# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_CPOC-F301
_database_code_depnum_ccdc_archive 'CCDC 2498812'
loop_
_audit_author_name
_audit_author_address
'Kongzhao Su'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-10-29 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C360 H452 N24 O48'
_chemical_formula_weight         5883.43

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

_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'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'

_cell_length_a                   32.1810(5)
_cell_length_b                   32.1810(5)
_cell_length_c                   37.8481(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     39196.1(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14308
_cell_measurement_theta_min      2.3520
_cell_measurement_theta_max      62.4540

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.499
_exptl_crystal_F_000             6328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.262
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.68967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            99048
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.941
_diffrn_reflns_theta_max         68.777
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             34253
_reflns_number_gt                15668
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34253
_refine_ls_number_parameters     983
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0902
_refine_ls_wR_factor_ref         0.3202
_refine_ls_wR_factor_gt          0.2777
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.968
_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
O59 O 0.62135(5) 0.67075(6) 0.40430(5) 0.0530(5) Uani 1 1 d . . . . .
O60 O 0.75038(6) 0.60022(6) 0.40780(5) 0.0572(5) Uani 1 1 d . . . . .
H60A H 0.775537 0.595038 0.399839 0.069 Uiso 1 1 d R U . . .
O62 O 0.43932(7) 0.55340(7) 0.60959(7) 0.0800(7) Uani 1 1 d . . . . .
H62A H 0.417470 0.561104 0.621929 0.096 Uiso 1 1 d R U . . .
O61 O 0.54524(7) 0.45768(8) 0.57892(6) 0.0845(7) Uani 1 1 d . . . . .
C48 C 0.67179(7) 0.68668(7) 0.36033(6) 0.0378(6) Uani 1 1 d . . . . .
O35 O 0.41436(9) 0.58077(6) 0.67003(7) 0.0878(8) Uani 1 1 d . . . . .
N46 N 0.63496(8) 0.61092(8) 0.44615(7) 0.0619(7) Uani 1 1 d . . . . .
H46 H 0.619076 0.631490 0.438910 0.074 Uiso 1 1 calc R U . . .
O101 O 0.62774(7) 0.39552(9) 0.73816(7) 0.0889(8) Uani 1 1 d . . . . .
C53 C 0.71073(7) 0.67913(7) 0.34751(7) 0.0370(6) Uani 1 1 d . . . . .
H53 H 0.719473 0.694831 0.327595 0.044 Uiso 1 1 calc R U . . .
O88 O 0.49081(8) 0.51270(8) 0.82785(7) 0.0896(8) Uani 1 1 d . . . . .
C52 C 0.73873(7) 0.65025(7) 0.36127(7) 0.0391(6) Uani 1 1 d . . . . .
C54 C 0.78096(7) 0.64260(7) 0.34425(7) 0.0402(6) Uani 1 1 d . . . . .
H54 H 0.789402 0.613708 0.350836 0.048 Uiso 1 1 calc R U . . .
C55 C 0.77988(8) 0.64421(8) 0.30420(7) 0.0417(6) Uani 1 1 d . . . . .
H55A H 0.771390 0.672546 0.297009 0.050 Uiso 1 1 calc R U . . .
H55B H 0.758114 0.624802 0.295874 0.050 Uiso 1 1 calc R U . . .
C49 C 0.65800(8) 0.66413(8) 0.39020(7) 0.0441(6) Uani 1 1 d . . . . .
C51 C 0.72611(8) 0.62833(8) 0.39088(7) 0.0452(6) Uani 1 1 d . . . . .
O87 O 0.59927(7) 0.41932(9) 0.79852(7) 0.0943(8) Uani 1 1 d . . . . .
H87A H 0.609088 0.397503 0.787248 0.113 Uiso 1 1 d R U . . .
O36 O 0.44316(9) 0.56119(7) 0.79164(7) 0.0973(9) Uani 1 1 d . . . . .
H36A H 0.446548 0.545541 0.810494 0.117 Uiso 1 1 d R U . . .
O83 O 0.68979(9) 0.61371(8) 1.00596(7) 0.0925(8) Uani 1 1 d . . . . .
C50 C 0.68538(8) 0.63389(8) 0.40468(7) 0.0471(6) Uani 1 1 d . . . . .
O82 O 0.60075(8) 0.73052(9) 1.00446(7) 0.0949(8) Uani 1 1 d . . . . .
H82A H 0.592448 0.754936 1.012183 0.114 Uiso 1 1 d R U . . .
O100 O 0.60128(7) 0.41796(11) 0.61628(8) 0.1099(10) Uani 1 1 d . . . . .
H10A H 0.585056 0.418220 0.597559 0.132 Uiso 1 1 d R U . . .
N39 N 0.53914(9) 0.52928(10) 0.55019(8) 0.0853(9) Uani 1 1 d . . . . .
H39 H 0.552349 0.505503 0.552620 0.102 Uiso 1 1 calc R U . . .
C10 C 0.39936(9) 0.49556(9) 0.65686(9) 0.0597(8) Uani 1 1 d . . . . .
H10 H 0.385224 0.518922 0.644255 0.072 Uiso 1 1 calc R U . . .
C93 C 0.36792(9) 0.46000(9) 0.65888(9) 0.0590(8) Uani 1 1 d . . . . .
H93A H 0.380709 0.436247 0.671454 0.071 Uiso 1 1 calc R U . . .
H93B H 0.361056 0.450737 0.634626 0.071 Uiso 1 1 calc R U . . .
C89 C 0.39827(9) 0.43635(9) 0.78631(9) 0.0595(8) Uani 1 1 d . . . . .
H89A H 0.402007 0.420030 0.764371 0.071 Uiso 1 1 calc R U . . .
H89B H 0.403625 0.417526 0.806491 0.071 Uiso 1 1 calc R U . . .
C30 C 0.49059(9) 0.42169(9) 0.77248(8) 0.0581(8) Uani 1 1 d . . . . .
H30 H 0.471781 0.406676 0.757943 0.070 Uiso 1 1 calc R U . . .
C37 C 0.45777(9) 0.44649(9) 0.63746(8) 0.0542(7) Uani 1 1 d . . . . .
H37 H 0.446098 0.426402 0.652955 0.065 Uiso 1 1 calc R U . . .
C11 C 0.43801(9) 0.48443(9) 0.63493(8) 0.0537(7) Uani 1 1 d . . . . .
C15 C 0.49289(9) 0.43564(10) 0.61933(8) 0.0581(8) Uani 1 1 d . . . . .
C56 C 0.82025(9) 0.63361(9) 0.28527(8) 0.0560(7) Uani 1 1 d . . . . .
H56 H 0.839878 0.657278 0.289081 0.067 Uiso 1 1 calc R U . . .
C9 C 0.41165(9) 0.51199(8) 0.69284(8) 0.0554(8) Uani 1 1 d . . . . .
C47 C 0.67140(9) 0.60757(9) 0.43269(8) 0.0560(7) Uani 1 1 d . . . . .
H47 H 0.689688 0.586923 0.441627 0.067 Uiso 1 1 calc R U . . .
C24 C 0.53389(9) 0.38323(9) 0.68757(8) 0.0549(7) Uani 1 1 d . . . . .
H24 H 0.505660 0.375730 0.691223 0.066 Uiso 1 1 calc R U . . .
C33 C 0.41681(9) 0.48715(8) 0.72184(8) 0.0527(7) Uani 1 1 d . . . . .
H33 H 0.413354 0.458077 0.718635 0.063 Uiso 1 1 calc R U . . .
C14 C 0.51084(10) 0.46560(11) 0.59608(9) 0.0676(9) Uani 1 1 d . . . . .
C31 C 0.53123(9) 0.40739(10) 0.77431(8) 0.0595(8) Uani 1 1 d . . . . .
C40 C 0.61832(10) 0.58273(11) 0.47269(8) 0.0676(9) Uani 1 1 d . . . . .
H40 H 0.636506 0.557623 0.474497 0.081 Uiso 1 1 calc R U . . .
C28 C 0.43070(10) 0.47119(9) 0.78691(8) 0.0597(8) Uani 1 1 d . . . . .
H28 H 0.424980 0.487901 0.808647 0.072 Uiso 1 1 calc R U . . .
C32 C 0.54595(9) 0.36965(9) 0.75312(9) 0.0611(8) Uani 1 1 d . . . . .
H32 H 0.571582 0.359452 0.765280 0.073 Uiso 1 1 calc R U . . .
C90 C 0.35368(10) 0.45079(11) 0.78817(10) 0.0715(9) Uani 1 1 d . . . . .
H90 H 0.349020 0.470713 0.768287 0.086 Uiso 1 1 calc R U . . .
C12 C 0.45490(10) 0.51405(10) 0.61292(9) 0.0640(8) Uani 1 1 d . . . . .
C25 C 0.55944(9) 0.38214(10) 0.71631(9) 0.0609(8) Uani 1 1 d . . . . .
C17 C 0.54525(9) 0.39423(10) 0.65363(9) 0.0644(8) Uani 1 1 d . . . . .
C27 C 0.42676(9) 0.50105(9) 0.75585(9) 0.0587(8) Uani 1 1 d . . . . .
C8 C 0.41811(11) 0.55564(10) 0.69676(10) 0.0728(10) Uani 1 1 d . . . . .
C29 C 0.47533(10) 0.45605(10) 0.79012(8) 0.0592(8) Uani 1 1 d . . . . .
C13 C 0.49045(10) 0.50494(11) 0.59287(9) 0.0677(9) Uani 1 1 d . . . . .
C96 C 0.51562(10) 0.33341(9) 0.75343(9) 0.0672(9) Uani 1 1 d D U . . .
H96A H 0.487608 0.344341 0.747887 0.081 Uiso 1 1 calc R U . . .
H96B H 0.523438 0.314176 0.734136 0.081 Uiso 1 1 calc R U . . .
C58 C 0.84070(11) 0.59507(10) 0.29944(9) 0.0739(10) Uani 1 1 d . . . . .
H58A H 0.850318 0.600171 0.323624 0.111 Uiso 1 1 calc R U . . .
H58B H 0.864452 0.587758 0.284483 0.111 Uiso 1 1 calc R U . . .
H58C H 0.820650 0.572143 0.299467 0.111 Uiso 1 1 calc R U . . .
N21 N 0.68500(9) 0.41350(15) 0.69533(11) 0.1196(14) Uani 1 1 d . . . . .
C94 C 0.32778(11) 0.47250(10) 0.67792(11) 0.0776(10) Uani 1 1 d . . . . .
H94 H 0.336535 0.479228 0.702618 0.093 Uiso 1 1 calc R U . . .
N5 N 0.42624(13) 0.64074(9) 0.71183(11) 0.1125(13) Uani 1 1 d . . . . .
H5 H 0.424399 0.631165 0.690107 0.135 Uiso 1 1 calc R U . . .
C76 C 0.68491(11) 0.70172(10) 1.06405(8) 0.0667(8) Uani 1 1 d . . . . .
H76 H 0.699335 0.712460 1.083953 0.080 Uiso 1 1 calc R U . . .
C81 C 0.73375(11) 0.63937(10) 1.06725(8) 0.0669(9) Uani 1 1 d . . . . .
H81 H 0.729119 0.609676 1.060519 0.080 Uiso 1 1 calc R U . . .
N72 N 0.62969(12) 0.62025(12) 0.96242(10) 0.1090(12) Uani 1 1 d . . . . .
H72 H 0.652321 0.607115 0.969172 0.131 Uiso 1 1 calc R U . . .
C57 C 0.81254(10) 0.63024(13) 0.24604(8) 0.0766(10) Uani 1 1 d . . . . .
H57A H 0.792638 0.607823 0.241481 0.115 Uiso 1 1 calc R U . . .
H57B H 0.838756 0.624162 0.233916 0.115 Uiso 1 1 calc R U . . .
H57C H 0.801224 0.656551 0.237236 0.115 Uiso 1 1 calc R U . . .
C26 C 0.60166(10) 0.39435(12) 0.71147(11) 0.0744(10) Uani 1 1 d . . . . .
N67 N 0.56238(11) 0.51623(12) 0.85639(10) 0.1059(12) Uani 1 1 d . . . . .
H67 H 0.537983 0.527514 0.852131 0.127 Uiso 1 1 calc R U . . .
C34 C 0.43268(11) 0.54361(10) 0.76017(10) 0.0728(9) Uani 1 1 d . . . . .
C16 C 0.51405(10) 0.39357(11) 0.62278(9) 0.0702(9) Uani 1 1 d . . . . .
H16 H 0.530907 0.389829 0.600808 0.084 Uiso 1 1 calc R U . . .
C18 C 0.58579(10) 0.40550(13) 0.64835(10) 0.0797(10) Uani 1 1 d . . . . .
C7 C 0.42777(12) 0.57099(9) 0.73152(10) 0.0757(10) Uani 1 1 d . . . . .
C65 C 0.50315(11) 0.47904(11) 0.81148(9) 0.0721(9) Uani 1 1 d . . . . .
C84 C 0.73501(12) 0.64047(11) 1.10739(9) 0.0752(10) Uani 1 1 d . . . . .
H84A H 0.707528 0.631972 1.116671 0.090 Uiso 1 1 calc R U . . .
H84B H 0.740214 0.669366 1.115192 0.090 Uiso 1 1 calc R U . . .
C38 C 0.50643(11) 0.53538(11) 0.56926(9) 0.0746(10) Uani 1 1 d . . . . .
H38 H 0.492448 0.561294 0.567433 0.089 Uiso 1 1 calc R U . . .
C77 C 0.69792(11) 0.66404(11) 1.05098(8) 0.0666(9) Uani 1 1 d . . . . .
C75 C 0.65208(11) 0.72572(11) 1.05046(8) 0.0680(9) Uani 1 1 d . . . . .
C98 C 0.48383(11) 0.35694(10) 0.62406(10) 0.0751(10) Uani 1 1 d . . . . .
H98A H 0.474464 0.353643 0.648818 0.090 Uiso 1 1 calc R U . . .
H98B H 0.459102 0.364431 0.609864 0.090 Uiso 1 1 calc R U . . .
C63 C 0.55838(11) 0.42970(12) 0.79515(9) 0.0720(9) Uani 1 1 d . . . . .
C78 C 0.67778(12) 0.64810(12) 1.02058(9) 0.0760(10) Uani 1 1 d . . . . .
C64 C 0.54452(12) 0.46431(12) 0.81473(10) 0.0798(10) Uani 1 1 d . . . . .
C80 C 0.63218(12) 0.71051(12) 1.02097(10) 0.0782(10) Uani 1 1 d . . . . .
C79 C 0.64384(12) 0.67084(13) 1.00596(9) 0.0819(10) Uani 1 1 d . . . . .
C19 C 0.61450(10) 0.40515(13) 0.67657(11) 0.0827(11) Uani 1 1 d . . . . .
C85 C 0.76842(14) 0.61213(14) 1.12317(11) 0.0928(12) Uani 1 1 d . . . . .
H85 H 0.795035 0.618209 1.110557 0.111 Uiso 1 1 calc R U . . .
C43 C 0.55559(12) 0.55917(13) 0.52494(10) 0.0845(11) Uani 1 1 d . . . . .
H43 H 0.536817 0.583935 0.524771 0.101 Uiso 1 1 calc R U . . .
C45 C 0.57455(12) 0.56967(13) 0.46147(10) 0.0875(12) Uani 1 1 d . . . . .
H45A H 0.575854 0.555471 0.438296 0.105 Uiso 1 1 calc R U . . .
H45B H 0.556884 0.594668 0.458831 0.105 Uiso 1 1 calc R U . . .
C92 C 0.32418(11) 0.41452(12) 0.78311(14) 0.0984(14) Uani 1 1 d . . . . .
H92A H 0.328538 0.402308 0.759685 0.148 Uiso 1 1 calc R U . . .
H92B H 0.295443 0.424325 0.785092 0.148 Uiso 1 1 calc R U . . .
H92C H 0.329498 0.393499 0.801291 0.148 Uiso 1 1 calc R U . . .
C44 C 0.55515(13) 0.54040(14) 0.48891(10) 0.0943(13) Uani 1 1 d . . . . .
H44A H 0.526125 0.534154 0.482046 0.113 Uiso 1 1 calc R U . . .
H44B H 0.570791 0.513918 0.489273 0.113 Uiso 1 1 calc R U . . .
C20 C 0.65764(11) 0.41424(16) 0.66979(14) 0.1080(15) Uani 1 1 d . . . . .
H20 H 0.666303 0.420854 0.646465 0.130 Uiso 1 1 calc R U . . .
C41 C 0.61562(14) 0.60371(15) 0.50808(10) 0.1059(15) Uani 1 1 d . . . . .
H41A H 0.597538 0.628514 0.506364 0.127 Uiso 1 1 calc R U . . .
H41B H 0.643616 0.612918 0.515589 0.127 Uiso 1 1 calc R U . . .
C6 C 0.43050(14) 0.61414(11) 0.73743(13) 0.0956(13) Uani 1 1 d . . . . .
H6 H 0.435567 0.624032 0.760684 0.115 Uiso 1 1 calc R U . . .
C66 C 0.57273(14) 0.48395(15) 0.83857(11) 0.0991(13) Uani 1 1 d . . . . .
H66 H 0.599879 0.472817 0.841308 0.119 Uiso 1 1 calc R U . . .
C73 C 0.62133(14) 0.65503(15) 0.97739(11) 0.1002(13) Uani 1 1 d . . . . .
H73 H 0.598670 0.670865 0.968584 0.120 Uiso 1 1 calc R U . . .
C42 C 0.59766(14) 0.57316(15) 0.53560(9) 0.1080(16) Uani 1 1 d . . . . .
H42A H 0.616262 0.548793 0.537791 0.130 Uiso 1 1 calc R U . . .
H42B H 0.596153 0.586969 0.558941 0.130 Uiso 1 1 calc R U . . .
C95 C 0.29935(13) 0.43784(14) 0.68144(15) 0.1158(17) Uani 1 1 d . . . . .
H95A H 0.294426 0.425427 0.658168 0.174 Uiso 1 1 calc R U . . .
H95B H 0.272955 0.447688 0.691279 0.174 Uiso 1 1 calc R U . . .
H95C H 0.311425 0.416967 0.697248 0.174 Uiso 1 1 calc R U . . .
C71 C 0.60414(16) 0.60077(16) 0.93477(12) 0.1117(15) Uani 1 1 d . . . . .
H71 H 0.578305 0.617595 0.931489 0.134 Uiso 1 1 calc R U . . .
C86 C 0.77534(16) 0.62051(18) 1.16105(12) 0.1214(16) Uani 1 1 d . . . . .
H86A H 0.775995 0.650591 1.165038 0.182 Uiso 1 1 calc R U . . .
H86B H 0.801885 0.608315 1.168378 0.182 Uiso 1 1 calc R U . . .
H86C H 0.752750 0.608185 1.174894 0.182 Uiso 1 1 calc R U . . .
C1 C 0.72977(11) 0.4184(2) 0.68890(15) 0.1202(18) Uani 1 1 d . . . . .
H1 H 0.734773 0.419206 0.662829 0.144 Uiso 1 1 calc R U . . .
C68 C 0.58889(16) 0.53559(16) 0.88360(13) 0.1133(16) Uani 1 1 d . . . . .
H68 H 0.614306 0.518107 0.886809 0.136 Uiso 1 1 calc R U . . .
C4 C 0.81332(11) 0.42429(19) 0.71729(15) 0.1165(17) Uani 1 1 d . . . . .
H4 H 0.806756 0.423963 0.743116 0.140 Uiso 1 1 calc R U . . .
C91 C 0.34488(15) 0.47377(19) 0.82263(15) 0.134(2) Uani 1 1 d . . . . .
H91A H 0.344010 0.453825 0.842186 0.201 Uiso 1 1 calc R U . . .
H91B H 0.318081 0.488078 0.820888 0.201 Uiso 1 1 calc R U . . .
H91C H 0.366917 0.494168 0.826959 0.201 Uiso 1 1 calc R U . . .
C69 C 0.60193(18) 0.5780(2) 0.87171(12) 0.141(2) Uani 1 1 d . . . . .
H69A H 0.576923 0.594876 0.866535 0.169 Uiso 1 1 calc R U . . .
H69B H 0.618298 0.575621 0.849653 0.169 Uiso 1 1 calc R U . . .
C74 C 0.59226(19) 0.55798(19) 0.94612(13) 0.138(2) Uani 1 1 d . . . . .
H74A H 0.576176 0.559439 0.968380 0.166 Uiso 1 1 calc R U . . .
H74B H 0.617635 0.541403 0.950599 0.166 Uiso 1 1 calc R U . . .
C2 C 0.74574(12) 0.45812(18) 0.70507(19) 0.143(2) Uani 1 1 d . . . . .
H2A H 0.739067 0.458665 0.730601 0.172 Uiso 1 1 calc R U . . .
H2B H 0.732074 0.482246 0.693741 0.172 Uiso 1 1 calc R U . . .
C22 C 0.74999(13) 0.38131(19) 0.7036(2) 0.159(3) Uani 1 1 d . . . . .
H22A H 0.740525 0.356296 0.690714 0.191 Uiso 1 1 calc R U . . .
H22B H 0.742129 0.378101 0.728785 0.191 Uiso 1 1 calc R U . . .
C70 C 0.62821(19) 0.60014(19) 0.90004(13) 0.139(2) Uani 1 1 d . . . . .
H70A H 0.654888 0.585299 0.903284 0.166 Uiso 1 1 calc R U . . .
H70B H 0.634371 0.628919 0.892431 0.166 Uiso 1 1 calc R U . . .
C3 C 0.79300(11) 0.46098(18) 0.69991(18) 0.141(2) Uani 1 1 d . . . . .
H3A H 0.799681 0.461221 0.674376 0.170 Uiso 1 1 calc R U . . .
H3B H 0.803573 0.487048 0.710492 0.170 Uiso 1 1 calc R U . . .
C97 C 0.5128(3) 0.3100(2) 0.7854(3) 0.295(6) Uani 1 1 d D U . . .
H97 H 0.495662 0.324666 0.803516 0.354 Uiso 1 1 calc R U . . .
C23 C 0.79867(13) 0.3854(2) 0.7005(2) 0.161(3) Uani 1 1 d . . . . .
H23A H 0.812092 0.361310 0.711980 0.193 Uiso 1 1 calc R U . . .
H23B H 0.806710 0.385392 0.675203 0.193 Uiso 1 1 calc R U . . .
C2A C 0.56578(19) 0.53657(19) 0.91717(14) 0.137(2) Uani 1 1 d . . . . .
H2A1 H 0.558952 0.507868 0.924586 0.164 Uiso 1 1 calc R U . . .
H2A2 H 0.539416 0.551961 0.913929 0.164 Uiso 1 1 calc R U . . .
C4C C 0.7582(2) 0.56584(17) 1.11691(16) 0.145(2) Uani 1 1 d . . . . .
H4C1 H 0.780981 0.548595 1.125805 0.217 Uiso 1 1 calc R U . . .
H4C2 H 0.754526 0.560862 1.091555 0.217 Uiso 1 1 calc R U . . .
H4C3 H 0.732468 0.558670 1.129405 0.217 Uiso 1 1 calc R U . . .
C5 C 0.4899(2) 0.2653(2) 0.7719(3) 0.266(6) Uani 1 1 d . . . . .
H5A H 0.459911 0.266897 0.776392 0.398 Uiso 1 1 calc R U . . .
H5B H 0.501660 0.241824 0.784950 0.398 Uiso 1 1 calc R U . . .
H5C H 0.494717 0.261449 0.746550 0.398 Uiso 1 1 calc R U . . .
C9D C 0.4990(2) 0.3157(2) 0.6115(2) 0.160(3) Uani 1 1 d . . . . .
H9D H 0.479876 0.293868 0.620946 0.192 Uiso 1 1 calc R U . . .
C11C C 0.4921(3) 0.3186(2) 0.5699(3) 0.217(4) Uani 1 1 d . . . . .
H11A H 0.518824 0.323397 0.558218 0.326 Uiso 1 1 calc R U . . .
H11B H 0.473167 0.341614 0.564615 0.326 Uiso 1 1 calc R U . . .
H11C H 0.480020 0.292511 0.561325 0.326 Uiso 1 1 calc R U . . .
C12N C 0.3085(2) 0.5108(3) 0.6646(3) 0.259(6) Uani 1 1 d . . . . .
H12A H 0.301159 0.507360 0.639614 0.388 Uiso 1 1 d R U . . .
H12B H 0.328142 0.533898 0.667042 0.388 Uiso 1 1 d R U . . .
H12C H 0.283370 0.516760 0.678282 0.388 Uiso 1 1 d R U . . .
C12W C 0.5381(2) 0.3021(3) 0.6153(4) 0.300(8) Uani 1 1 d . . . . .
H12D H 0.555126 0.312333 0.595717 0.450 Uiso 1 1 calc R U . . .
H12E H 0.538303 0.271650 0.615380 0.450 Uiso 1 1 calc R U . . .
H12F H 0.549417 0.312383 0.637720 0.450 Uiso 1 1 calc R U . . .
C28W C 0.5532(4) 0.2962(4) 0.8002(5) 0.420(13) Uani 1 1 d . . . . .
H28A H 0.558458 0.266224 0.799136 0.630 Uiso 1 1 d R U . . .
H28B H 0.547318 0.304235 0.824702 0.630 Uiso 1 1 d R U . . .
H28C H 0.577837 0.311212 0.791849 0.630 Uiso 1 1 d 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
O59 C49 1.312(3) . ?
O60 C51 1.356(3) . ?
O62 C12 1.368(4) . ?
O61 C14 1.309(4) . ?
C48 C53 1.366(3) . ?
C48 C49 1.415(3) . ?
C48 C54 1.529(3) 4_565 ?
O35 C8 1.301(4) . ?
N46 C47 1.283(4) . ?
N46 C40 1.455(3) . ?
O101 C26 1.314(4) . ?
C53 C52 1.396(3) . ?
O88 C65 1.310(4) . ?
C52 C51 1.385(3) . ?
C52 C54 1.524(3) . ?
C54 C55 1.517(4) . ?
C55 C56 1.522(4) . ?
C49 C50 1.423(4) . ?
C51 C50 1.422(4) . ?
O87 C63 1.364(4) . ?
O36 C34 1.361(4) . ?
O83 C78 1.296(4) . ?
C50 C47 1.429(4) . ?
O82 C80 1.352(4) . ?
O100 C18 1.372(4) . ?
N39 C38 1.291(4) . ?
N39 C43 1.456(4) . ?
C10 C9 1.513(4) . ?
C10 C93 1.529(4) . ?
C10 C11 1.538(4) . ?
C93 C94 1.533(5) . ?
C89 C90 1.510(4) . ?
C89 C28 1.532(4) . ?
C30 C29 1.382(4) . ?
C30 C31 1.388(4) . ?
C37 C15 1.368(4) . ?
C37 C11 1.380(4) . ?
C11 C12 1.378(4) . ?
C15 C14 1.427(4) . ?
C15 C16 1.521(5) . ?
C56 C58 1.503(4) . ?
C56 C57 1.509(4) . ?
C9 C33 1.368(4) . ?
C9 C8 1.428(4) . ?
C24 C25 1.364(4) . ?
C24 C17 1.381(4) . ?
C33 C27 1.400(4) . ?
C14 C13 1.431(5) . ?
C31 C63 1.379(4) . ?
C31 C32 1.531(4) . ?
C40 C41 1.503(5) . ?
C40 C45 1.530(5) . ?
C28 C29 1.521(4) . ?
C28 C27 1.523(4) . ?
C32 C25 1.514(5) . ?
C32 C96 1.521(4) . ?
C90 C92 1.516(5) . ?
C90 C91 1.526(6) . ?
C12 C13 1.404(4) . ?
C25 C26 1.426(4) . ?
C17 C18 1.369(5) . ?
C17 C16 1.540(5) . ?
C27 C34 1.392(4) . ?
C8 C7 1.439(5) . ?
C29 C65 1.415(4) . ?
C13 C38 1.422(4) . ?
C96 C97 1.428(7) . ?
N21 C20 1.308(5) . ?
N21 C1 1.470(5) . ?
C94 C95 1.449(5) . ?
C94 C12N 1.469(7) . ?
N5 C6 1.300(5) . ?
N5 C4 1.494(5) 4_565 ?
C76 C77 1.375(4) . ?
C76 C75 1.406(5) . ?
C81 C75 1.507(5) 2_655 ?
C81 C84 1.520(5) . ?
C81 C77 1.530(5) . ?
N72 C73 1.283(5) . ?
N72 C71 1.471(5) . ?
C26 C19 1.427(5) . ?
N67 C66 1.282(5) . ?
N67 C68 1.475(5) . ?
C34 C7 1.406(5) . ?
C16 C98 1.529(5) . ?
C18 C19 1.412(5) . ?
C7 C6 1.409(5) . ?
C65 C64 1.418(5) . ?
C84 C85 1.531(5) . ?
C77 C78 1.417(5) . ?
C75 C80 1.377(5) . ?
C98 C9D 1.492(7) . ?
C63 C64 1.410(5) . ?
C78 C79 1.426(5) . ?
C64 C66 1.428(5) . ?
C80 C79 1.447(5) . ?
C79 C73 1.397(5) . ?
C19 C20 1.442(5) . ?
C85 C86 1.476(6) . ?
C85 C4C 1.544(7) . ?
C43 C42 1.483(5) . ?
C43 C44 1.492(5) . ?
C45 C44 1.535(4) . ?
C41 C42 1.544(5) . ?
C71 C74 1.492(7) . ?
C71 C70 1.526(7) . ?
C1 C22 1.470(8) . ?
C1 C2 1.507(8) . ?
C68 C2A 1.473(7) . ?
C68 C69 1.498(7) . ?
C4 C23 1.480(8) . ?
C4 C3 1.501(7) . ?
C69 C70 1.540(6) . ?
C74 C2A 1.550(6) . ?
C2 C3 1.536(6) . ?
C22 C23 1.577(6) . ?
C97 C28W 1.484(11) . ?
C97 C5 1.695(11) . ?
C9D C12W 1.340(9) . ?
C9D C11C 1.591(11) . ?

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
C53 C48 C49 118.7(2) . . ?
C53 C48 C54 122.9(2) . 4_565 ?
C49 C48 C54 118.3(2) . 4_565 ?
C47 N46 C40 123.9(3) . . ?
C48 C53 C52 125.3(2) . . ?
C51 C52 C53 116.9(2) . . ?
C51 C52 C54 121.4(2) . . ?
C53 C52 C54 121.7(2) . . ?
C55 C54 C52 113.3(2) . . ?
C55 C54 C48 113.1(2) . 2_655 ?
C52 C54 C48 109.9(2) . 2_655 ?
C54 C55 C56 116.3(2) . . ?
O59 C49 C48 121.6(2) . . ?
O59 C49 C50 120.7(2) . . ?
C48 C49 C50 117.7(2) . . ?
O60 C51 C52 123.6(2) . . ?
O60 C51 C50 116.2(2) . . ?
C52 C51 C50 120.2(2) . . ?
C51 C50 C49 121.0(2) . . ?
C51 C50 C47 119.2(2) . . ?
C49 C50 C47 119.7(2) . . ?
C38 N39 C43 124.2(3) . . ?
C9 C10 C93 112.9(3) . . ?
C9 C10 C11 110.8(2) . . ?
C93 C10 C11 112.8(2) . . ?
C10 C93 C94 112.6(2) . . ?
C90 C89 C28 114.9(3) . . ?
C29 C30 C31 125.2(3) . . ?
C15 C37 C11 124.9(3) . . ?
C12 C11 C37 118.2(3) . . ?
C12 C11 C10 119.0(3) . . ?
C37 C11 C10 122.8(2) . . ?
C37 C15 C14 118.1(3) . . ?
C37 C15 C16 123.7(3) . . ?
C14 C15 C16 118.2(3) . . ?
C58 C56 C57 111.3(3) . . ?
C58 C56 C55 113.0(3) . . ?
C57 C56 C55 109.8(2) . . ?
C33 C9 C8 118.3(3) . . ?
C33 C9 C10 123.3(2) . . ?
C8 C9 C10 118.4(3) . . ?
N46 C47 C50 122.2(3) . . ?
C25 C24 C17 126.0(3) . . ?
C9 C33 C27 125.4(3) . . ?
O61 C14 C15 121.1(3) . . ?
O61 C14 C13 121.2(3) . . ?
C15 C14 C13 117.7(3) . . ?
C63 C31 C30 116.9(3) . . ?
C63 C31 C32 121.1(3) . . ?
C30 C31 C32 121.9(3) . . ?
N46 C40 C41 110.9(3) . . ?
N46 C40 C45 108.6(3) . . ?
C41 C40 C45 108.5(3) . . ?
C29 C28 C27 110.0(2) . . ?
C29 C28 C89 114.2(2) . . ?
C27 C28 C89 113.2(3) . . ?
C25 C32 C96 113.3(3) . . ?
C25 C32 C31 111.1(2) . . ?
C96 C32 C31 113.9(3) . . ?
C89 C90 C92 110.6(3) . . ?
C89 C90 C91 111.4(3) . . ?
C92 C90 C91 111.4(3) . . ?
O62 C12 C11 123.5(3) . . ?
O62 C12 C13 116.2(3) . . ?
C11 C12 C13 120.3(3) . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 C32 124.6(3) . . ?
C26 C25 C32 117.7(3) . . ?
C18 C17 C24 117.1(3) . . ?
C18 C17 C16 120.9(3) . . ?
C24 C17 C16 121.9(3) . . ?
C34 C27 C33 117.0(3) . . ?
C34 C27 C28 121.2(3) . . ?
C33 C27 C28 121.8(2) . . ?
O35 C8 C9 121.2(3) . . ?
O35 C8 C7 121.2(3) . . ?
C9 C8 C7 117.6(3) . . ?
C30 C29 C65 118.0(3) . . ?
C30 C29 C28 123.6(3) . . ?
C65 C29 C28 118.4(3) . . ?
C12 C13 C38 119.4(3) . . ?
C12 C13 C14 120.8(3) . . ?
C38 C13 C14 119.8(3) . . ?
C97 C96 C32 116.8(4) . . ?
C20 N21 C1 122.4(4) . . ?
C95 C94 C12N 114.3(5) . . ?
C95 C94 C93 111.9(3) . . ?
C12N C94 C93 114.5(4) . . ?
C6 N5 C4 123.6(4) . 4_565 ?
C77 C76 C75 125.6(3) . . ?
C75 C81 C84 113.1(3) 2_655 . ?
C75 C81 C77 110.0(3) 2_655 . ?
C84 C81 C77 114.2(3) . . ?
C73 N72 C71 124.7(4) . . ?
O101 C26 C25 121.2(3) . . ?
O101 C26 C19 121.3(3) . . ?
C25 C26 C19 117.5(3) . . ?
C66 N67 C68 124.0(4) . . ?
O36 C34 C27 123.1(3) . . ?
O36 C34 C7 116.2(3) . . ?
C27 C34 C7 120.7(3) . . ?
C15 C16 C98 113.8(3) . . ?
C15 C16 C17 110.2(3) . . ?
C98 C16 C17 113.6(3) . . ?
C17 C18 O100 123.6(4) . . ?
C17 C18 C19 120.7(3) . . ?
O100 C18 C19 115.7(3) . . ?
C34 C7 C6 119.2(4) . . ?
C34 C7 C8 120.9(3) . . ?
C6 C7 C8 119.8(4) . . ?
O88 C65 C29 120.7(3) . . ?
O88 C65 C64 121.3(3) . . ?
C29 C65 C64 117.9(3) . . ?
C81 C84 C85 113.2(3) . . ?
N39 C38 C13 122.8(4) . . ?
C76 C77 C78 118.2(3) . . ?
C76 C77 C81 122.9(3) . . ?
C78 C77 C81 118.9(3) . . ?
C80 C75 C76 116.8(3) . . ?
C80 C75 C81 121.6(3) . 4_565 ?
C76 C75 C81 121.7(3) . 4_565 ?
C9D C98 C16 117.9(4) . . ?
O87 C63 C31 122.5(3) . . ?
O87 C63 C64 116.7(3) . . ?
C31 C63 C64 120.8(3) . . ?
O83 C78 C77 121.3(4) . . ?
O83 C78 C79 120.1(3) . . ?
C77 C78 C79 118.7(3) . . ?
C63 C64 C65 121.0(3) . . ?
C63 C64 C66 118.7(4) . . ?
C65 C64 C66 120.2(4) . . ?
O82 C80 C75 123.6(3) . . ?
O82 C80 C79 115.7(3) . . ?
C75 C80 C79 120.8(3) . . ?
C73 C79 C78 120.7(4) . . ?
C73 C79 C80 119.4(4) . . ?
C78 C79 C80 119.9(3) . . ?
C18 C19 C26 120.8(3) . . ?
C18 C19 C20 119.6(4) . . ?
C26 C19 C20 119.5(4) . . ?
C86 C85 C84 112.1(4) . . ?
C86 C85 C4C 111.0(4) . . ?
C84 C85 C4C 111.4(4) . . ?
N39 C43 C42 110.7(3) . . ?
N39 C43 C44 109.2(3) . . ?
C42 C43 C44 112.4(3) . . ?
C40 C45 C44 110.8(3) . . ?
C43 C44 C45 111.5(3) . . ?
N21 C20 C19 120.9(4) . . ?
C40 C41 C42 109.7(3) . . ?
N5 C6 C7 121.6(4) . . ?
N67 C66 C64 121.7(4) . . ?
N72 C73 C79 123.4(4) . . ?
C43 C42 C41 110.6(3) . . ?
N72 C71 C74 109.4(4) . . ?
N72 C71 C70 109.6(4) . . ?
C74 C71 C70 111.5(4) . . ?
N21 C1 C22 106.5(4) . . ?
N21 C1 C2 111.0(4) . . ?
C22 C1 C2 112.5(5) . . ?
C2A C68 N67 108.6(4) . . ?
C2A C68 C69 112.4(4) . . ?
N67 C68 C69 109.7(4) . . ?
C23 C4 N5 106.9(4) . 2_655 ?
C23 C4 C3 109.7(5) . . ?
N5 C4 C3 109.7(4) 2_655 . ?
C68 C69 C70 111.5(4) . . ?
C71 C74 C2A 110.4(4) . . ?
C1 C2 C3 109.7(5) . . ?
C1 C22 C23 110.0(5) . . ?
C71 C70 C69 109.1(4) . . ?
C4 C3 C2 109.2(4) . . ?
C96 C97 C28W 115.1(9) . . ?
C96 C97 C5 102.7(7) . . ?
C28W C97 C5 104.1(8) . . ?
C4 C23 C22 110.8(5) . . ?
C68 C2A C74 110.0(4) . . ?
C12W C9D C98 124.2(8) . . ?
C12W C9D C11C 104.9(8) . . ?
C98 C9D C11C 102.6(5) . . ?

_refine_diff_density_max         0.822
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.053



