0.109 Uiso 1 1 calc DR U . . .
C60 C 0.3210(3) 1.3870(3) 0.32595(19) 0.0622(11) Uani 1 1 d . . . . .
H60A H 0.2656 1.3841 0.3439 0.093 Uiso 1 1 calc R U . . .
H60B H 0.3646 1.4449 0.3414 0.093 Uiso 1 1 calc R U . . .
H60C H 0.2944 1.3903 0.2876 0.093 Uiso 1 1 calc R U . . .
C61 C 0.500(3) 1.538(3) 0.2560(5) 0.086(15) Uani 0.279(11) 1 d D . P C 1
H61 H 0.4352 1.5382 0.2676 0.104 Uiso 0.279(11) 1 calc R U P C 1
C62 C 0.578(2) 1.6192(13) 0.2885(10) 0.091(3) Uani 0.279(11) 1 d D . P C 1
H62A H 0.5482 1.6829 0.2857 0.137 Uiso 0.279(11) 1 calc R U P C 1
H62B H 0.5956 1.6074 0.3261 0.137 Uiso 0.279(11) 1 calc R U P C 1
H62C H 0.6376 1.6182 0.2740 0.137 Uiso 0.279(11) 1 calc R U P C 1
C61' C 0.4875(9) 1.5206(8) 0.2506(3) 0.047(3) Uani 0.721(11) 1 d D . P C 2
H61' H 0.4190 1.4910 0.2474 0.056 Uiso 0.721(11) 1 calc R U P C 2
C62' C 0.5021(8) 1.6063(5) 0.2962(3) 0.091(3) Uani 0.721(11) 1 d D . P C 2
H62D H 0.5614 1.6468 0.2959 0.137 Uiso 0.721(11) 1 calc R U P C 2
H62E H 0.5112 1.5804 0.3308 0.137 Uiso 0.721(11) 1 calc R U P C 2
H62F H 0.4430 1.6455 0.2907 0.137 Uiso 0.721(11) 1 calc R U P C 2
C63 C 0.4877(4) 1.5538(4) 0.19617(19) 0.0824(15) Uani 1 1 d D . . . .
H63A H 0.4526 1.6135 0.1891 0.124 Uiso 1 1 calc R U . C 1
H63B H 0.5539 1.5593 0.1881 0.124 Uiso 1 1 calc R U . C 1
H63C H 0.4489 1.4982 0.1735 0.124 Uiso 1 1 calc R U . C 1
C64 C -0.2919(3) 0.3572(3) 0.19300(14) 0.0438(9) Uani 1 1 d . . . . .
H64A H -0.3110 0.4245 0.1874 0.053 Uiso 1 1 calc R U . . .
H64B H -0.3469 0.3120 0.1717 0.053 Uiso 1 1 calc R U . . .
C65 C -0.1959(3) 0.3371(3) 0.17396(14) 0.0435(9) Uani 1 1 d . . . . .
H65A H -0.1794 0.2685 0.1776 0.052 Uiso 1 1 calc R U . . .
H65B H -0.2073 0.3462 0.1356 0.052 Uiso 1 1 calc R U . . .
C66 C 0.1806(2) 0.5436(2) 0.09560(14) 0.0372(8) Uani 1 1 d . . . . .
H66 H 0.2087 0.4874 0.1098 0.045 Uiso 1 1 calc R U . . .
C67 C 0.1507(3) 0.5438(2) 0.03978(14) 0.0411(8) Uani 1 1 d . . . . .
C68 C 0.1593(3) 0.4537(3) 0.00033(16) 0.0576(10) Uani 1 1 d . . . . .
H68A H 0.1347 0.4686 -0.0365 0.086 Uiso 1 1 calc R U . . .
H68B H 0.2295 0.4368 0.0057 0.086 Uiso 1 1 calc R U . . .
H68C H 0.1191 0.3988 0.0068 0.086 Uiso 1 1 calc R U . . .
C69 C 0.1132(2) 0.6306(3) 0.02015(14) 0.0397(8) Uani 1 1 d . . . . .
H69 H 0.0951 0.6318 -0.0175 0.048 Uiso 1 1 calc R U . . .
C70 C 0.1011(2) 0.7162(2) 0.05353(13) 0.0327(7) Uani 1 1 d . . . . .
C71 C 0.0638(2) 0.8120(2) 0.02905(13) 0.0376(8) Uani 1 1 d . . . . .
C72 C 0.0429(3) 0.8000(3) -0.03357(14) 0.0496(9) Uani 1 1 d . . . . .
H72A H 0.1038 0.7805 -0.0448 0.074 Uiso 1 1 calc R U . . .
H72B H -0.0108 0.7499 -0.0483 0.074 Uiso 1 1 calc R U . . .
H72C H 0.0227 0.8619 -0.0468 0.074 Uiso 1 1 calc R U . . .
C73 C 0.1478(3) 0.8955(3) 0.05033(15) 0.0497(9) Uani 1 1 d . . . . .
H73A H 0.2094 0.8760 0.0400 0.075 Uiso 1 1 calc R U . . .
H73B H 0.1257 0.9551 0.0348 0.075 Uiso 1 1 calc R U . . .
H73C H 0.1603 0.9074 0.0894 0.075 Uiso 1 1 calc R U . . .
C74 C -0.0348(3) 0.8430(3) 0.04552(14) 0.0446(9) Uani 1 1 d . . . . .
H74A H -0.0235 0.8510 0.0846 0.067 Uiso 1 1 calc R U . . .
H74B H -0.0547 0.9047 0.0318 0.067 Uiso 1 1 calc R U . . .
H74C H -0.0881 0.7927 0.0304 0.067 Uiso 1 1 calc R U . . .


_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
Ti1 O2 1.773(2) . ?
Ti1 O10 1.788(2) . ?
Ti1 O4 1.907(2) . ?
Ti1 O3 1.917(2) . ?
Ti1 O1 2.395(2) . ?
Ti1 N1 2.398(2) . ?
Ti2 O8 1.774(2) . ?
Ti2 O9 1.800(2) . ?
Ti2 O6 1.904(2) . ?
Ti2 O7 1.911(2) . ?
Ti2 O5 2.366(2) 1_665 ?
Ti2 N4 2.414(3) . ?
O1 C56 1.445(4) . ?
O1 C55 1.446(4) . ?
O2 C4 1.415(4) . ?
O3 C7 1.356(4) . ?
O4 C12 1.344(4) . ?
O5 C64 1.441(4) . ?
O5 C26 1.451(4) . ?
O5 Ti2 2.366(2) 1_445 ?
O6 C27 1.348(4) . ?
O7 C41 1.349(4) . ?
O8 C58 1.403(4) . ?
O9 C61' 1.371(13) . ?
O9 C61 1.46(5) . ?
O10 C1 1.388(4) . ?
N1 C9 1.494(4) . ?
N1 C22 1.495(4) . ?
N1 C10 1.501(4) . ?
N2 C24 1.450(4) . ?
N2 C25 1.452(4) . ?
N2 C65 1.453(4) . ?
N2 H2 0.9800 . ?
N4 C51 1.485(4) . ?
N4 C38 1.497(4) . ?
N4 C39 1.496(4) . ?
N3 C57 1.448(4) . ?
N3 C54 1.456(4) . ?
N3 C53 1.461(4) . ?
N3 H3 0.9800 . ?
C1 C2' 1.448(10) . ?
C1 C3 1.449(6) . ?
C1 C2 1.68(3) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2' H2'1 0.9600 . ?
C2' H2'2 0.9600 . ?
C2' H2'3 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.508(5) . ?
C4 C6 1.511(5) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.394(4) . ?
C7 C70 1.413(4) . ?
C8 C66 1.391(4) . ?
C8 C9 1.498(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.508(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.386(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.415(4) . ?
C13 C14 1.391(5) . ?
C13 C18 1.528(5) . ?
C14 C15 1.383(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(5) . ?
C15 C17 1.516(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.530(6) . ?
C18 C19 1.533(5) . ?
C18 C21 1.547(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.513(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.522(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.503(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.396(5) . ?
C27 C33 1.421(5) . ?
C28 C29 1.389(5) . ?
C28 C38 1.503(5) . ?
C29 C30 1.381(5) . ?
C29 H29 0.9300 . ?
C30 C32 1.382(5) . ?
C30 C31 1.519(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.391(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.525(5) . ?
C34 C35 1.524(5) . ?
C34 C37 1.529(5) . ?
C34 C36 1.547(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.503(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.383(4) . ?
C40 C46 1.399(4) . ?
C41 C42 1.424(4) . ?
C42 C43 1.405(5) . ?
C42 C47 1.526(5) . ?
C43 C44 1.378(5) . ?
C43 H43 0.9300 . ?
C44 C46 1.387(5) . ?
C44 C45 1.509(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9300 . ?
C47 C48 1.525(5) . ?
C47 C50 1.537(5) . ?
C47 C49 1.544(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.520(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.526(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.505(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.506(4) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.492(5) . ?
C58 C60 1.503(5) . ?
C58 H58 0.9800 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C63 1.522(10) . ?
C61 C62 1.526(10) . ?
C61 H61 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C61' C63 1.494(7) . ?
C61' C62' 1.523(8) . ?
C61' H61' 0.9800 . ?
C62' H62D 0.9600 . ?
C62' H62E 0.9600 . ?
C62' H62F 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.499(5) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.377(5) . ?
C66 H66 0.9300 . ?
C67 C69 1.387(5) . ?
C67 C68 1.517(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.396(4) . ?
C69 H69 0.9300 . ?
C70 C71 1.544(5) . ?
C71 C74 1.533(5) . ?
C71 C72 1.534(5) . ?
C71 C73 1.544(5) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 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
O2 Ti1 O10 103.20(11) . . ?
O2 Ti1 O4 97.55(10) . . ?
O10 Ti1 O4 96.46(10) . . ?
O2 Ti1 O3 97.47(10) . . ?
O10 Ti1 O3 96.59(10) . . ?
O4 Ti1 O3 157.28(9) . . ?
O2 Ti1 O1 174.25(9) . . ?
O10 Ti1 O1 82.55(9) . . ?
O4 Ti1 O1 81.60(8) . . ?
O3 Ti1 O1 81.74(8) . . ?
O2 Ti1 N1 92.90(9) . . ?
O10 Ti1 N1 163.86(10) . . ?
O4 Ti1 N1 80.13(8) . . ?
O3 Ti1 N1 82.18(8) . . ?
O1 Ti1 N1 81.35(8) . . ?
O8 Ti2 O9 102.38(11) . . ?
O8 Ti2 O6 97.57(10) . . ?
O9 Ti2 O6 97.45(10) . . ?
O8 Ti2 O7 95.98(10) . . ?
O9 Ti2 O7 97.28(10) . . ?
O6 Ti2 O7 157.34(9) . . ?
O8 Ti2 O5 175.76(9) . 1_665 ?
O9 Ti2 O5 81.67(9) . 1_665 ?
O6 Ti2 O5 83.05(8) . 1_665 ?
O7 Ti2 O5 82.16(8) . 1_665 ?
O8 Ti2 N4 93.77(9) . . ?
O9 Ti2 N4 163.83(10) . . ?
O6 Ti2 N4 80.95(9) . . ?
O7 Ti2 N4 80.10(9) . . ?
O5 Ti2 N4 82.17(8) 1_665 . ?
C56 O1 C55 108.0(2) . . ?
C56 O1 Ti1 121.28(17) . . ?
C55 O1 Ti1 118.91(17) . . ?
C4 O2 Ti1 165.0(2) . . ?
C7 O3 Ti1 132.66(18) . . ?
C12 O4 Ti1 141.60(19) . . ?
C64 O5 C26 108.4(2) . . ?
C64 O5 Ti2 116.86(17) . 1_445 ?
C26 O5 Ti2 119.69(18) . 1_445 ?
C27 O6 Ti2 138.0(2) . . ?
C41 O7 Ti2 140.2(2) . . ?
C58 O8 Ti2 168.9(2) . . ?
C61' O9 Ti2 148.4(5) . . ?
C61 O9 Ti2 156.2(12) . . ?
C1 O10 Ti1 158.2(3) . . ?
C9 N1 C22 110.6(2) . . ?
C9 N1 C10 106.9(2) . . ?
C22 N1 C10 110.0(2) . . ?
C9 N1 Ti1 110.04(17) . . ?
C22 N1 Ti1 109.00(16) . . ?
C10 N1 Ti1 110.25(17) . . ?
C24 N2 C25 113.2(3) . . ?
C24 N2 C65 111.5(3) . . ?
C25 N2 C65 108.7(2) . . ?
C24 N2 H2 107.7 . . ?
C25 N2 H2 107.7 . . ?
C65 N2 H2 107.7 . . ?
C51 N4 C38 112.1(2) . . ?
C51 N4 C39 111.5(2) . . ?
C38 N4 C39 105.4(2) . . ?
C51 N4 Ti2 107.92(17) . . ?
C38 N4 Ti2 110.27(18) . . ?
C39 N4 Ti2 109.59(18) . . ?
C57 N3 C54 108.9(2) . . ?
C57 N3 C53 113.4(3) . . ?
C54 N3 C53 111.1(2) . . ?
C57 N3 H3 107.7 . . ?
C54 N3 H3 107.7 . . ?
C53 N3 H3 107.7 . . ?
O10 C1 C2' 112.5(5) . . ?
O10 C1 C3 112.4(4) . . ?
C2' C1 C3 118.6(6) . . ?
O10 C1 C2 101.5(9) . . ?
C3 C1 C2 101.3(11) . . ?
O10 C1 H1 113.5 . . ?
C3 C1 H1 113.5 . . ?
C2 C1 H1 113.5 . . ?
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 C2' H2'1 109.5 . . ?
C1 C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 109.5 . . ?
C1 C2' H2'3 109.5 . . ?
H2'1 C2' H2'3 109.5 . . ?
H2'2 C2' H2'3 109.5 . . ?
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 . . ?
O2 C4 C5 109.7(3) . . ?
O2 C4 C6 109.9(3) . . ?
C5 C4 C6 112.2(3) . . ?
O2 C4 H4 108.3 . . ?
C5 C4 H4 108.3 . . ?
C6 C4 H4 108.3 . . ?
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 . . ?
O3 C7 C8 117.7(3) . . ?
O3 C7 C70 122.0(3) . . ?
C8 C7 C70 120.3(3) . . ?
C66 C8 C7 120.2(3) . . ?
C66 C8 C9 121.6(3) . . ?
C7 C8 C9 118.1(3) . . ?
N1 C9 C8 113.4(2) . . ?
N1 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N1 C10 C11 113.6(2) . . ?
N1 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C16 C11 C12 120.3(3) . . ?
C16 C11 C10 120.4(3) . . ?
C12 C11 C10 119.2(3) . . ?
O4 C12 C11 118.8(3) . . ?
O4 C12 C13 120.8(3) . . ?
C11 C12 C13 120.4(3) . . ?
C14 C13 C12 116.3(3) . . ?
C14 C13 C18 121.9(3) . . ?
C12 C13 C18 121.8(3) . . ?
C15 C14 C13 124.5(3) . . ?
C15 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
C16 C15 C14 117.2(3) . . ?
C16 C15 C17 122.1(3) . . ?
C14 C15 C17 120.8(3) . . ?
C15 C16 C11 121.3(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 C20 110.2(3) . . ?
C13 C18 C19 112.4(3) . . ?
C20 C18 C19 107.6(4) . . ?
C13 C18 C21 109.6(3) . . ?
C20 C18 C21 109.2(3) . . ?
C19 C18 C21 107.8(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 117.5(2) . . ?
N1 C22 H22A 107.9 . . ?
C23 C22 H22A 107.9 . . ?
N1 C22 H22B 107.9 . . ?
C23 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C22 C23 C24 111.0(3) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N2 C24 C23 114.0(3) . . ?
N2 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
N2 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.6 . . ?
N2 C25 C26 111.8(3) . . ?
N2 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N2 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
O5 C26 C25 110.4(3) . . ?
O5 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
O5 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
O6 C27 C28 118.4(3) . . ?
O6 C27 C33 121.7(3) . . ?
C28 C27 C33 119.9(3) . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 C38 121.2(3) . . ?
C27 C28 C38 118.1(3) . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C32 C30 C29 117.9(3) . . ?
C32 C30 C31 120.6(4) . . ?
C29 C30 C31 121.5(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 C33 124.3(4) . . ?
C30 C32 H32 117.8 . . ?
C33 C32 H32 117.8 . . ?
C32 C33 C27 116.4(3) . . ?
C32 C33 C34 122.2(3) . . ?
C27 C33 C34 121.4(3) . . ?
C35 C34 C33 110.7(3) . . ?
C35 C34 C37 110.3(3) . . ?
C33 C34 C37 109.5(3) . . ?
C35 C34 C36 107.0(3) . . ?
C33 C34 C36 111.6(3) . . ?
C37 C34 C36 107.7(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C28 113.6(3) . . ?
N4 C38 H38A 108.8 . . ?
C28 C38 H38A 108.8 . . ?
N4 C38 H38B 108.8 . . ?
C28 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N4 C39 C40 112.9(2) . . ?
N4 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
N4 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C41 C40 C46 120.8(3) . . ?
C41 C40 C39 118.9(3) . . ?
C46 C40 C39 120.3(3) . . ?
O7 C41 C40 118.7(3) . . ?
O7 C41 C42 121.1(3) . . ?
C40 C41 C42 120.3(3) . . ?
C43 C42 C41 116.0(3) . . ?
C43 C42 C47 122.7(3) . . ?
C41 C42 C47 121.2(3) . . ?
C44 C43 C42 124.7(3) . . ?
C44 C43 H43 117.7 . . ?
C42 C43 H43 117.7 . . ?
C43 C44 C46 117.4(3) . . ?
C43 C44 C45 122.3(3) . . ?
C46 C44 C45 120.2(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 C40 120.8(3) . . ?
C44 C46 H46 119.6 . . ?
C40 C46 H46 119.6 . . ?
C42 C47 C48 110.9(3) . . ?
C42 C47 C50 109.3(3) . . ?
C48 C47 C50 110.3(3) . . ?
C42 C47 C49 112.4(3) . . ?
C48 C47 C49 106.7(3) . . ?
C50 C47 C49 107.1(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 C52 117.6(2) . . ?
N4 C51 H51A 107.9 . . ?
C52 C51 H51A 107.9 . . ?
N4 C51 H51B 107.9 . . ?
C52 C51 H51B 107.9 . . ?
H51A C51 H51B 107.2 . . ?
C51 C52 C53 112.1(3) . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
N3 C53 C52 114.2(3) . . ?
N3 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
N3 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
N3 C54 C55 111.5(3) . . ?
N3 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
N3 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
O1 C55 C54 110.5(3) . . ?
O1 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
O1 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
O1 C56 C57 110.5(3) . . ?
O1 C56 H56A 109.5 . . ?
C57 C56 H56A 109.5 . . ?
O1 C56 H56B 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
N3 C57 C56 111.0(3) . . ?
N3 C57 H57A 109.4 . . ?
C56 C57 H57A 109.4 . . ?
N3 C57 H57B 109.4 . . ?
C56 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
O8 C58 C59 112.6(3) . . ?
O8 C58 C60 110.4(3) . . ?
C59 C58 C60 111.7(3) . . ?
O8 C58 H58 107.3 . . ?
C59 C58 H58 107.3 . . ?
C60 C58 H58 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O9 C61 C63 106(2) . . ?
O9 C61 C62 104(2) . . ?
C63 C61 C62 105.9(15) . . ?
O9 C61 H61 113.3 . . ?
C63 C61 H61 113.3 . . ?
C62 C61 H61 113.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O9 C61' C63 112.9(7) . . ?
O9 C61' C62' 112.3(7) . . ?
C63 C61' C62' 113.0(8) . . ?
O9 C61' H61' 106.0 . . ?
C63 C61' H61' 106.0 . . ?
C62' C61' H61' 106.0 . . ?
C61' C62' H62D 109.5 . . ?
C61' C62' H62E 109.5 . . ?
H62D C62' H62E 109.5 . . ?
C61' C62' H62F 109.5 . . ?
H62D C62' H62F 109.5 . . ?
H62E C62' H62F 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O5 C64 C65 110.6(3) . . ?
O5 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
O5 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
N2 C65 C64 112.2(3) . . ?
N2 C65 H65A 109.2 . . ?
C64 C65 H65A 109.2 . . ?
N2 C65 H65B 109.2 . . ?
C64 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C67 C66 C8 121.1(3) . . ?
C67 C66 H66 119.4 . . ?
C8 C66 H66 119.4 . . ?
C66 C67 C69 117.7(3) . . ?
C66 C67 C68 122.1(3) . . ?
C69 C67 C68 120.2(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 C70 123.9(3) . . ?
C67 C69 H69 118.0 . . ?
C70 C69 H69 118.0 . . ?
C69 C70 C7 116.6(3) . . ?
C69 C70 C71 121.3(3) . . ?
C7 C70 C71 122.1(3) . . ?
C74 C71 C72 108.1(3) . . ?
C74 C71 C70 110.6(3) . . ?
C72 C71 C70 112.4(3) . . ?
C74 C71 C73 109.6(3) . . ?
C72 C71 C73 107.2(3) . . ?
C70 C71 C73 108.8(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

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
C10 H10A O1 0.97 2.47 3.157(4) 127.5 .
C26 H26A O6 0.97 2.45 3.013(4) 116.8 1_445
C39 H39B O5 0.97 2.53 3.208(4) 127.3 1_665
C55 H55A O4 0.97 2.39 3.006(4) 120.8 .
C56 H56B O3 0.97 2.43 3.019(4) 118.7 .
C64 H64B O7 0.97 2.37 2.980(4) 120.5 1_445

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.000 0.500 611 28 ' '
2 0.500 0.945 1.000 450 24 ' '
3 0.382 0.250 0.799 8 0 ' '
4 0.618 0.750 0.201 8 0 ' '
_platon_squeeze_details          
;
;

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_complex2_sq_d
_audit_block_doi                 10.5517/ccdc.csd.cc1lh53c
_database_code_depnum_ccdc_archive 'CCDC 1474332'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H124 N4 O6 Zr'
_chemical_formula_sum            'C81 H124 N4 O6 Zr'
_chemical_formula_weight         1341.05

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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.8670(6)
_cell_length_b                   16.2871(9)
_cell_length_c                   24.4789(14)
_cell_angle_alpha                105.498(2)
_cell_angle_beta                 90.376(2)
_cell_angle_gamma                102.180(2)
_cell_volume                     4446.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    282(2)
_cell_measurement_reflns_used    9391
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      28.10

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.169
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      282(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15681
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         25.014
_diffrn_reflns_theta_full        25.014
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15681
_reflns_number_gt                13671
_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 FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0862P)²+3.1173P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15681
_refine_ls_number_parameters     848
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1426
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_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
Zr1 Zr 0.58552(2) 0.52248(2) 0.25459(2) 0.02780(8) Uani 1 1 d . . . . .
O1 O 0.66278(14) 0.54330(10) 0.33250(7) 0.0335(4) Uani 1 1 d . . . . .
O2 O 0.51007(14) 0.45616(10) 0.17673(7) 0.0350(4) Uani 1 1 d . . . . .
O3 O 0.73058(13) 0.56630(10) 0.21921(7) 0.0332(3) Uani 1 1 d . . . . .
O4 O 0.43045(13) 0.52053(10) 0.28756(7) 0.0358(4) Uani 1 1 d . . . . .
O5 O 0.3967(6) -0.0533(3) 0.3113(3) 0.189(2) Uani 1 1 d . U . . .
O6 O 0.3034(3) 0.7325(2) 0.01305(13) 0.0993(9) Uani 1 1 d . . . . .
N1 N 0.61518(16) 0.38001(12) 0.25141(8) 0.0306(4) Uani 1 1 d . . . . .
N2 N 0.57072(15) 0.67088(12) 0.26219(8) 0.0287(4) Uani 1 1 d . . . . .
N3 N 0.4191(5) 0.1169(2) 0.3139(2) 0.1248(16) Uani 1 1 d . U . . .
N4 N 0.4485(3) 0.74630(18) 0.10906(12) 0.0648(7) Uani 1 1 d . U . . .
C1 C 0.7029(2) 0.50310(15) 0.36775(10) 0.0337(5) Uani 1 1 d . . . . .
C2 C 0.7061(2) 0.53451(17) 0.42745(10) 0.0391(5) Uani 1 1 d . . . . .
C3 C 0.7472(2) 0.48562(18) 0.45892(11) 0.0455(6) Uani 1 1 d . . . . .
H3 H 0.7499 0.5055 0.4983 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7843(2) 0.40937(18) 0.43521(11) 0.0450(6) Uani 1 1 d . . . . .
C5 C 0.7795(2) 0.38089(17) 0.37664(11) 0.0411(6) Uani 1 1 d . . . . .
H5 H 0.8038 0.3300 0.3593 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7394(2) 0.42630(16) 0.34298(10) 0.0353(5) Uani 1 1 d . . . . .
C7 C 0.6638(2) 0.61736(18) 0.45655(11) 0.0449(6) Uani 1 1 d . . . . .
C8 C 0.5346(3) 0.6034(2) 0.43990(13) 0.0571(8) Uani 1 1 d . . . . .
H8A H 0.4919 0.5544 0.4514 0.086 Uiso 1 1 calc R U . . .
H8B H 0.5076 0.6548 0.4584 0.086 Uiso 1 1 calc R U . . .
H8C H 0.5234 0.5921 0.3995 0.086 Uiso 1 1 calc R U . . .
C9 C 0.7342(3) 0.69519(19) 0.43870(13) 0.0551(7) Uani 1 1 d . . . . .
H9A H 0.7274 0.6830 0.3981 0.083 Uiso 1 1 calc R U . . .
H9B H 0.7053 0.7464 0.4555 0.083 Uiso 1 1 calc R U . . .
H9C H 0.8139 0.7050 0.4513 0.083 Uiso 1 1 calc R U . . .
C10 C 0.6775(4) 0.6402(2) 0.52162(13) 0.0684(9) Uani 1 1 d . . . . .
H10A H 0.6343 0.5926 0.5342 0.103 Uiso 1 1 calc R U . . .
H10B H 0.7577 0.6504 0.5336 0.103 Uiso 1 1 calc R U . . .
H10C H 0.6491 0.6919 0.5378 0.103 Uiso 1 1 calc R U . . .
C11 C 0.8246(3) 0.3553(2) 0.47151(13) 0.0562(8) Uani 1 1 d . . . . .
C12 C 0.7411(6) 0.2658(3) 0.4567(3) 0.1012(18) Uani 0.845(4) 1 d . U P A 1
H12A H 0.6643 0.2731 0.4652 0.152 Uiso 0.845(4) 1 calc R U P A 1
H12B H 0.7422 0.2374 0.4170 0.152 Uiso 0.845(4) 1 calc R U P A 1
H12C H 0.7643 0.2306 0.4787 0.152 Uiso 0.845(4) 1 calc R U P A 1
C13 C 0.9467(5) 0.3464(4) 0.4587(2) 0.0938(17) Uani 0.845(4) 1 d . U P A 1
H13A H 0.9499 0.3210 0.4187 0.141 Uiso 0.845(4) 1 calc R U P A 1
H13B H 0.9980 0.4030 0.4700 0.141 Uiso 0.845(4) 1 calc R U P A 1
H13C H 0.9699 0.3095 0.4794 0.141 Uiso 0.845(4) 1 calc R U P A 1
C14 C 0.8204(6) 0.3954(4) 0.53491(19) 0.0927(17) Uani 0.845(4) 1 d . U P A 1
H14A H 0.7431 0.4012 0.5433 0.139 Uiso 0.845(4) 1 calc R U P A 1
H14B H 0.8437 0.3585 0.5554 0.139 Uiso 0.845(4) 1 calc R U P A 1
H14C H 0.8718 0.4520 0.5461 0.139 Uiso 0.845(4) 1 calc R U P A 1
C12' C 0.930(3) 0.4171(19) 0.5156(14) 0.1012(18) Uani 0.155(4) 1 d . . P A 2
H12D H 0.9064 0.4679 0.5377 0.152 Uiso 0.155(4) 1 calc R U P A 2
H12E H 0.9520 0.3854 0.5403 0.152 Uiso 0.155(4) 1 calc R U P A 2
H12F H 0.9951 0.4346 0.4948 0.152 Uiso 0.155(4) 1 calc R U P A 2
C13' C 0.735(3) 0.332(2) 0.5104(14) 0.0938(17) Uani 0.155(4) 1 d . . P A 2
H13D H 0.7123 0.3837 0.5317 0.141 Uiso 0.155(4) 1 calc R U P A 2
H13E H 0.6695 0.2914 0.4885 0.141 Uiso 0.155(4) 1 calc R U P A 2
H13F H 0.7666 0.3057 0.5360 0.141 Uiso 0.155(4) 1 calc R U P A 2
C14' C 0.863(3) 0.277(2) 0.4377(11) 0.0927(17) Uani 0.155(4) 1 d . . P A 2
H14D H 0.9202 0.2943 0.4131 0.139 Uiso 0.155(4) 1 calc R U P A 2
H14E H 0.8949 0.2506 0.4629 0.139 Uiso 0.155(4) 1 calc R U P A 2
H14F H 0.7978 0.2363 0.4154 0.139 Uiso 0.155(4) 1 calc R U P A 2
C15 C 0.7333(2) 0.39284(16) 0.27942(10) 0.0349(5) Uani 1 1 d . . . . .
H15A H 0.7571 0.3375 0.2693 0.042 Uiso 1 1 calc R U . . .
H15B H 0.7878 0.4337 0.2646 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6184(2) 0.32867(16) 0.19085(10) 0.0368(5) Uani 1 1 d . . . . .
H16A H 0.6410 0.2747 0.1905 0.044 Uiso 1 1 calc R U . . .
H16B H 0.6773 0.3618 0.1730 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5059(2) 0.30679(15) 0.15586(10) 0.0360(5) Uani 1 1 d . . . . .
C18 C 0.4602(2) 0.37408(15) 0.14621(10) 0.0327(5) Uani 1 1 d . . . . .
C19 C 0.3666(2) 0.35575(16) 0.10583(10) 0.0382(5) Uani 1 1 d . . . . .
C20 C 0.3151(2) 0.26782(18) 0.08235(12) 0.0476(6) Uani 1 1 d . . . . .
H20 H 0.2514 0.2542 0.0566 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3524(3) 0.19906(18) 0.09478(12) 0.0525(7) Uani 1 1 d . . . . .
C22 C 0.4512(3) 0.22042(17) 0.13064(11) 0.0462(6) Uani 1 1 d . . . . .
H22 H 0.4815 0.1760 0.1380 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3265(2) 0.42890(17) 0.08744(11) 0.0436(6) Uani 1 1 d . . . . .
C24 C 0.2337(3) 0.3927(2) 0.03777(16) 0.0766(11) Uani 1 1 d . . . . .
H24A H 0.2635 0.3564 0.0061 0.115 Uiso 1 1 calc R U . . .
H24B H 0.1666 0.3587 0.0493 0.115 Uiso 1 1 calc R U . . .
H24C H 0.2130 0.4402 0.0269 0.115 Uiso 1 1 calc R U . . .
C25 C 0.4297(3) 0.4854(2) 0.06783(13) 0.0561(7) Uani 1 1 d . . . . .
H25A H 0.4625 0.4494 0.0372 0.084 Uiso 1 1 calc R U . . .
H25B H 0.4044 0.5298 0.0551 0.084 Uiso 1 1 calc R U . . .
H25C H 0.4869 0.5123 0.0989 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2738(3) 0.4857(2) 0.13625(13) 0.0551(7) Uani 1 1 d . . . . .
H26A H 0.2092 0.4500 0.1484 0.083 Uiso 1 1 calc R U . . .
H26B H 0.3309 0.5126 0.1674 0.083 Uiso 1 1 calc R U . . .
H26C H 0.2484 0.5301 0.1236 0.083 Uiso 1 1 calc R U . . .
C27 C 0.2867(4) 0.1042(2) 0.06980(17) 0.0802(12) Uani 1 1 d . . . . .
C28 C 0.1582(8) 0.1000(5) 0.0920(7) 0.164(4) Uani 0.658(6) 1 d . U P B 1
H28A H 0.1247 0.1421 0.0808 0.246 Uiso 0.658(6) 1 calc R U P B 1
H28B H 0.1112 0.0425 0.0758 0.246 Uiso 0.658(6) 1 calc R U P B 1
H28C H 0.1624 0.1126 0.1327 0.246 Uiso 0.658(6) 1 calc R U P B 1
C29 C 0.2662(13) 0.0833(5) 0.0062(4) 0.135(4) Uani 0.658(6) 1 d . U P B 1
H29A H 0.2407 0.1303 -0.0032 0.202 Uiso 0.658(6) 1 calc R U P B 1
H29B H 0.3367 0.0758 -0.0114 0.202 Uiso 0.658(6) 1 calc R U P B 1
H29C H 0.2080 0.0303 -0.0072 0.202 Uiso 0.658(6) 1 calc R U P B 1
C30 C 0.3257(9) 0.0380(4) 0.0897(5) 0.117(3) Uani 0.658(6) 1 d . U P B 1
H30A H 0.3366 0.0565 0.1304 0.176 Uiso 0.658(6) 1 calc R U P B 1
H30B H 0.2688 -0.0159 0.0780 0.176 Uiso 0.658(6) 1 calc R U P B 1
H30C H 0.3975 0.0296 0.0738 0.176 Uiso 0.658(6) 1 calc R U P B 1
C28' C 0.3816(16) 0.0549(10) 0.0355(12) 0.164(4) Uani 0.342(6) 1 d . . P B 2
H28D H 0.4489 0.0649 0.0604 0.246 Uiso 0.342(6) 1 calc R U P B 2
H28E H 0.3490 -0.0066 0.0222 0.246 Uiso 0.342(6) 1 calc R U P B 2
H28F H 0.4028 0.0775 0.0037 0.246 Uiso 0.342(6) 1 calc R U P B 2
C29' C 0.268(2) 0.0637(11) 0.1162(7) 0.135(4) Uani 0.342(6) 1 d . . P B 2
H29D H 0.3388 0.0785 0.1397 0.202 Uiso 0.342(6) 1 calc R U P B 2
H29E H 0.2088 0.0845 0.1384 0.202 Uiso 0.342(6) 1 calc R U P B 2
H29F H 0.2458 0.0015 0.1010 0.202 Uiso 0.342(6) 1 calc R U P B 2
C30' C 0.1914(19) 0.0881(8) 0.0324(11) 0.117(3) Uani 0.342(6) 1 d . . P B 2
H30D H 0.2117 0.1174 0.0034 0.176 Uiso 0.342(6) 1 calc R U P B 2
H30E H 0.1668 0.0264 0.0151 0.176 Uiso 0.342(6) 1 calc R U P B 2
H30F H 0.1298 0.1095 0.0526 0.176 Uiso 0.342(6) 1 calc R U P B 2
C31 C 0.5220(2) 0.33447(15) 0.28035(10) 0.0361(5) Uani 1 1 d . . . . .
H31A H 0.4484 0.3305 0.2612 0.043 Uiso 1 1 calc R U . . .
H31B H 0.5223 0.3706 0.3190 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5287(3) 0.24322(17) 0.28281(13) 0.0491(7) Uani 1 1 d . . . . .
H32A H 0.5247 0.2050 0.2446 0.059 Uiso 1 1 calc R U . . .
H32B H 0.6017 0.2454 0.3018 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4307(4) 0.2079(2) 0.3144(2) 0.1001(15) Uani 1 1 d . . . . .
H33A H 0.4408 0.2434 0.3536 0.120 Uiso 1 1 calc R U . . .
H33B H 0.3593 0.2141 0.2981 0.120 Uiso 1 1 calc R U . . .
C34 C 0.6916(2) 0.72517(15) 0.27560(10) 0.0353(5) Uani 1 1 d . . . . .
H34A H 0.7277 0.7092 0.3058 0.042 Uiso 1 1 calc R U . . .
H34B H 0.6880 0.7861 0.2897 0.042 Uiso 1 1 calc R U . . .
C35 C 0.76630(19) 0.71551(16) 0.22606(11) 0.0357(5) Uani 1 1 d . . . . .
C36 C 0.8172(2) 0.78729(17) 0.20738(12) 0.0431(6) Uani 1 1 d . . . . .
H36 H 0.8036 0.8419 0.2255 0.052 Uiso 1 1 calc R U . . .
C37 C 0.8877(2) 0.77888(18) 0.16234(13) 0.0466(6) Uani 1 1 d . . . . .
C38 C 0.9058(2) 0.69595(18) 0.13711(12) 0.0451(6) Uani 1 1 d . . . . .
H38 H 0.9533 0.6897 0.1069 0.054 Uiso 1 1 calc R U . . .
C39 C 0.8579(2) 0.62153(17) 0.15394(10) 0.0367(5) Uani 1 1 d . . . . .
C40 C 0.78493(19) 0.63298(15) 0.19951(10) 0.0324(5) Uani 1 1 d . . . . .
C41 C 0.9460(3) 0.8585(2) 0.14228(15) 0.0612(8) Uani 1 1 d . U . . .
C42 C 1.0071(14) 0.8381(9) 0.0895(6) 0.0901(19) Uani 0.378(7) 1 d . U P C 1
H42A H 1.0298 0.8897 0.0768 0.135 Uiso 0.378(7) 1 calc R U P C 1
H42B H 0.9567 0.7934 0.0607 0.135 Uiso 0.378(7) 1 calc R U P C 1
H42C H 1.0745 0.8178 0.0969 0.135 Uiso 0.378(7) 1 calc R U P C 1
C43 C 1.0162(12) 0.9289(9) 0.1903(5) 0.0862(18) Uani 0.378(7) 1 d . U P C 1
H43A H 1.0695 0.9691 0.1752 0.129 Uiso 0.378(7) 1 calc R U P C 1
H43B H 1.0582 0.9032 0.2123 0.129 Uiso 0.378(7) 1 calc R U P C 1
H43C H 0.9657 0.9596 0.2140 0.129 Uiso 0.378(7) 1 calc R U P C 1
C44 C 0.8429(10) 0.9006(8) 0.1254(7) 0.093(2) Uani 0.378(7) 1 d . U P C 1
H44A H 0.8049 0.9230 0.1589 0.139 Uiso 0.378(7) 1 calc R U P C 1
H44B H 0.7881 0.8564 0.0983 0.139 Uiso 0.378(7) 1 calc R U P C 1
H44C H 0.8747 0.9471 0.1091 0.139 Uiso 0.378(7) 1 calc R U P C 1
C42' C 0.8817(8) 0.9279(5) 0.1539(4) 0.0901(19) Uani 0.622(7) 1 d . . P C 2
H42D H 0.9006 0.9635 0.1923 0.135 Uiso 0.622(7) 1 calc R U P C 2
H42E H 0.8003 0.9025 0.1488 0.135 Uiso 0.622(7) 1 calc R U P C 2
H42F H 0.9019 0.9633 0.1283 0.135 Uiso 0.622(7) 1 calc R U P C 2
C43' C 0.9599(8) 0.8297(5) 0.0758(3) 0.0862(18) Uani 0.622(7) 1 d . . P C 2
H43D H 0.9884 0.8806 0.0630 0.129 Uiso 0.622(7) 1 calc R U P C 2
H43E H 0.8863 0.7991 0.0564 0.129 Uiso 0.622(7) 1 calc R U P C 2
H43F H 1.0135 0.7920 0.0679 0.129 Uiso 0.622(7) 1 calc R U P C 2
C44' C 1.0713(6) 0.8890(5) 0.1706(4) 0.093(2) Uani 0.622(7) 1 d . . P C 2
H44D H 1.1154 0.9320 0.1543 0.139 Uiso 0.622(7) 1 calc R U P C 2
H44E H 1.1069 0.8399 0.1643 0.139 Uiso 0.622(7) 1 calc R U P C 2
H44F H 1.0688 0.9140 0.2107 0.139 Uiso 0.622(7) 1 calc R U P C 2
C45 C 0.8809(2) 0.53202(17) 0.12398(11) 0.0423(6) Uani 1 1 d . . . . .
C46 C 0.7674(3) 0.4714(2) 0.09505(13) 0.0558(7) Uani 1 1 d . . . . .
H46A H 0.7810 0.4150 0.0761 0.084 Uiso 1 1 calc R U . . .
H46B H 0.7124 0.4657 0.1231 0.084 Uiso 1 1 calc R U . . .
H46C H 0.7376 0.4956 0.0678 0.084 Uiso 1 1 calc R U . . .
C47 C 0.9322(3) 0.4945(2) 0.16703(13) 0.0526(7) Uani 1 1 d . . . . .
H47A H 0.9464 0.4383 0.1479 0.079 Uiso 1 1 calc R U . . .
H47B H 1.0035 0.5332 0.1844 0.079 Uiso 1 1 calc R U . . .
H47C H 0.8787 0.4884 0.1957 0.079 Uiso 1 1 calc R U . . .
C48 C 0.9678(3) 0.5364(2) 0.07811(14) 0.0634(9) Uani 1 1 d . . . . .
H48A H 0.9794 0.4788 0.0606 0.095 Uiso 1 1 calc R U . . .
H48B H 0.9383 0.5590 0.0499 0.095 Uiso 1 1 calc R U . . .
H48C H 1.0400 0.5740 0.0952 0.095 Uiso 1 1 calc R U . . .
C49 C 0.50528(19) 0.69988(15) 0.31304(10) 0.0328(5) Uani 1 1 d . . . . .
H49A H 0.5118 0.7624 0.3208 0.039 Uiso 1 1 calc R U . . .
H49B H 0.5420 0.6897 0.3454 0.039 Uiso 1 1 calc R U . . .
C50 C 0.37903(19) 0.65629(15) 0.30844(10) 0.0325(5) Uani 1 1 d . . . . .
C51 C 0.2965(2) 0.70659(17) 0.31817(10) 0.0378(5) Uani 1 1 d . . . . .
H51 H 0.3194 0.7666 0.3237 0.045 Uiso 1 1 calc R U . . .
C52 C 0.1807(2) 0.66927(17) 0.31980(10) 0.0377(5) Uani 1 1 d . . . . .
C53 C 0.1512(2) 0.58002(18) 0.31257(10) 0.0393(6) Uani 1 1 d . . . . .
H53 H 0.0740 0.5544 0.3143 0.047 Uiso 1 1 calc R U . . .
C54 C 0.2305(2) 0.52578(16) 0.30279(10) 0.0348(5) Uani 1 1 d . . . . .
C55 C 0.34633(19) 0.56606(15) 0.29922(9) 0.0308(5) Uani 1 1 d . . . . .
C56 C 0.0912(2) 0.7269(2) 0.32959(13) 0.0503(7) Uani 1 1 d . . . . .
C57 C -0.0301(3) 0.6749(3) 0.33460(18) 0.0742(10) Uani 1 1 d . . . . .
H57A H -0.0532 0.6277 0.3007 0.111 Uiso 1 1 calc R U . . .
H57B H -0.0295 0.6518 0.3668 0.111 Uiso 1 1 calc R U . . .
H57C H -0.0836 0.7127 0.3395 0.111 Uiso 1 1 calc R U . . .
C58 C 0.1269(3) 0.8012(3) 0.38333(17) 0.0831(12) Uani 1 1 d . . . . .
H58A H 0.1295 0.7778 0.4153 0.125 Uiso 1 1 calc R U . . .
H58B H 0.2019 0.8351 0.3800 0.125 Uiso 1 1 calc R U . . .
H58C H 0.0718 0.8377 0.3888 0.125 Uiso 1 1 calc R U . . .
C59 C 0.0870(3) 0.7643(3) 0.27878(17) 0.0728(10) Uani 1 1 d . . . . .
H59A H 0.0644 0.7173 0.2447 0.109 Uiso 1 1 calc R U . . .
H59B H 0.0320 0.8008 0.2843 0.109 Uiso 1 1 calc R U . . .
H59C H 0.1620 0.7982 0.2755 0.109 Uiso 1 1 calc R U . . .
C60 C 0.1927(2) 0.42817(17) 0.29980(11) 0.0407(6) Uani 1 1 d . . . . .
C61 C 0.0631(3) 0.4014(2) 0.30847(16) 0.0628(8) Uani 1 1 d . . . . .
H61A H 0.0461 0.4365 0.3444 0.094 Uiso 1 1 calc R U . . .
H61B H 0.0185 0.4102 0.2785 0.094 Uiso 1 1 calc R U . . .
H61C H 0.0437 0.3409 0.3079 0.094 Uiso 1 1 calc R U . . .
C62 C 0.2594(3) 0.41057(19) 0.34789(12) 0.0513(7) Uani 1 1 d . . . . .
H62A H 0.2445 0.4470 0.3838 0.077 Uiso 1 1 calc R U . . .
H62B H 0.2347 0.3503 0.3474 0.077 Uiso 1 1 calc R U . . .
H62C H 0.3406 0.4234 0.3426 0.077 Uiso 1 1 calc R U . . .
C63 C 0.2153(3) 0.37059(19) 0.24209(12) 0.0523(7) Uani 1 1 d . . . . .
H63A H 0.1732 0.3822 0.2124 0.078 Uiso 1 1 calc R U . . .
H63B H 0.2965 0.3833 0.2365 0.078 Uiso 1 1 calc R U . . .
H63C H 0.1905 0.3102 0.2413 0.078 Uiso 1 1 calc R U . . .
C64 C 0.5164(2) 0.68078(16) 0.20974(10) 0.0370(5) Uani 1 1 d . . . . .
H64A H 0.4399 0.6428 0.2021 0.044 Uiso 1 1 calc R U . . .
H64B H 0.5617 0.6611 0.1780 0.044 Uiso 1 1 calc R U . . .
C65 C 0.5054(3) 0.77384(18) 0.21262(13) 0.0547(7) Uani 1 1 d . . . . .
H65A H 0.4281 0.7798 0.2228 0.066 Uiso 1 1 calc R U . . .
H65B H 0.5594 0.8146 0.2425 0.066 Uiso 1 1 calc R U . . .
C66 C 0.5283(3) 0.7983(2) 0.15765(16) 0.0743(10) Uani 1 1 d . . . . .
H66A H 0.5253 0.8592 0.1640 0.089 Uiso 1 1 calc R U . . .
H66B H 0.6061 0.7930 0.1480 0.089 Uiso 1 1 calc R U . . .
C67 C 0.3725(7) 0.0561(3) 0.2663(3) 0.126(2) Uani 0.782(11) 1 d G U P D 1
H67A H 0.4292 0.0538 0.2378 0.151 Uiso 0.782(11) 1 calc R U P D 1
H67B H 0.3071 0.0731 0.2519 0.151 Uiso 0.782(11) 1 calc R U P D 1
C68 C 0.4934(8) 0.0979(3) 0.3464(3) 0.138(3) Uani 0.782(11) 1 d G U P D 1
H68A H 0.5084 0.1426 0.3825 0.165 Uiso 0.782(11) 1 calc R U P D 1
H68B H 0.5658 0.0980 0.3283 0.165 Uiso 0.782(11) 1 calc R U P D 1
C70 C 0.3330(8) -0.0333(4) 0.2744(3) 0.147(3) Uani 0.782(11) 1 d G U P D 1
H70A H 0.2547 -0.0389 0.2865 0.177 Uiso 0.782(11) 1 calc R U P D 1
H70B H 0.3303 -0.0759 0.2379 0.177 Uiso 0.782(11) 1 calc R U P D 1
C71 C 0.4491(8) 0.0095(5) 0.3572(4) 0.162(3) Uani 0.782(11) 1 d G U P D 1
H71A H 0.5136 -0.0089 0.3712 0.194 Uiso 0.782(11) 1 calc R U P D 1
H71B H 0.3950 0.0158 0.3868 0.194 Uiso 0.782(11) 1 calc R U P D 1
C67' C 0.3304(6) 0.0434(5) 0.2799(3) 0.126(2) Uani 0.218(11) 1 d G . P D 2
H67C H 0.3021 0.0594 0.2478 0.151 Uiso 0.218(11) 1 calc R U P D 2
H67D H 0.2659 0.0315 0.3029 0.151 Uiso 0.218(11) 1 calc R U P D 2
C68' C 0.4540(7) 0.0819(5) 0.3587(2) 0.138(3) Uani 0.218(11) 1 d G . P D 2
H68C H 0.3870 0.0640 0.3787 0.165 Uiso 0.218(11) 1 calc R U P D 2
H68D H 0.5092 0.1272 0.3857 0.165 Uiso 0.218(11) 1 calc R U P D 2
C70' C 0.3758(8) -0.0369(4) 0.2588(3) 0.147(3) Uani 0.218(11) 1 d G . P D 2
H70C H 0.3190 -0.0841 0.2340 0.177 Uiso 0.218(11) 1 calc R U P D 2
H70D H 0.4461 -0.0261 0.2394 0.177 Uiso 0.218(11) 1 calc R U P D 2
C71' C 0.5075(8) 0.0053(4) 0.3349(4) 0.162(3) Uani 0.218(11) 1 d G . P D 2
H71C H 0.5608 0.0142 0.3061 0.194 Uiso 0.218(11) 1 calc R U P D 2
H71D H 0.5441 -0.0126 0.3641 0.194 Uiso 0.218(11) 1 calc R U P D 2
C72 C 0.3328(4) 0.7566(3) 0.11473(18) 0.0871(11) Uani 1 1 d . U . . .
H72A H 0.3319 0.8181 0.1233 0.105 Uiso 1 1 calc R U . . .
H72B H 0.3014 0.7352 0.1461 0.105 Uiso 1 1 calc R U . . .
C73 C 0.2572(4) 0.7069(4) 0.0604(2) 0.1017(15) Uani 1 1 d . . . . .
H73A H 0.2513 0.6447 0.0541 0.122 Uiso 1 1 calc R U . . .
H73B H 0.1801 0.7179 0.0648 0.122 Uiso 1 1 calc R U . . .
C74 C 0.4147(4) 0.7184(3) 0.00799(19) 0.0956(13) Uani 1 1 d . . . . .
H74A H 0.4465 0.7356 -0.0247 0.115 Uiso 1 1 calc R U . . .
H74B H 0.4117 0.6565 0.0014 0.115 Uiso 1 1 calc R U . . .
C75 C 0.4908(4) 0.7670(3) 0.05837(19) 0.0942(13) Uani 1 1 d . . . . .
H75A H 0.5667 0.7541 0.0529 0.113 Uiso 1 1 calc R U . . .
H75B H 0.4989 0.8291 0.0631 0.113 Uiso 1 1 calc R U . . .
C76 C 0.8367(5) 0.1804(4) 0.1218(3) 0.212(5) Uani 0.804(9) 1 d G U P E 1
C77 C 0.8915(6) 0.2037(4) 0.1749(3) 0.213(5) Uani 0.804(9) 1 d G U P E 1
H77 H 0.9619 0.2440 0.1826 0.255 Uiso 0.804(9) 1 calc R U P E 1
C78 C 0.8444(7) 0.1687(5) 0.2165(3) 0.217(5) Uani 0.804(9) 1 d G U P E 1
H78 H 0.8818 0.1848 0.2525 0.260 Uiso 0.804(9) 1 calc R U P E 1
C79 C 0.7409(7) 0.1094(5) 0.2042(4) 0.215(5) Uani 0.804(9) 1 d G U P E 1
H79 H 0.7078 0.0850 0.2322 0.258 Uiso 0.804(9) 1 calc R U P E 1
C80 C 0.6851(6) 0.0853(4) 0.1512(4) 0.209(5) Uani 0.804(9) 1 d G U P E 1
H80 H 0.6151 0.0445 0.1433 0.251 Uiso 0.804(9) 1 calc R U P E 1
C81 C 0.7328(6) 0.1217(4) 0.1103(3) 0.212(5) Uani 0.804(9) 1 d G U P E 1
H81 H 0.6946 0.1065 0.0746 0.255 Uiso 0.804(9) 1 calc R U P E 1
C82 C 0.8900(9) 0.2185(6) 0.0767(4) 0.260(6) Uani 0.804(9) 1 d G U P E 1
H82A H 0.9622 0.2582 0.0916 0.390 Uiso 0.804(9) 1 calc R U P E 1
H82B H 0.9032 0.1725 0.0452 0.390 Uiso 0.804(9) 1 calc R U P E 1
H82C H 0.8389 0.2493 0.0641 0.390 Uiso 0.804(9) 1 calc R U P E 1
C76' C 0.7388(5) 0.1157(3) 0.1551(3) 0.212(5) Uani 0.196(9) 1 d G . P E 2
C77' C 0.7081(6) 0.1274(5) 0.1044(3) 0.213(5) Uani 0.196(9) 1 d G . P E 2
H77' H 0.6360 0.0989 0.0860 0.255 Uiso 0.196(9) 1 calc R U P E 2
C78' C 0.7836(8) 0.1811(6) 0.0807(3) 0.217(5) Uani 0.196(9) 1 d G . P E 2
H78' H 0.7631 0.1890 0.0460 0.260 Uiso 0.196(9) 1 calc R U P E 2
C79' C 0.8892(7) 0.2236(5) 0.1076(4) 0.215(5) Uani 0.196(9) 1 d G . P E 2
H79' H 0.9396 0.2613 0.0916 0.258 Uiso 0.196(9) 1 calc R U P E 2
C80' C 0.9210(6) 0.2109(4) 0.1578(4) 0.209(5) Uani 0.196(9) 1 d G . P E 2
H80' H 0.9941 0.2379 0.1754 0.251 Uiso 0.196(9) 1 calc R U P E 2
C81' C 0.8444(5) 0.1584(4) 0.1818(3) 0.212(5) Uani 0.196(9) 1 d G . P E 2
H81' H 0.8643 0.1515 0.2169 0.255 Uiso 0.196(9) 1 calc R U P E 2
C82' C 0.6573(7) 0.0570(5) 0.1813(5) 0.260(6) Uani 0.196(9) 1 d G . P E 2
H82D H 0.5875 0.0323 0.1572 0.390 Uiso 0.196(9) 1 calc R U P E 2
H82E H 0.6921 0.0109 0.1859 0.390 Uiso 0.196(9) 1 calc R U P E 2
H82F H 0.6395 0.0898 0.2178 0.390 Uiso 0.196(9) 1 calc R U P E 2


_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
Zr1 O4 2.0118(15) . ?
Zr1 O3 2.0136(15) . ?
Zr1 O2 2.0176(16) . ?
Zr1 O1 2.0230(16) . ?
Zr1 N1 2.4005(18) . ?
Zr1 N2 2.4181(18) . ?
O1 C1 1.352(3) . ?
O2 C18 1.350(3) . ?
O3 C40 1.348(3) . ?
O4 C55 1.353(3) . ?
O5 C70 1.322(7) . ?
O5 C71 1.344(8) . ?
O5 C70' 1.412(8) . ?
O5 C71' 1.463(9) . ?
O6 C74 1.389(5) . ?
O6 C73 1.410(6) . ?
N1 C31 1.490(3) . ?
N1 C16 1.500(3) . ?
N1 C15 1.506(3) . ?
N2 C49 1.493(3) . ?
N2 C64 1.495(3) . ?
N2 C34 1.500(3) . ?
N3 C68 1.320(7) . ?
N3 C67 1.339(6) . ?
N3 C68' 1.456(7) . ?
N3 C33 1.457(5) . ?
N3 C67' 1.470(7) . ?
N4 C72 1.421(5) . ?
N4 C75 1.437(5) . ?
N4 C66 1.462(5) . ?
C1 C6 1.396(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.397(4) . ?
C2 C7 1.535(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(4) . ?
C4 C11 1.544(4) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9300 . ?
C6 C15 1.501(3) . ?
C7 C9 1.533(4) . ?
C7 C10 1.535(4) . ?
C7 C8 1.538(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C14' 1.48(3) . ?
C11 C13' 1.49(3) . ?
C11 C13 1.514(6) . ?
C11 C14 1.520(5) . ?
C11 C12 1.530(6) . ?
C11 C12' 1.62(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.504(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.388(4) . ?
C17 C18 1.392(3) . ?
C18 C19 1.410(3) . ?
C19 C20 1.393(4) . ?
C19 C23 1.540(4) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(4) . ?
C21 C27 1.532(4) . ?
C22 H22 0.9300 . ?
C23 C26 1.529(4) . ?
C23 C25 1.531(4) . ?
C23 C24 1.538(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C30' 1.386(17) . ?
C27 C30 1.450(8) . ?
C27 C29' 1.453(18) . ?
C27 C29 1.508(9) . ?
C27 C28 1.616(10) . ?
C27 C28' 1.63(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C31 C32 1.522(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.500(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.501(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.390(3) . ?
C35 C40 1.392(3) . ?
C36 C37 1.384(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.389(4) . ?
C37 C41 1.538(4) . ?
C38 C39 1.393(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.414(3) . ?
C39 C45 1.529(4) . ?
C41 C42' 1.461(8) . ?
C41 C42 1.480(14) . ?
C41 C43 1.501(13) . ?
C41 C44' 1.559(7) . ?
C41 C43' 1.588(9) . ?
C41 C44 1.623(13) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C43' H43D 0.9600 . ?
C43' H43E 0.9600 . ?
C43' H43F 0.9600 . ?
C44' H44D 0.9600 . ?
C44' H44E 0.9600 . ?
C44' H44F 0.9600 . ?
C45 C46 1.531(4) . ?
C45 C47 1.532(4) . ?
C45 C48 1.535(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.506(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.387(3) . ?
C50 C55 1.394(3) . ?
C51 C52 1.386(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(4) . ?
C52 C56 1.539(3) . ?
C53 C54 1.401(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.407(3) . ?
C54 C60 1.539(3) . ?
C56 C58 1.517(5) . ?
C56 C59 1.529(4) . ?
C56 C57 1.531(4) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C63 1.533(4) . ?
C60 C62 1.535(4) . ?
C60 C61 1.541(4) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.532(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.513(5) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C70 1.499(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C71 1.517(4) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C67' C70' 1.485(4) . ?
C67' H67C 0.9700 . ?
C67' H67D 0.9700 . ?
C68' C71' 1.500(4) . ?
C68' H68C 0.9700 . ?
C68' H68D 0.9700 . ?
C70' H70C 0.9700 . ?
C70' H70D 0.9700 . ?
C71' H71C 0.9700 . ?
C71' H71D 0.9700 . ?
C72 C73 1.527(6) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.458(6) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C81 1.367(3) . ?
C76 C77 1.370(3) . ?
C76 C82 1.490(4) . ?
C77 C78 1.365(3) . ?
C77 H77 0.9300 . ?
C78 C79 1.368(3) . ?
C78 H78 0.9300 . ?
C79 C80 1.372(3) . ?
C79 H79 0.9300 . ?
C80 C81 1.362(3) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C76' C81' 1.364(3) . ?
C76' C77' 1.365(3) . ?
C76' C82' 1.486(4) . ?
C77' C78' 1.359(3) . ?
C77' H77' 0.9300 . ?
C78' C79' 1.364(3) . ?
C78' H78' 0.9300 . ?
C79' C80' 1.364(3) . ?
C79' H79' 0.9300 . ?
C80' C81' 1.361(3) . ?
C80' H80' 0.9300 . ?
C81' H81' 0.9300 . ?
C82' H82D 0.9600 . ?
C82' H82E 0.9600 . ?
C82' H82F 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
O4 Zr1 O3 158.99(6) . . ?
O4 Zr1 O2 91.17(7) . . ?
O3 Zr1 O2 90.06(7) . . ?
O4 Zr1 O1 90.84(7) . . ?
O3 Zr1 O1 95.56(7) . . ?
O2 Zr1 O1 158.72(7) . . ?
O4 Zr1 N1 102.42(6) . . ?
O3 Zr1 N1 98.48(6) . . ?
O2 Zr1 N1 80.72(6) . . ?
O1 Zr1 N1 78.16(6) . . ?
O4 Zr1 N2 80.32(6) . . ?
O3 Zr1 N2 78.97(6) . . ?
O2 Zr1 N2 103.12(6) . . ?
O1 Zr1 N2 98.09(6) . . ?
N1 Zr1 N2 175.32(6) . . ?
C1 O1 Zr1 143.43(15) . . ?
C18 O2 Zr1 140.52(14) . . ?
C40 O3 Zr1 142.89(14) . . ?
C55 O4 Zr1 143.08(14) . . ?
C70 O5 C71 119.5(6) . . ?
C70' O5 C71' 105.2(8) . . ?
C74 O6 C73 108.9(3) . . ?
C31 N1 C16 111.18(18) . . ?
C31 N1 C15 112.45(18) . . ?
C16 N1 C15 106.54(17) . . ?
C31 N1 Zr1 109.81(13) . . ?
C16 N1 Zr1 109.75(13) . . ?
C15 N1 Zr1 106.97(13) . . ?
C49 N2 C64 111.66(17) . . ?
C49 N2 C34 106.38(17) . . ?
C64 N2 C34 111.72(18) . . ?
C49 N2 Zr1 107.71(13) . . ?
C64 N2 Zr1 113.12(13) . . ?
C34 N2 Zr1 105.84(13) . . ?
C68 N3 C67 118.3(5) . . ?
C68 N3 C33 118.2(5) . . ?
C67 N3 C33 117.1(5) . . ?
C68' N3 C33 128.5(5) . . ?
C68' N3 C67' 102.3(6) . . ?
C33 N3 C67' 125.1(5) . . ?
C72 N4 C75 109.9(3) . . ?
C72 N4 C66 114.3(3) . . ?
C75 N4 C66 109.3(3) . . ?
O1 C1 C6 117.4(2) . . ?
O1 C1 C2 122.7(2) . . ?
C6 C1 C2 119.8(2) . . ?
C3 C2 C1 116.9(2) . . ?
C3 C2 C7 121.5(2) . . ?
C1 C2 C7 121.6(2) . . ?
C4 C3 C2 124.2(2) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C5 C4 C3 117.0(2) . . ?
C5 C4 C11 120.4(2) . . ?
C3 C4 C11 122.6(2) . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 C15 120.4(2) . . ?
C1 C6 C15 119.2(2) . . ?
C9 C7 C10 107.4(2) . . ?
C9 C7 C2 109.6(2) . . ?
C10 C7 C2 112.7(2) . . ?
C9 C7 C8 110.7(2) . . ?
C10 C7 C8 107.3(2) . . ?
C2 C7 C8 109.3(2) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14' C11 C13' 111.4(19) . . ?
C13 C11 C14 109.1(4) . . ?
C13 C11 C12 111.0(4) . . ?
C14 C11 C12 106.7(4) . . ?
C14' C11 C4 113.8(9) . . ?
C13' C11 C4 111.3(9) . . ?
C13 C11 C4 109.5(3) . . ?
C14 C11 C4 112.8(3) . . ?
C12 C11 C4 107.7(3) . . ?
C14' C11 C12' 108.8(19) . . ?
C13' C11 C12' 102.2(19) . . ?
C4 C11 C12' 108.8(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12' H12D 109.5 . . ?
C11 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11 C13' H13D 109.5 . . ?
C11 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11 C14' H14D 109.5 . . ?
C11 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C11 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C6 C15 N1 113.92(19) . . ?
C6 C15 H15A 108.8 . . ?
N1 C15 H15A 108.8 . . ?
C6 C15 H15B 108.8 . . ?
N1 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N1 C16 C17 114.60(19) . . ?
N1 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
N1 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C22 C17 C18 120.0(2) . . ?
C22 C17 C16 120.6(2) . . ?
C18 C17 C16 119.4(2) . . ?
O2 C18 C17 117.0(2) . . ?
O2 C18 C19 122.5(2) . . ?
C17 C18 C19 120.5(2) . . ?
C20 C19 C18 116.3(2) . . ?
C20 C19 C23 122.1(2) . . ?
C18 C19 C23 121.7(2) . . ?
C21 C20 C19 124.4(3) . . ?
C21 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
C22 C21 C20 116.9(2) . . ?
C22 C21 C27 121.9(3) . . ?
C20 C21 C27 121.2(3) . . ?
C21 C22 C17 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C26 C23 C25 109.8(2) . . ?
C26 C23 C24 106.8(3) . . ?
C25 C23 C24 107.6(3) . . ?
C26 C23 C19 111.0(2) . . ?
C25 C23 C19 109.3(2) . . ?
C24 C23 C19 112.2(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30' C27 C29' 115.5(13) . . ?
C30 C27 C29 115.0(6) . . ?
C30' C27 C21 118.3(6) . . ?
C30 C27 C21 117.0(4) . . ?
C29' C27 C21 107.8(6) . . ?
C29 C27 C21 111.0(4) . . ?
C30 C27 C28 103.2(7) . . ?
C29 C27 C28 103.3(7) . . ?
C21 C27 C28 105.6(4) . . ?
C30' C27 C28' 107.5(13) . . ?
C29' C27 C28' 101.2(14) . . ?
C21 C27 C28' 104.7(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
N1 C31 C32 116.6(2) . . ?
N1 C31 H31A 108.1 . . ?
C32 C31 H31A 108.1 . . ?
N1 C31 H31B 108.1 . . ?
C32 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C33 C32 C31 109.7(3) . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
N3 C33 C32 115.2(4) . . ?
N3 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
N3 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
N2 C34 C35 114.30(19) . . ?
N2 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
N2 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C40 120.5(2) . . ?
C36 C35 C34 121.0(2) . . ?
C40 C35 C34 118.5(2) . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 117.1(2) . . ?
C36 C37 C41 121.3(3) . . ?
C38 C37 C41 121.7(2) . . ?
C37 C38 C39 124.6(2) . . ?
C37 C38 H38 117.7 . . ?
C39 C38 H38 117.7 . . ?
C38 C39 C40 116.3(2) . . ?
C38 C39 C45 121.9(2) . . ?
C40 C39 C45 121.8(2) . . ?
O3 C40 C35 117.0(2) . . ?
O3 C40 C39 122.7(2) . . ?
C35 C40 C39 120.3(2) . . ?
C42 C41 C43 114.1(8) . . ?
C42' C41 C37 113.3(4) . . ?
C42 C41 C37 115.1(6) . . ?
C43 C41 C37 111.1(5) . . ?
C42' C41 C44' 113.2(5) . . ?
C37 C41 C44' 106.4(3) . . ?
C42' C41 C43' 108.0(5) . . ?
C37 C41 C43' 110.1(4) . . ?
C44' C41 C43' 105.6(5) . . ?
C42 C41 C44 104.0(8) . . ?
C43 C41 C44 104.7(8) . . ?
C37 C41 C44 106.6(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C42' H42D 109.5 . . ?
C41 C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C41 C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C41 C43' H43D 109.5 . . ?
C41 C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C41 C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C41 C44' H44D 109.5 . . ?
C41 C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C41 C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C39 C45 C46 108.9(2) . . ?
C39 C45 C47 109.9(2) . . ?
C46 C45 C47 110.9(2) . . ?
C39 C45 C48 112.5(2) . . ?
C46 C45 C48 107.8(2) . . ?
C47 C45 C48 106.9(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C49 C50 115.93(19) . . ?
N2 C49 H49A 108.3 . . ?
C50 C49 H49A 108.3 . . ?
N2 C49 H49B 108.3 . . ?
C50 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C51 C50 C55 120.2(2) . . ?
C51 C50 C49 119.9(2) . . ?
C55 C50 C49 119.6(2) . . ?
C52 C51 C50 121.4(2) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C53 C52 C51 117.2(2) . . ?
C53 C52 C56 122.8(2) . . ?
C51 C52 C56 120.0(2) . . ?
C52 C53 C54 124.1(2) . . ?
C52 C53 H53 117.9 . . ?
C54 C53 H53 117.9 . . ?
C53 C54 C55 116.6(2) . . ?
C53 C54 C60 121.1(2) . . ?
C55 C54 C60 122.2(2) . . ?
O4 C55 C50 117.1(2) . . ?
O4 C55 C54 122.5(2) . . ?
C50 C55 C54 120.4(2) . . ?
C58 C56 C59 109.4(3) . . ?
C58 C56 C57 109.1(3) . . ?
C59 C56 C57 108.3(3) . . ?
C58 C56 C52 109.8(2) . . ?
C59 C56 C52 108.2(2) . . ?
C57 C56 C52 112.1(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C63 C60 C62 110.3(2) . . ?
C63 C60 C54 111.2(2) . . ?
C62 C60 C54 108.6(2) . . ?
C63 C60 C61 107.5(2) . . ?
C62 C60 C61 107.2(2) . . ?
C54 C60 C61 112.0(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N2 C64 C65 114.9(2) . . ?
N2 C64 H64A 108.5 . . ?
C65 C64 H64A 108.5 . . ?
N2 C64 H64B 108.5 . . ?
C65 C64 H64B 108.5 . . ?
H64A C64 H64B 107.5 . . ?
C66 C65 C64 113.8(3) . . ?
C66 C65 H65A 108.8 . . ?
C64 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
C64 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
N4 C66 C65 115.4(3) . . ?
N4 C66 H66A 108.4 . . ?
C65 C66 H66A 108.4 . . ?
N4 C66 H66B 108.4 . . ?
C65 C66 H66B 108.4 . . ?
H66A C66 H66B 107.5 . . ?
N3 C67 C70 113.4(4) . . ?
N3 C67 H67A 108.9 . . ?
C70 C67 H67A 108.9 . . ?
N3 C67 H67B 108.9 . . ?
C70 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
N3 C68 C71 112.1(5) . . ?
N3 C68 H68A 109.2 . . ?
C71 C68 H68A 109.2 . . ?
N3 C68 H68B 109.2 . . ?
C71 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
O5 C70 C67 116.0(4) . . ?
O5 C70 H70A 108.3 . . ?
C67 C70 H70A 108.3 . . ?
O5 C70 H70B 108.3 . . ?
C67 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
O5 C71 C68 114.3(4) . . ?
O5 C71 H71A 108.7 . . ?
C68 C71 H71A 108.7 . . ?
O5 C71 H71B 108.7 . . ?
C68 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
N3 C67' C70' 112.0(4) . . ?
N3 C67' H67C 109.2 . . ?
C70' C67' H67C 109.2 . . ?
N3 C67' H67D 109.2 . . ?
C70' C67' H67D 109.2 . . ?
H67C C67' H67D 107.9 . . ?
N3 C68' C71' 111.4(4) . . ?
N3 C68' H68C 109.3 . . ?
C71' C68' H68C 109.3 . . ?
N3 C68' H68D 109.3 . . ?
C71' C68' H68D 109.3 . . ?
H68C C68' H68D 108.0 . . ?
O5 C70' C67' 98.9(5) . . ?
O5 C70' H70C 112.0 . . ?
C67' C70' H70C 112.0 . . ?
O5 C70' H70D 112.0 . . ?
C67' C70' H70D 112.0 . . ?
H70C C70' H70D 109.7 . . ?
O5 C71' C68' 93.4(5) . . ?
O5 C71' H71C 113.0 . . ?
C68' C71' H71C 113.0 . . ?
O5 C71' H71D 113.0 . . ?
C68' C71' H71D 113.0 . . ?
H71C C71' H71D 110.4 . . ?
N4 C72 C73 111.3(3) . . ?
N4 C72 H72A 109.4 . . ?
C73 C72 H72A 109.4 . . ?
N4 C72 H72B 109.4 . . ?
C73 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
O6 C73 C72 111.3(4) . . ?
O6 C73 H73A 109.4 . . ?
C72 C73 H73A 109.4 . . ?
O6 C73 H73B 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
O6 C74 C75 112.5(4) . . ?
O6 C74 H74A 109.1 . . ?
C75 C74 H74A 109.1 . . ?
O6 C74 H74B 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
N4 C75 C74 112.5(4) . . ?
N4 C75 H75A 109.1 . . ?
C74 C75 H75A 109.1 . . ?
N4 C75 H75B 109.1 . . ?
C74 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C81 C76 C77 119.8 . . ?
C81 C76 C82 120.0 . . ?
C77 C76 C82 120.3 . . ?
C78 C77 C76 120.9 . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C77 C78 C79 118.6 . . ?
C77 C78 H78 120.7 . . ?
C79 C78 H78 120.7 . . ?
C78 C79 C80 121.0 . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C81 C80 C79 119.6 . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C80 C81 C76 120.1 . . ?
C80 C81 H81 120.0 . . ?
C76 C81 H81 120.0 . . ?
C76 C82 H82A 109.5 . . ?
C76 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C76 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81' C76' C77' 119.7 . . ?
C81' C76' C82' 120.1 . . ?
C77' C76' C82' 120.2 . . ?
C78' C77' C76' 119.6 . . ?
C78' C77' H77' 120.2 . . ?
C76' C77' H77' 120.2 . . ?
C77' C78' C79' 120.4 . . ?
C77' C78' H78' 119.8 . . ?
C79' C78' H78' 119.8 . . ?
C80' C79' C78' 120.2 . . ?
C80' C79' H79' 119.9 . . ?
C78' C79' H79' 119.9 . . ?
C81' C80' C79' 119.2 . . ?
C81' C80' H80' 120.4 . . ?
C79' C80' H80' 120.4 . . ?
C80' C81' C76' 120.8 . . ?
C80' C81' H81' 119.6 . . ?
C76' C81' H81' 119.6 . . ?
C76' C82' H82D 109.5 . . ?
C76' C82' H82E 109.5 . . ?
H82D C82' H82E 109.5 . . ?
C76' C82' H82F 109.5 . . ?
H82D C82' H82F 109.5 . . ?
H82E C82' H82F 109.5 . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.055

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.032 0.000 0.500 685 28 ' '
2 0.351 0.358 0.914 10 0 ' '
3 0.649 0.642 0.086 10 0 ' '
_platon_squeeze_details          
;
;


