# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_Cu4H214NO38
_database_code_depnum_ccdc_archive 'CCDC 1905243'
loop_
_audit_author_name
_audit_author_address
'Chris Hawes'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-24 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2018-03-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C160 H144 Cu4 N40 O8, 5(N O3), H2 O'
_chemical_formula_sum            'C160 H146 Cu4 N48 O33'
_chemical_formula_weight         3523.40
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   23.6571(7)
_cell_length_b                   23.6571(7)
_cell_length_c                   31.1834(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17452.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6039
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.96
_cell_measurement_theta_min      3.740
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.4929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0798 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.6594. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             7288
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            88981
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.417
_diffrn_reflns_theta_min         3.395
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                22806
_reflns_number_total             31736
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 8143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2083
_refine_ls_number_reflns         31736
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2343
_refine_special_details          
;
Three of the eight unique nitrate anions within the structure
could not be located from the Fourier residuals. These are the
anions which are not engaged in hydrogen bonding and would
not be expected to be well localised. The SQUEEZE routine
was employed to deal with residual solvent and the anions
which could not be located. The nitrate anions were added
to the chemical formula, but because the lattice solvent molecules
were likely fluxional and readily replaced with atmospheric water,
these were not added to the chemical formula but are outlined for
the bulk material in the text. Several of the terminal phenyl
groups were poorly ordered; because of the already low 
data to parameter ratio, these were dealt with using AFIX66 and
RIGU/ISOR cards to give sensible chemical geometries as outlined
below.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C47-C53
 1.45 with sigma of 0.01
 H24D-O9
 2.004 with sigma of 0.01
 H24C-O21
 1.911 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C92, C91, C90, C89, C88, C87
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C47, C52, C51, C50, C49, C48
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Free rotating group:
 O24(H24C,H24D)
5.b Ternary CH refined with riding coordinates:
 C79(H79), C159(H159), C7(H7), C133(H133), C53(H53), C93(H93), C33(H33),
 C119(H119)
5.c Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C150(H15A,H15B), C143(H14A,H14B), C103(H10A,H10B), C17(H17A,
 H17B), C63(H63A,H63B), C24(H24A,H24B), C110(H11A,H11B)
5.d Me refined with riding coordinates:
 C54(H54A,H54B,H54C), C120(H12A,H12B,H12C)
5.e Aromatic/amide H refined with riding coordinates:
 N35(H35), N16(H16), N36(H36), N15(H15), N5(H5), N26(H26), N6(H6), C13(H13),
 C14(H14), N25(H25), C148(H148), C154(H154), C67(H67), C155(H155), C109(H109),
 C23(H23), C74(H74), C145(H145), C9(H9), C82(H82), C21(H21), C147(H147),
 C73(H73), C149(H149), C85(H85), C83(H83), C75(H75), C105(H105), C107(H107),
 C100(H100), C78(H78), C12(H12), C84(H84), C19(H19), C66(H66), C163(H163),
 C27(H27), C69(H69), C153(H153), C158(H158), C86(H86), C140(H140), C65(H65),
 C98(H98), C22(H22), C130(H130), C164(H164), C139(H139), C60(H60), C115(H115),
 C135(H135), C129(H129), C113(H113), C29(H29), C28(H28), C32(H32), C166(H166),
 C108(H108), C162(H162), C36(H36A), C114(H114), C38(H38), C37(H37), C58(H58),
 C165(H165), C55(H55), C59(H59), C138(H138), C118(H118), C124(H124), C123(H123),
  C95(H95), C91(H91), C90(H90), C89(H89), C88(H88), C87(H87), C40(H40),
 C122(H122), C39(H39), C126(H126), C128(H128), C125(H125), C52(H52), C51(H51),
 C50(H50), C49(H49), C48(H48), C127(H127), C99(H99), C5(H5A), C4(H4), C3(H3),
 C1(H1), C2(H2), C131(H131)
5.f Fitted hexagon refined as free rotating group:
 C92(C91,C90,C89,C88,C87), C47(C52,C51,C50,C49,C48)
5.g Idealised Me refined as rotating group:
 C160(H16A,H16B,H16C), C134(H13A,H13B,H13C), C8(H8A,H8B,H8C), C80(H80A,H80B,
 H80C), C34(H34A,H34B,H34C), C94(H94A,H94B,H94C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78277(5) 0.07042(6) 0.63271(4) 0.0611(3) Uani 1 1 d . . . . .
Cu3 Cu 0.71240(6) 0.40880(6) 0.62226(4) 0.0676(3) Uani 1 1 d . . . . .
Cu2 Cu 0.93372(7) 0.28088(6) 0.33387(4) 0.0663(3) Uani 1 1 d . . . . .
Cu4 Cu 0.59429(6) 0.20678(6) 0.33486(4) 0.0679(3) Uani 1 1 d . . . . .
O5 O 0.6956(2) 0.3161(3) 0.6038(2) 0.0622(14) Uani 1 1 d . . . . .
O13 O 0.7416(3) -0.0338(3) 0.4120(2) 0.0675(15) Uani 1 1 d . . . A 1
O1 O 0.7956(2) 0.1633(3) 0.60842(19) 0.0622(14) Uani 1 1 d . . . . .
O19 O 0.7744(3) 0.5204(3) 0.4070(2) 0.0739(17) Uani 1 1 d . . . . .
O2 O 0.9563(3) 0.3007(3) 0.39605(19) 0.0647(15) Uani 1 1 d . . . . .
O8 O 0.8046(3) 0.0431(3) 0.57360(19) 0.0602(13) Uani 1 1 d . . . . .
O6 O 0.5632(3) 0.1919(3) 0.3933(2) 0.0667(15) Uani 1 1 d . . . . .
N42 N 0.6905(4) -0.0395(3) 0.4229(3) 0.0653(18) Uani 1 1 d . . . A 1
N35 N 0.7520(3) 0.1219(3) 0.3488(2) 0.0609(16) Uani 1 1 d . . . . .
H35 H 0.7592 0.0872 0.3402 0.073 Uiso 1 1 calc R . . . .
O11 O 1.0184(3) 0.2229(3) 0.5547(2) 0.0704(16) Uani 1 1 d . . . . .
O14 O 0.6589(3) -0.0695(3) 0.4013(2) 0.0768(18) Uani 1 1 d . . . A 1
O18 O 0.8598(3) 0.5518(3) 0.3981(3) 0.082(2) Uani 1 1 d . . . . .
N16 N 0.7364(3) 0.4684(3) 0.5014(2) 0.0606(16) Uani 1 1 d . . . . .
H16 H 0.7672 0.4817 0.4891 0.073 Uiso 1 1 calc R . . . .
N4 N 0.8637(3) 0.0867(3) 0.6474(2) 0.0555(15) Uani 1 1 d . . . . .
O10 O 1.0551(3) 0.1390(3) 0.5620(2) 0.0697(16) Uani 1 1 d . . . . .
O4 O 0.6959(3) 0.4353(3) 0.5611(2) 0.0686(15) Uani 1 1 d . . . . .
O12 O 0.6725(3) -0.0144(4) 0.4548(2) 0.082(2) Uani 1 1 d . . . A 1
O7 O 0.6850(3) 0.1894(3) 0.3577(2) 0.0675(15) Uani 1 1 d . . . . .
N36 N 0.7691(3) 0.0170(3) 0.5090(2) 0.0578(15) Uani 1 1 d . . . . .
H36 H 0.7394 0.0058 0.4944 0.069 Uiso 1 1 calc R . . . .
N37 N 0.7085(3) 0.0475(3) 0.6106(2) 0.0587(16) Uani 1 1 d . . . . .
N44 N 0.8245(3) 0.5240(3) 0.4194(3) 0.0660(18) Uani 1 1 d . . . . .
N15 N 0.7754(4) 0.3634(3) 0.3431(3) 0.0654(18) Uani 1 1 d . . . . .
H15 H 0.7688 0.3987 0.3357 0.079 Uiso 1 1 calc R . . . .
N24 N 0.6297(3) 0.3985(3) 0.6337(3) 0.0640(17) Uani 1 1 d . . . . .
O3 O 0.8425(3) 0.2967(2) 0.3530(2) 0.0652(15) Uani 1 1 d . . . . .
O16 O 0.4676(3) 0.2567(4) 0.5460(3) 0.086(2) Uani 1 1 d . . . . .
N1 N 0.8388(4) -0.0665(4) 0.7263(2) 0.0702(19) Uani 1 1 d . . . . .
O9 O 0.9958(4) 0.1550(3) 0.5108(3) 0.092(2) Uani 1 1 d D . . . .
O20 O 0.8392(3) 0.4991(4) 0.4529(2) 0.082(2) Uani 1 1 d . . . . .
N27 N 0.5714(4) 0.2819(3) 0.3506(3) 0.0685(18) Uani 1 1 d . . . . .
N14 N 0.9203(3) 0.3604(3) 0.3161(2) 0.0627(17) Uani 1 1 d . . . . .
N17 N 0.7879(3) 0.4335(3) 0.6050(2) 0.0624(17) Uani 1 1 d . . . . .
N5 N 0.8645(3) 0.2298(3) 0.6133(2) 0.0571(15) Uani 1 1 d . . . . .
H5 H 0.9000 0.2370 0.6196 0.069 Uiso 1 1 calc R . . . .
N7 N 0.9542(3) 0.2070(3) 0.3558(3) 0.0627(17) Uani 1 1 d . . . . .
C15 C 0.8875(3) 0.1345(4) 0.6300(3) 0.0552(17) Uani 1 1 d . . . . .
N26 N 0.5271(3) 0.2333(3) 0.4527(2) 0.0599(16) Uani 1 1 d . . . . .
H26 H 0.5135 0.2637 0.4653 0.072 Uiso 1 1 calc R . . . .
O15 O 0.4910(5) 0.3252(4) 0.5038(3) 0.111(3) Uani 1 1 d . . . . .
O17 O 0.4336(3) 0.3400(4) 0.5567(3) 0.087(2) Uani 1 1 d . . . . .
N40 N 0.6863(3) 0.1170(4) 0.7392(2) 0.0696(19) Uani 1 1 d . . . . .
N28 N 0.6230(4) 0.2492(4) 0.2839(3) 0.079(2) Uani 1 1 d . . . . .
N20 N 0.8014(3) 0.3651(4) 0.7337(3) 0.0690(19) Uani 1 1 d . . . . .
N23 N 0.6865(4) 0.4936(4) 0.6491(3) 0.077(2) Uani 1 1 d . . . . .
N6 N 0.9772(3) 0.2609(3) 0.4602(2) 0.0603(16) Uani 1 1 d . . . . .
H6 H 0.9866 0.2301 0.4743 0.072 Uiso 1 1 calc R . . . .
C13 C 0.9798(4) 0.0986(4) 0.6446(3) 0.066(2) Uani 1 1 d . . . . .
H13 H 1.0198 0.1018 0.6431 0.079 Uiso 1 1 calc R . . . .
N33 N 0.5097(3) 0.1815(3) 0.3039(3) 0.0707(19) Uani 1 1 d . . . . .
C18 C 0.8427(3) 0.2997(4) 0.5561(3) 0.0570(18) Uani 1 1 d . . . . .
C14 C 0.9458(4) 0.1397(4) 0.6273(3) 0.0583(18) Uani 1 1 d . . . . .
H14 H 0.9622 0.1715 0.6135 0.070 Uiso 1 1 calc R . . . .
N41 N 1.0249(3) 0.1724(4) 0.5433(2) 0.0645(18) Uani 1 1 d . . . . .
N38 N 0.7322(3) 0.0920(4) 0.6837(2) 0.0669(18) Uani 1 1 d . . . . .
N34 N 0.6053(3) 0.1234(3) 0.3249(2) 0.0662(18) Uani 1 1 d . . . . .
N2 N 0.7954(4) -0.0543(4) 0.6988(3) 0.073(2) Uani 1 1 d . . . . .
N9 N 0.8942(5) 0.2367(4) 0.2423(3) 0.087(3) Uani 1 1 d . . . . .
C20 C 0.9123(4) 0.3207(4) 0.5004(3) 0.0579(18) Uani 1 1 d . . . . .
N43 N 0.4627(4) 0.3070(4) 0.5356(3) 0.072(2) Uani 1 1 d . . . . .
N8 N 0.9147(4) 0.2295(4) 0.2810(3) 0.075(2) Uani 1 1 d . . . . .
N25 N 0.6262(3) 0.2520(3) 0.6144(2) 0.0591(16) Uani 1 1 d . . . . .
H25 H 0.5912 0.2467 0.6231 0.071 Uiso 1 1 calc R . . . .
N45 N 0.9620(5) -0.0521(6) 0.5718(5) 0.105(3) Uani 1 1 d . . . . .
N3 N 0.8138(3) -0.0115(3) 0.6744(2) 0.0672(18) Uani 1 1 d . . . . .
C16 C 0.8457(4) 0.1772(4) 0.6161(3) 0.0558(17) Uani 1 1 d . . . . .
C70 C 0.6848(4) 0.4636(4) 0.4758(3) 0.0604(19) Uani 1 1 d . . . . .
H70A H 0.6852 0.4922 0.4526 0.072 Uiso 1 1 calc R . . . .
H70B H 0.6514 0.4709 0.4942 0.072 Uiso 1 1 calc R . . . .
C148 C 0.8510(4) 0.1802(5) 0.4765(3) 0.070(2) Uani 1 1 d . . . . .
H148 H 0.8632 0.2107 0.4940 0.084 Uiso 1 1 calc R . . . .
C154 C 0.6076(4) 0.0090(4) 0.5811(3) 0.068(2) Uani 1 1 d . . . . .
H154 H 0.5724 -0.0050 0.5710 0.082 Uiso 1 1 calc R . . . .
C101 C 0.6045(4) 0.3496(4) 0.6235(3) 0.0566(17) Uani 1 1 d . . . . .
C150 C 0.8233(4) 0.0222(4) 0.4869(3) 0.0602(19) Uani 1 1 d . . . . .
H15A H 0.8255 -0.0062 0.4637 0.072 Uiso 1 1 calc R . . . .
H15B H 0.8544 0.0145 0.5074 0.072 Uiso 1 1 calc R . . . .
C102 C 0.6459(4) 0.3031(4) 0.6129(3) 0.062(2) Uani 1 1 d . . . . .
C67 C 0.6576(4) 0.3611(4) 0.4809(3) 0.0604(19) Uani 1 1 d . . . . .
H67 H 0.6401 0.3684 0.5077 0.073 Uiso 1 1 calc R . . . .
C155 C 0.6116(4) 0.0327(4) 0.6220(3) 0.0629(19) Uani 1 1 d . . . . .
H155 H 0.5790 0.0356 0.6397 0.076 Uiso 1 1 calc R . . . .
N18 N 0.7596(3) 0.3874(3) 0.6761(3) 0.0668(18) Uani 1 1 d . . . . .
C143 C 0.7983(4) 0.1570(3) 0.3623(3) 0.063(2) Uani 1 1 d . . . . .
H14A H 0.7875 0.1972 0.3588 0.075 Uiso 1 1 calc R . . . .
H14B H 0.8314 0.1497 0.3437 0.075 Uiso 1 1 calc R . . . .
N13 N 1.0194(3) 0.3053(3) 0.3041(3) 0.0674(18) Uani 1 1 d . . . . .
C109 C 0.6954(4) 0.1634(4) 0.5321(3) 0.0603(19) Uani 1 1 d . . . . .
H109 H 0.7327 0.1635 0.5435 0.072 Uiso 1 1 calc R . . . .
C23 C 0.8003(4) 0.3202(4) 0.5298(3) 0.0603(19) Uani 1 1 d . . . . .
H23 H 0.7622 0.3195 0.5392 0.072 Uiso 1 1 calc R . . . .
C146 C 0.8305(4) 0.0810(4) 0.4681(3) 0.0588(18) Uani 1 1 d . . . . .
C74 C 0.8877(4) 0.4838(4) 0.5839(4) 0.071(2) Uani 1 1 d . . . . .
H74 H 0.9226 0.5011 0.5766 0.085 Uiso 1 1 calc R . . . .
C81 C 0.8370(4) 0.2800(4) 0.7714(3) 0.065(2) Uani 1 1 d . . . . .
C145 C 0.8125(4) 0.0915(3) 0.4261(3) 0.0557(17) Uani 1 1 d . . . . .
H145 H 0.7986 0.0612 0.4092 0.067 Uiso 1 1 calc R . . . .
N32 N 0.4585(4) 0.2006(4) 0.2934(3) 0.080(2) Uani 1 1 d . . . . .
C106 C 0.5869(4) 0.1696(3) 0.4961(3) 0.0575(18) Uani 1 1 d . . . . .
C156 C 0.6622(4) 0.0513(4) 0.6362(3) 0.0608(19) Uani 1 1 d . . . . .
C9 C 0.8842(4) -0.0325(4) 0.7196(3) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.9189 -0.0318 0.7349 0.084 Uiso 1 1 calc R . . . .
C82 C 0.8673(4) 0.2583(5) 0.8053(3) 0.075(3) Uani 1 1 d . . . . .
H82 H 0.8728 0.2810 0.8301 0.090 Uiso 1 1 calc R . . . .
C21 C 0.8687(4) 0.3420(4) 0.4751(3) 0.0602(19) Uani 1 1 d . . . . .
H21 H 0.8768 0.3567 0.4474 0.072 Uiso 1 1 calc R . . . .
N19 N 0.7508(4) 0.3631(4) 0.7137(3) 0.072(2) Uani 1 1 d . . . . .
N31 N 0.4271(4) 0.1540(4) 0.2867(3) 0.073(2) Uani 1 1 d . . . . .
C104 C 0.6507(4) 0.1835(3) 0.5561(3) 0.0566(18) Uani 1 1 d . . . . .
C144 C 0.8148(4) 0.1467(4) 0.4085(3) 0.0568(17) Uani 1 1 d . . . . .
C151 C 0.7633(4) 0.0289(4) 0.5509(3) 0.0597(19) Uani 1 1 d . . . . .
N39 N 0.7380(3) 0.1164(4) 0.7216(2) 0.070(2) Uani 1 1 d . . . . .
C77 C 0.8138(4) 0.4051(4) 0.6731(3) 0.0632(19) Uani 1 1 d . . . . .
C147 C 0.8506(4) 0.1264(4) 0.4926(3) 0.063(2) Uani 1 1 d . . . . .
H147 H 0.8642 0.1197 0.5208 0.075 Uiso 1 1 calc R . . . .
C26 C 0.9719(4) 0.2022(4) 0.3963(3) 0.064(2) Uani 1 1 d . . . . .
C73 C 0.8426(4) 0.4841(4) 0.5541(3) 0.062(2) Uani 1 1 d . . . . .
H73 H 0.8465 0.5018 0.5269 0.075 Uiso 1 1 calc R . . . .
C64 C 0.7048(4) 0.3399(3) 0.4003(3) 0.0574(18) Uani 1 1 d . . . . .
C149 C 0.8334(4) 0.1904(4) 0.4336(3) 0.063(2) Uani 1 1 d . . . . .
H149 H 0.8345 0.2277 0.4224 0.076 Uiso 1 1 calc R . . . .
C85 C 0.8534(5) 0.1931(5) 0.7333(3) 0.080(3) Uani 1 1 d . . . . .
H85 H 0.8489 0.1719 0.7076 0.096 Uiso 1 1 calc R . . . .
C76 C 0.8305(4) 0.4343(4) 0.6334(3) 0.0630(19) Uani 1 1 d . . . . .
C142 C 0.6979(4) 0.1404(4) 0.3489(3) 0.063(2) Uani 1 1 d . . . . .
C79 C 0.8098(5) 0.3370(5) 0.7762(3) 0.072(2) Uani 1 1 d . . . . .
H79 H 0.8366 0.3611 0.7930 0.087 Uiso 1 1 calc R . . . .
C83 C 0.8906(5) 0.2030(5) 0.8044(4) 0.082(3) Uani 1 1 d . . . . .
H83 H 0.9112 0.1886 0.8282 0.098 Uiso 1 1 calc R . . . .
C10 C 0.8683(4) 0.0006(4) 0.6858(3) 0.068(2) Uani 1 1 d . . . . .
C75 C 0.8814(4) 0.4585(4) 0.6238(3) 0.065(2) Uani 1 1 d . . . . .
H75 H 0.9116 0.4580 0.6438 0.078 Uiso 1 1 calc R . . . .
C105 C 0.5978(3) 0.1878(4) 0.5379(3) 0.0576(18) Uani 1 1 d . . . . .
H105 H 0.5679 0.2036 0.5543 0.069 Uiso 1 1 calc R . . . .
C96 C 0.6299(5) 0.4946(4) 0.6529(4) 0.081(3) Uani 1 1 d . . . . .
N10 N 0.8974(6) 0.1834(4) 0.2242(3) 0.101(4) Uani 1 1 d . . . . .
C112 C 0.5454(4) 0.2900(4) 0.3872(3) 0.065(2) Uani 1 1 d . . . . .
C97 C 0.5986(4) 0.4432(4) 0.6443(4) 0.073(2) Uani 1 1 d . . . . .
C107 C 0.6322(4) 0.1466(4) 0.4729(3) 0.064(2) Uani 1 1 d . . . . .
H107 H 0.6262 0.1333 0.4445 0.077 Uiso 1 1 calc R . . . .
N29 N 0.6546(5) 0.2349(5) 0.2494(3) 0.090(3) Uani 1 1 d . . . . .
C11 C 0.8963(4) 0.0473(4) 0.6647(3) 0.0614(19) Uani 1 1 d . . . . .
C152 C 0.7057(4) 0.0269(4) 0.5708(3) 0.0591(18) Uani 1 1 d . . . . .
C157 C 0.6766(4) 0.0773(4) 0.6767(3) 0.0625(19) Uani 1 1 d . . . . .
C103 C 0.6607(4) 0.2021(4) 0.6020(3) 0.0612(19) Uani 1 1 d . . . . .
H10A H 0.6516 0.1703 0.6215 0.073 Uiso 1 1 calc R . . . .
H10B H 0.7012 0.2114 0.6057 0.073 Uiso 1 1 calc R . . . .
C68 C 0.6804(4) 0.4058(4) 0.4566(3) 0.0597(18) Uani 1 1 d . . . . .
C17 C 0.8277(4) 0.2762(4) 0.5999(3) 0.0615(19) Uani 1 1 d . . . . .
H17A H 0.8302 0.3070 0.6214 0.074 Uiso 1 1 calc R . . . .
H17B H 0.7881 0.2627 0.5995 0.074 Uiso 1 1 calc R . . . .
C111 C 0.5456(4) 0.2353(4) 0.4124(3) 0.064(2) Uani 1 1 d . . . . .
C100 C 0.5462(4) 0.3448(4) 0.6217(3) 0.065(2) Uani 1 1 d . . . . .
H100 H 0.5291 0.3107 0.6121 0.078 Uiso 1 1 calc R . . . .
C78 C 0.8413(4) 0.3908(5) 0.7102(3) 0.072(2) Uani 1 1 d . . . . .
H78 H 0.8797 0.3975 0.7176 0.086 Uiso 1 1 calc R . . . .
C12 C 0.9544(4) 0.0517(4) 0.6649(3) 0.069(2) Uani 1 1 d . . . . .
H12 H 0.9770 0.0236 0.6783 0.083 Uiso 1 1 calc R . . . .
N22 N 0.7075(4) 0.5444(4) 0.6587(3) 0.083(2) Uani 1 1 d . . . . .
C84 C 0.8821(5) 0.1698(5) 0.7668(4) 0.083(3) Uani 1 1 d . . . . .
H84 H 0.8962 0.1322 0.7651 0.099 Uiso 1 1 calc R . . . .
C19 C 0.8986(4) 0.2992(4) 0.5410(3) 0.0593(18) Uani 1 1 d . . . . .
H19 H 0.9277 0.2840 0.5586 0.071 Uiso 1 1 calc R . . . .
C159 C 0.6766(5) 0.1452(5) 0.7807(3) 0.080(3) Uani 1 1 d . . . . .
H159 H 0.6496 0.1213 0.7974 0.096 Uiso 1 1 calc R . . . .
N12 N 1.0683(4) 0.2833(4) 0.2923(3) 0.077(2) Uani 1 1 d . . . . .
C66 C 0.6608(4) 0.3058(4) 0.4652(3) 0.0618(19) Uani 1 1 d . . . . .
H66 H 0.6472 0.2754 0.4822 0.074 Uiso 1 1 calc R . . . .
C63 C 0.7273(5) 0.3278(4) 0.3555(3) 0.068(2) Uani 1 1 d . . . . .
H63A H 0.7390 0.2876 0.3539 0.081 Uiso 1 1 calc R . . . .
H63B H 0.6964 0.3334 0.3345 0.081 Uiso 1 1 calc R . . . .
C163 C 0.5955(5) 0.2815(7) 0.8027(4) 0.094(4) Uani 1 1 d . . . . .
H163 H 0.5752 0.2979 0.8259 0.113 Uiso 1 1 calc R . . . .
C27 C 0.9909(4) 0.1518(4) 0.4123(3) 0.068(2) Uani 1 1 d . . . . .
H27 H 1.0026 0.1486 0.4414 0.081 Uiso 1 1 calc R . . . .
C25 C 0.9681(4) 0.2582(4) 0.4185(3) 0.0609(19) Uani 1 1 d . . . . .
C69 C 0.7028(4) 0.3947(4) 0.4162(3) 0.0598(18) Uani 1 1 d . . . . .
H69 H 0.7168 0.4250 0.3992 0.072 Uiso 1 1 calc R . . . .
O21 O 0.9466(5) -0.0386(6) 0.5317(5) 0.140(4) Uani 1 1 d D . . . .
C153 C 0.6556(4) 0.0061(4) 0.5550(3) 0.0625(19) Uani 1 1 d . . . . .
H153 H 0.6536 -0.0098 0.5270 0.075 Uiso 1 1 calc R . . . .
N21 N 0.6629(5) 0.5758(4) 0.6686(4) 0.093(3) Uani 1 1 d . . . . .
C158 C 0.6463(4) 0.0926(5) 0.7133(3) 0.074(2) Uani 1 1 d . . . . .
H158 H 0.6072 0.0874 0.7189 0.089 Uiso 1 1 calc R . . . .
C86 C 0.8305(5) 0.2471(5) 0.7357(3) 0.075(2) Uani 1 1 d . . . . .
H86 H 0.8098 0.2615 0.7120 0.090 Uiso 1 1 calc R . . . .
C141 C 0.6535(4) 0.0984(4) 0.3367(3) 0.0623(19) Uani 1 1 d . . . . .
C71 C 0.7388(4) 0.4540(4) 0.5414(3) 0.0612(19) Uani 1 1 d . . . . .
C7 C 0.8299(5) -0.1108(4) 0.7591(3) 0.073(2) Uani 1 1 d . . . . .
H7 H 0.8131 -0.1445 0.7446 0.087 Uiso 1 1 calc R . . . .
N11 N 1.0948(4) 0.3259(5) 0.2690(4) 0.100(3) Uani 1 1 d . . . . .
C62 C 0.8276(4) 0.3450(4) 0.3425(3) 0.0601(19) Uani 1 1 d . . . . .
N30 N 0.6591(5) 0.2834(5) 0.2279(3) 0.091(3) Uani 1 1 d . . . . .
C161 C 0.6490(4) 0.2020(5) 0.7736(4) 0.080(3) Uani 1 1 d . . . . .
C160 C 0.7302(5) 0.1492(6) 0.8061(3) 0.085(3) Uani 1 1 d . . . . .
H16A H 0.7509 0.1134 0.8041 0.127 Uiso 1 1 calc GR . . . .
H16B H 0.7212 0.1570 0.8362 0.127 Uiso 1 1 calc GR . . . .
H16C H 0.7537 0.1798 0.7946 0.127 Uiso 1 1 calc GR . . . .
C140 C 0.6582(4) 0.0406(4) 0.3395(3) 0.065(2) Uani 1 1 d . . . . .
H140 H 0.6920 0.0236 0.3497 0.078 Uiso 1 1 calc R . . . .
C65 C 0.6836(4) 0.2948(4) 0.4253(3) 0.065(2) Uani 1 1 d . . . . .
H65 H 0.6849 0.2572 0.4147 0.077 Uiso 1 1 calc R . . . .
C98 C 0.5410(5) 0.4408(4) 0.6447(5) 0.087(3) Uani 1 1 d . . . . .
H98 H 0.5197 0.4734 0.6522 0.104 Uiso 1 1 calc R . . . .
C31 C 0.9325(5) 0.1758(4) 0.2873(3) 0.074(2) Uani 1 1 d . . . . .
C22 C 0.8135(4) 0.3418(4) 0.4899(3) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.7843 0.3568 0.4724 0.080 Uiso 1 1 calc R . . . .
C130 C 0.3347(6) 0.0976(7) 0.1601(5) 0.103(4) Uani 1 1 d . . . . .
H130 H 0.3075 0.0732 0.1474 0.123 Uiso 1 1 calc R . . . .
C117 C 0.6087(5) 0.3049(5) 0.2837(3) 0.080(3) Uani 1 1 d . . . . .
C164 C 0.6021(5) 0.3106(8) 0.7654(5) 0.106(5) Uani 1 1 d . . . . .
H164 H 0.5868 0.3475 0.7625 0.128 Uiso 1 1 calc R . . . .
C139 C 0.6127(4) 0.0078(4) 0.3272(4) 0.073(2) Uani 1 1 d . . . . .
H139 H 0.6153 -0.0323 0.3278 0.088 Uiso 1 1 calc R . . . .
C116 C 0.5775(4) 0.3249(4) 0.3218(3) 0.070(2) Uani 1 1 d . . . . .
C60 C 0.8653(4) 0.4440(4) 0.3242(3) 0.070(2) Uani 1 1 d . . . . .
H60 H 0.8309 0.4616 0.3323 0.084 Uiso 1 1 calc R . . . .
C115 C 0.5537(5) 0.3770(4) 0.3303(4) 0.079(3) Uani 1 1 d . . . . .
H115 H 0.5563 0.4070 0.3101 0.094 Uiso 1 1 calc R . . . .
C30 C 0.9539(5) 0.1618(4) 0.3296(3) 0.068(2) Uani 1 1 d . . . . .
C135 C 0.4560(4) 0.1046(5) 0.2920(4) 0.078(3) Uani 1 1 d . . . . .
H135 H 0.4427 0.0670 0.2884 0.093 Uiso 1 1 calc R . . . .
C129 C 0.3753(6) 0.1215(6) 0.1351(5) 0.096(3) Uani 1 1 d . . . . .
H129 H 0.3793 0.1101 0.1061 0.116 Uiso 1 1 calc R . . . .
C24 C 0.9718(4) 0.3148(4) 0.4835(3) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.9804 0.3467 0.4639 0.075 Uiso 1 1 calc R . . . .
H24B H 0.9990 0.3159 0.5075 0.075 Uiso 1 1 calc R . . . .
C113 C 0.5220(5) 0.3411(4) 0.3991(4) 0.075(3) Uani 1 1 d . . . . .
H113 H 0.5043 0.3463 0.4262 0.090 Uiso 1 1 calc R . . . .
C136 C 0.5095(4) 0.1226(4) 0.3037(4) 0.072(2) Uani 1 1 d . . . . .
C57 C 0.9632(5) 0.3907(4) 0.2992(4) 0.073(2) Uani 1 1 d . . . . .
C56 C 1.0144(5) 0.3589(5) 0.2889(4) 0.084(3) Uani 1 1 d . . . . .
C29 C 0.9748(4) 0.1097(4) 0.3430(4) 0.074(3) Uani 1 1 d . . . . .
H29 H 0.9765 0.0783 0.3240 0.089 Uiso 1 1 calc R . . . .
C28 C 0.9929(5) 0.1051(4) 0.3848(4) 0.080(3) Uani 1 1 d . . . . .
H28 H 1.0068 0.0699 0.3950 0.096 Uiso 1 1 calc R . . . .
C32 C 0.9218(7) 0.1456(5) 0.2511(3) 0.093(4) Uani 1 1 d . . . . .
H32 H 0.9297 0.1068 0.2458 0.112 Uiso 1 1 calc R . . . .
C166 C 0.6547(5) 0.2333(6) 0.7358(3) 0.085(3) Uani 1 1 d . . . . .
H166 H 0.6751 0.2178 0.7124 0.102 Uiso 1 1 calc R . . . .
C108 C 0.6850(4) 0.1430(4) 0.4907(3) 0.065(2) Uani 1 1 d . . . . .
H108 H 0.7149 0.1264 0.4748 0.077 Uiso 1 1 calc R . . . .
C162 C 0.6185(5) 0.2281(7) 0.8068(4) 0.092(4) Uani 1 1 d . . . . .
H162 H 0.6134 0.2083 0.8330 0.111 Uiso 1 1 calc R . . . .
C72 C 0.7928(4) 0.4579(4) 0.5658(3) 0.064(2) Uani 1 1 d . . . . .
C36 C 0.7897(7) 0.1410(5) 0.2251(4) 0.094(4) Uani 1 1 d . . . . .
H36A H 0.8095 0.1473 0.2512 0.113 Uiso 1 1 calc R . . . .
C134 C 0.3438(5) 0.2158(5) 0.2799(5) 0.093(3) Uani 1 1 d . . . . .
H13A H 0.3498 0.2250 0.3102 0.139 Uiso 1 1 calc GR . . . .
H13B H 0.3032 0.2149 0.2738 0.139 Uiso 1 1 calc GR . . . .
H13C H 0.3619 0.2445 0.2619 0.139 Uiso 1 1 calc GR . . . .
O22 O 0.9228(6) -0.0693(9) 0.5960(5) 0.202(9) Uani 1 1 d . . . . .
C114 C 0.5255(5) 0.3843(4) 0.3695(4) 0.082(3) Uani 1 1 d . . . . .
H114 H 0.5085 0.4197 0.3758 0.098 Uiso 1 1 calc R . . . .
C38 C 0.7003(8) 0.1102(5) 0.1880(4) 0.109(5) Uani 1 1 d . . . . .
H38 H 0.6623 0.0975 0.1895 0.131 Uiso 1 1 calc R . . . .
C37 C 0.7336(8) 0.1223(5) 0.2253(4) 0.107(5) Uani 1 1 d . . . . .
H37 H 0.7161 0.1171 0.2524 0.128 Uiso 1 1 calc R . . . .
C58 C 0.9587(5) 0.4495(5) 0.2935(4) 0.088(3) Uani 1 1 d . . . . .
H58 H 0.9879 0.4703 0.2797 0.105 Uiso 1 1 calc R . . . .
O23 O 1.0085(6) -0.0511(6) 0.5813(7) 0.209(9) Uani 1 1 d . . . . .
C165 C 0.6310(5) 0.2862(7) 0.7321(4) 0.097(4) Uani 1 1 d . . . . .
H165 H 0.6348 0.3062 0.7059 0.117 Uiso 1 1 calc R . . . .
C35 C 0.8159(8) 0.1503(5) 0.1857(4) 0.102(4) Uani 1 1 d . . . . .
C55 C 1.0629(5) 0.3721(6) 0.2663(5) 0.098(4) Uani 1 1 d . . . . .
H55 H 1.0715 0.4065 0.2521 0.118 Uiso 1 1 calc R . . . .
C133 C 0.3692(5) 0.1586(5) 0.2703(4) 0.080(3) Uani 1 1 d . . . . .
H133 H 0.3455 0.1291 0.2846 0.096 Uiso 1 1 calc R . . . .
C59 C 0.9104(5) 0.4763(4) 0.3085(4) 0.081(3) Uani 1 1 d . . . . .
H59 H 0.9080 0.5163 0.3082 0.097 Uiso 1 1 calc R . . . .
C8 C 0.8893(5) -0.1283(6) 0.7775(3) 0.087(3) Uani 1 1 d . . . . .
H8A H 0.9156 -0.1348 0.7537 0.131 Uiso 1 1 calc GR . . . .
H8B H 0.8854 -0.1631 0.7943 0.131 Uiso 1 1 calc GR . . . .
H8C H 0.9038 -0.0980 0.7958 0.131 Uiso 1 1 calc GR . . . .
C80 C 0.7550(5) 0.3341(5) 0.8016(3) 0.085(3) Uani 1 1 d . . . . .
H80A H 0.7396 0.3723 0.8050 0.127 Uiso 1 1 calc GR . . . .
H80B H 0.7625 0.3177 0.8299 0.127 Uiso 1 1 calc GR . . . .
H80C H 0.7277 0.3105 0.7862 0.127 Uiso 1 1 calc GR . . . .
C138 C 0.5647(4) 0.0329(4) 0.3144(4) 0.071(2) Uani 1 1 d . . . . .
H138 H 0.5333 0.0106 0.3058 0.085 Uiso 1 1 calc R . . . .
C118 C 0.6317(6) 0.3273(5) 0.2463(4) 0.092(4) Uani 1 1 d . . . . .
H118 H 0.6288 0.3650 0.2360 0.111 Uiso 1 1 calc R . . . .
C124 C 0.8267(8) 0.3954(6) 0.1776(5) 0.112(5) Uani 1 1 d . . . . .
H124 H 0.8571 0.4215 0.1757 0.135 Uiso 1 1 calc R . . . .
C53 C 1.1508(6) 0.3131(6) 0.2484(5) 0.131(7) Uani 1 1 d D . . . .
H53 H 1.1636 0.3484 0.2338 0.157 Uiso 1 1 calc R . . . .
C123 C 0.7810(11) 0.4014(6) 0.1491(5) 0.133(8) Uani 1 1 d . . . . .
H123 H 0.7816 0.4293 0.1272 0.160 Uiso 1 1 calc R . . . .
C137 C 0.5607(4) 0.0918(4) 0.3135(4) 0.071(2) Uani 1 1 d . . . . .
C95 C 0.6135(6) 0.5470(5) 0.6649(5) 0.100(4) Uani 1 1 d . . . . .
H95 H 0.5762 0.5606 0.6695 0.121 Uiso 1 1 calc R . . . .
C92 C 0.6466(4) 0.6384(5) 0.7255(3) 0.112(4) Uani 1 1 d . U . . .
C91 C 0.5927(4) 0.6598(5) 0.7326(3) 0.126(4) Uani 1 1 d G U . . .
H91 H 0.5724 0.6768 0.7097 0.152 Uiso 1 1 calc R . . . .
C90 C 0.5685(4) 0.6564(5) 0.7731(4) 0.134(5) Uani 1 1 d G U . . .
H90 H 0.5316 0.6710 0.7779 0.160 Uiso 1 1 calc R . . . .
C89 C 0.5982(5) 0.6315(5) 0.8066(3) 0.142(6) Uani 1 1 d G U . . .
H89 H 0.5817 0.6292 0.8343 0.171 Uiso 1 1 calc R . . . .
C88 C 0.6521(5) 0.6101(6) 0.7996(3) 0.155(7) Uani 1 1 d G U . . .
H88 H 0.6725 0.5931 0.8225 0.186 Uiso 1 1 calc R . . . .
C87 C 0.6763(4) 0.6135(5) 0.7590(4) 0.126(5) Uani 1 1 d G U . . .
H87 H 0.7132 0.5989 0.7542 0.151 Uiso 1 1 calc R . . . .
C93 C 0.6716(8) 0.6373(6) 0.6832(5) 0.109(5) Uani 1 1 d . . . . .
H93 H 0.7132 0.6437 0.6866 0.130 Uiso 1 1 calc R . . . .
C40 C 0.7835(10) 0.1381(7) 0.1475(4) 0.127(7) Uani 1 1 d . . . . .
H40 H 0.8006 0.1435 0.1202 0.152 Uiso 1 1 calc R . . . .
C33 C 0.8732(8) 0.1734(6) 0.1812(4) 0.115(6) Uani 1 1 d . . . . .
H33 H 0.8693 0.2113 0.1672 0.138 Uiso 1 1 calc R . . . .
C122 C 0.7369(9) 0.3667(6) 0.1537(4) 0.115(6) Uani 1 1 d . . . . .
H122 H 0.7044 0.3716 0.1362 0.138 Uiso 1 1 calc R . . . .
C39 C 0.7285(8) 0.1187(6) 0.1495(4) 0.111(5) Uani 1 1 d . . . . .
H39 H 0.7092 0.1109 0.1234 0.133 Uiso 1 1 calc R . . . .
C132 C 0.3705(5) 0.1463(5) 0.2221(4) 0.081(3) Uani 1 1 d . . . . .
C121 C 0.7383(6) 0.3226(5) 0.1847(4) 0.092(3) Uani 1 1 d . . . . .
C126 C 0.7833(8) 0.3185(7) 0.2120(5) 0.116(5) Uani 1 1 d . . . . .
H126 H 0.7835 0.2910 0.2342 0.139 Uiso 1 1 calc R . . . .
C34 C 0.9146(8) 0.1399(8) 0.1545(4) 0.128(6) Uani 1 1 d . . . . .
H34A H 0.9487 0.1626 0.1496 0.192 Uiso 1 1 calc GR . . . .
H34B H 0.8973 0.1304 0.1269 0.192 Uiso 1 1 calc GR . . . .
H34C H 0.9248 0.1051 0.1697 0.192 Uiso 1 1 calc GR . . . .
C128 C 0.4117(8) 0.1633(9) 0.1522(5) 0.131(6) Uani 1 1 d . . . . .
H128 H 0.4368 0.1834 0.1340 0.157 Uiso 1 1 calc R . . . .
C119 C 0.6914(7) 0.2797(7) 0.1858(4) 0.112(5) Uani 1 1 d . . . . .
H119 H 0.7089 0.2413 0.1841 0.135 Uiso 1 1 calc R . . . .
C125 C 0.8293(8) 0.3553(7) 0.2070(6) 0.116(5) Uani 1 1 d . . . . .
H125 H 0.8620 0.3514 0.2244 0.140 Uiso 1 1 calc R . . . .
C47 C 1.1481(8) 0.2678(5) 0.2150(4) 0.147(5) Uani 1 1 d D U . . .
C52 C 1.0982(6) 0.2444(7) 0.1996(5) 0.171(7) Uani 1 1 d G U . . .
H52 H 1.0629 0.2570 0.2105 0.205 Uiso 1 1 calc R . . . .
C51 C 1.0999(6) 0.2024(7) 0.1684(5) 0.187(7) Uani 1 1 d G U . . .
H51 H 1.0657 0.1864 0.1580 0.224 Uiso 1 1 calc R . . . .
C50 C 1.1516(8) 0.1839(5) 0.1525(4) 0.166(6) Uani 1 1 d G U . . .
H50 H 1.1527 0.1553 0.1312 0.200 Uiso 1 1 calc R . . . .
C49 C 1.2015(6) 0.2073(6) 0.1679(5) 0.161(6) Uani 1 1 d G U . . .
H49 H 1.2368 0.1947 0.1570 0.193 Uiso 1 1 calc R . . . .
C48 C 1.1998(6) 0.2492(6) 0.1991(5) 0.164(6) Uani 1 1 d G U . . .
H48 H 1.2340 0.2652 0.2095 0.196 Uiso 1 1 calc R . . . .
C94 C 0.6503(9) 0.6785(6) 0.6501(6) 0.136(7) Uani 1 1 d . . . . .
H94A H 0.6809 0.7043 0.6419 0.204 Uiso 1 1 calc GR . . . .
H94B H 0.6188 0.7003 0.6620 0.204 Uiso 1 1 calc GR . . . .
H94C H 0.6374 0.6577 0.6247 0.204 Uiso 1 1 calc GR . . . .
C127 C 0.4103(6) 0.1743(7) 0.1953(5) 0.105(4) Uani 1 1 d . . . . .
H127 H 0.4361 0.2007 0.2073 0.126 Uiso 1 1 calc R . . . .
C54 C 1.1898(7) 0.3047(10) 0.2888(8) 0.161(9) Uani 1 1 d . . . . .
H54A H 1.1869 0.3379 0.3074 0.242 Uiso 1 1 calc R . . . .
H54B H 1.1778 0.2709 0.3045 0.242 Uiso 1 1 calc R . . . .
H54C H 1.2291 0.3001 0.2794 0.242 Uiso 1 1 calc R . . . .
C110 C 0.5300(4) 0.1784(4) 0.4761(3) 0.0594(18) Uani 1 1 d . . . . .
H11A H 0.5220 0.1471 0.4560 0.071 Uiso 1 1 calc R . . . .
H11B H 0.5007 0.1778 0.4988 0.071 Uiso 1 1 calc R . . . .
C99 C 0.5130(4) 0.3903(4) 0.6340(4) 0.077(3) Uani 1 1 d . . . . .
H99 H 0.4730 0.3874 0.6352 0.092 Uiso 1 1 calc R . . . .
C61 C 0.8719(4) 0.3854(4) 0.3275(3) 0.063(2) Uani 1 1 d . . . . .
C6 C 0.7892(5) -0.0916(5) 0.7937(3) 0.083(3) Uani 1 1 d . . . . .
C5 C 0.7638(5) -0.1331(7) 0.8185(4) 0.092(3) Uani 1 1 d . . . . .
H5A H 0.7732 -0.1716 0.8138 0.110 Uiso 1 1 calc R . . . .
C4 C 0.7244(6) -0.1191(8) 0.8507(4) 0.101(4) Uani 1 1 d . . . . .
H4 H 0.7083 -0.1482 0.8679 0.121 Uiso 1 1 calc R . . . .
C3 C 0.7092(7) -0.0647(8) 0.8574(4) 0.115(5) Uani 1 1 d . . . . .
H3 H 0.6822 -0.0554 0.8788 0.138 Uiso 1 1 calc R . . . .
C1 C 0.7736(8) -0.0369(7) 0.8009(5) 0.120(6) Uani 1 1 d . . . . .
H1 H 0.7903 -0.0078 0.7842 0.144 Uiso 1 1 calc R . . . .
C2 C 0.7336(9) -0.0224(8) 0.8326(5) 0.138(7) Uani 1 1 d . . . . .
H2 H 0.7234 0.0160 0.8369 0.165 Uiso 1 1 calc R . . . .
C131 C 0.3321(6) 0.1088(5) 0.2056(4) 0.088(3) Uani 1 1 d . . . . .
H131 H 0.3049 0.0909 0.2233 0.105 Uiso 1 1 calc R . . . .
C120 C 0.6489(11) 0.2842(15) 0.1507(6) 0.226(16) Uani 1 1 d . . . . .
H12A H 0.6202 0.2546 0.1542 0.339 Uiso 1 1 calc R . . . .
H12B H 0.6307 0.3214 0.1519 0.339 Uiso 1 1 calc R . . . .
H12C H 0.6677 0.2796 0.1229 0.339 Uiso 1 1 calc R . . . .
O24 O 1.0148(3) 0.0380(4) 0.4893(3) 0.088(2) Uani 1 1 d . . . . .
H24C H 0.9981 0.0143 0.5064 0.132 Uiso 1 1 d DG . . . .
H24D H 1.0062 0.0724 0.4967 0.132 Uiso 1 1 d DG . . . .


_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
Cu1 O1 2.343(7) . ?
Cu1 O8 2.020(6) . ?
Cu1 N4 2.005(7) . ?
Cu1 N37 1.964(8) . ?
Cu1 N38 2.056(8) . ?
Cu1 N3 2.448(8) . ?
Cu3 O5 2.301(7) . ?
Cu3 O4 2.044(7) . ?
Cu3 N24 2.004(8) . ?
Cu3 N17 1.956(8) . ?
Cu3 N23 2.258(10) . ?
Cu3 N18 2.079(8) . ?
Cu2 O2 2.065(7) . ?
Cu2 O3 2.270(7) . ?
Cu2 N14 1.987(8) . ?
Cu2 N7 1.938(8) . ?
Cu2 N8 2.097(9) . ?
Cu2 N13 2.303(8) . ?
Cu4 O6 1.998(7) . ?
Cu4 O7 2.299(7) . ?
Cu4 N27 1.922(8) . ?
Cu4 N28 1.998(10) . ?
Cu4 N33 2.300(8) . ?
Cu4 N34 2.015(8) . ?
O5 C102 1.248(11) . ?
O13 N42 1.263(11) . ?
O1 C16 1.253(10) . ?
O19 N44 1.249(11) . ?
O2 C25 1.256(11) . ?
O8 C151 1.254(11) . ?
O6 C111 1.259(12) . ?
N42 O14 1.231(10) . ?
N42 O12 1.234(11) . ?
N35 H35 0.8800 . ?
N35 C143 1.438(11) . ?
N35 C142 1.353(13) . ?
O11 N41 1.255(11) . ?
O18 N44 1.253(10) . ?
N16 H16 0.8800 . ?
N16 C70 1.465(11) . ?
N16 C71 1.293(12) . ?
N4 C15 1.375(11) . ?
N4 C11 1.328(11) . ?
O10 N41 1.215(10) . ?
O4 C71 1.267(11) . ?
O7 C142 1.231(12) . ?
N36 H36 0.8800 . ?
N36 C150 1.460(11) . ?
N36 C151 1.344(11) . ?
N37 C156 1.358(11) . ?
N37 C152 1.335(11) . ?
N44 O20 1.247(11) . ?
N15 H15 0.8800 . ?
N15 C63 1.467(12) . ?
N15 C62 1.310(13) . ?
N24 C101 1.340(11) . ?
N24 C97 1.329(13) . ?
O3 C62 1.241(11) . ?
O16 N43 1.237(12) . ?
N1 N2 1.369(11) . ?
N1 C9 1.357(13) . ?
N1 C7 1.480(11) . ?
O9 N41 1.293(11) . ?
N27 C112 1.312(13) . ?
N27 C116 1.364(12) . ?
N14 C57 1.351(13) . ?
N14 C61 1.336(12) . ?
N17 C76 1.342(12) . ?
N17 C72 1.356(12) . ?
N5 H5 0.8800 . ?
N5 C16 1.324(11) . ?
N5 C17 1.461(10) . ?
N7 C26 1.334(13) . ?
N7 C30 1.346(13) . ?
C15 C14 1.388(12) . ?
C15 C16 1.479(11) . ?
N26 H26 0.8800 . ?
N26 C111 1.331(12) . ?
N26 C110 1.492(11) . ?
O15 N43 1.271(12) . ?
O17 N43 1.231(11) . ?
N40 N39 1.342(11) . ?
N40 C159 1.473(12) . ?
N40 C158 1.371(13) . ?
N28 N29 1.353(13) . ?
N28 C117 1.359(15) . ?
N20 N19 1.351(11) . ?
N20 C79 1.496(12) . ?
N20 C78 1.342(13) . ?
N23 C96 1.345(15) . ?
N23 N22 1.334(12) . ?
N6 H6 0.8800 . ?
N6 C25 1.320(12) . ?
N6 C24 1.473(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(13) . ?
C13 C12 1.412(13) . ?
N33 N32 1.333(13) . ?
N33 C136 1.395(13) . ?
C18 C23 1.382(12) . ?
C18 C17 1.517(12) . ?
C18 C19 1.405(12) . ?
C14 H14 0.9500 . ?
N38 N39 1.321(11) . ?
N38 C157 1.378(12) . ?
N34 C141 1.335(12) . ?
N34 C137 1.340(13) . ?
N2 N3 1.339(10) . ?
N9 N8 1.314(12) . ?
N9 N10 1.382(13) . ?
C20 C21 1.394(12) . ?
C20 C19 1.403(12) . ?
C20 C24 1.508(12) . ?
N8 C31 1.351(13) . ?
N25 H25 0.8800 . ?
N25 C102 1.295(12) . ?
N25 C103 1.486(11) . ?
N45 O21 1.342(18) . ?
N45 O22 1.263(18) . ?
N45 O23 1.140(15) . ?
N3 C10 1.367(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C68 1.495(12) . ?
C148 H148 0.9500 . ?
C148 C147 1.368(14) . ?
C148 C149 1.422(13) . ?
C154 H154 0.9500 . ?
C154 C155 1.397(13) . ?
C154 C153 1.398(14) . ?
C101 C102 1.509(12) . ?
C101 C100 1.387(12) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 C146 1.519(12) . ?
C67 H67 0.9500 . ?
C67 C68 1.408(12) . ?
C67 C66 1.400(13) . ?
C155 H155 0.9500 . ?
C155 C156 1.350(13) . ?
N18 N19 1.321(11) . ?
N18 C77 1.354(12) . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
C143 C144 1.512(12) . ?
N13 N12 1.320(12) . ?
N13 C56 1.361(13) . ?
C109 H109 0.9500 . ?
C109 C104 1.379(11) . ?
C109 C108 1.401(14) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(13) . ?
C146 C145 1.399(12) . ?
C146 C147 1.401(12) . ?
C74 H74 0.9500 . ?
C74 C73 1.415(14) . ?
C74 C75 1.388(15) . ?
C81 C82 1.377(14) . ?
C81 C79 1.501(15) . ?
C81 C86 1.367(14) . ?
C145 H145 0.9500 . ?
C145 C144 1.418(11) . ?
N32 N31 1.345(12) . ?
C106 C105 1.398(12) . ?
C106 C107 1.404(12) . ?
C106 C110 1.497(12) . ?
C156 C157 1.446(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.420(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(14) . ?
N31 C135 1.364(14) . ?
N31 C133 1.468(14) . ?
C104 C105 1.377(12) . ?
C104 C103 1.517(13) . ?
C144 C149 1.368(12) . ?
C151 C152 1.498(12) . ?
C77 C76 1.472(13) . ?
C77 C78 1.369(14) . ?
C147 H147 0.9500 . ?
C26 C27 1.370(13) . ?
C26 C25 1.498(13) . ?
C73 H73 0.9500 . ?
C73 C72 1.382(13) . ?
C64 C63 1.524(12) . ?
C64 C69 1.388(12) . ?
C64 C65 1.414(12) . ?
C149 H149 0.9500 . ?
C85 H85 0.9500 . ?
C85 C84 1.363(17) . ?
C85 C86 1.389(16) . ?
C76 C75 1.365(13) . ?
C142 C141 1.496(12) . ?
C79 H79 1.0000 . ?
C79 C80 1.520(14) . ?
C83 H83 0.9500 . ?
C83 C84 1.428(17) . ?
C10 C11 1.445(13) . ?
C75 H75 0.9500 . ?
C105 H105 0.9500 . ?
C96 C97 1.450(15) . ?
C96 C95 1.352(16) . ?
N10 C32 1.355(16) . ?
N10 C33 1.477(15) . ?
C112 C111 1.514(13) . ?
C112 C113 1.381(14) . ?
C97 C98 1.364(15) . ?
C107 H107 0.9500 . ?
C107 C108 1.369(13) . ?
N29 N30 1.334(14) . ?
C11 C12 1.377(14) . ?
C152 C153 1.375(13) . ?
C157 C158 1.394(13) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C68 C69 1.393(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C100 H100 0.9500 . ?
C100 C99 1.386(14) . ?
C78 H78 0.9500 . ?
C12 H12 0.9500 . ?
N22 N21 1.327(14) . ?
C84 H84 0.9500 . ?
C19 H19 0.9500 . ?
C159 H159 1.0000 . ?
C159 C161 1.510(18) . ?
C159 C160 1.498(15) . ?
N12 N11 1.392(12) . ?
C66 H66 0.9500 . ?
C66 C65 1.381(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C163 H163 0.9500 . ?
C163 C164 1.36(2) . ?
C163 C162 1.38(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.401(15) . ?
C69 H69 0.9500 . ?
C153 H153 0.9500 . ?
N21 C95 1.358(17) . ?
N21 C93 1.539(16) . ?
C158 H158 0.9500 . ?
C86 H86 0.9500 . ?
C141 C140 1.376(13) . ?
C71 C72 1.489(13) . ?
C7 H7 1.0000 . ?
C7 C8 1.572(15) . ?
C7 C6 1.515(15) . ?
N11 C55 1.331(16) . ?
N11 C53 1.504(15) . ?
C62 C61 1.492(12) . ?
N30 C118 1.352(17) . ?
N30 C119 1.522(14) . ?
C161 C166 1.398(17) . ?
C161 C162 1.404(15) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C140 H140 0.9500 . ?
C140 C139 1.381(14) . ?
C65 H65 0.9500 . ?
C98 H98 0.9500 . ?
C98 C99 1.406(15) . ?
C31 C30 1.451(14) . ?
C31 C32 1.361(15) . ?
C22 H22 0.9500 . ?
C130 H130 0.9500 . ?
C130 C129 1.36(2) . ?
C130 C131 1.445(18) . ?
C117 C116 1.477(15) . ?
C117 C118 1.391(16) . ?
C164 H164 0.9500 . ?
C164 C165 1.372(18) . ?
C139 H139 0.9500 . ?
C139 C138 1.342(15) . ?
C116 C115 1.381(14) . ?
C60 H60 0.9500 . ?
C60 C59 1.400(15) . ?
C60 C61 1.399(13) . ?
C115 H115 0.9500 . ?
C115 C114 1.405(17) . ?
C30 C29 1.394(14) . ?
C135 H135 0.9500 . ?
C135 C136 1.384(14) . ?
C129 H129 0.9500 . ?
C129 C128 1.41(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C113 H113 0.9500 . ?
C113 C114 1.379(15) . ?
C136 C137 1.445(14) . ?
C57 C56 1.462(15) . ?
C57 C58 1.405(15) . ?
C56 C55 1.380(16) . ?
C29 H29 0.9500 . ?
C29 C28 1.374(17) . ?
C28 H28 0.9500 . ?
C32 H32 0.9500 . ?
C166 H166 0.9500 . ?
C166 C165 1.375(19) . ?
C108 H108 0.9500 . ?
C162 H162 0.9500 . ?
C36 H36A 0.9500 . ?
C36 C37 1.40(2) . ?
C36 C35 1.394(19) . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C134 C133 1.509(16) . ?
C114 H114 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.433(18) . ?
C38 C39 1.39(2) . ?
C37 H37 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.388(17) . ?
C165 H165 0.9500 . ?
C35 C40 1.444(19) . ?
C35 C33 1.47(2) . ?
C55 H55 0.9500 . ?
C133 H133 1.0000 . ?
C133 C132 1.532(17) . ?
C59 H59 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C138 H138 0.9500 . ?
C138 C137 1.396(14) . ?
C118 H118 0.9500 . ?
C124 H124 0.9500 . ?
C124 C123 1.41(3) . ?
C124 C125 1.32(2) . ?
C53 H53 1.0000 . ?
C53 C47 1.497(13) . ?
C53 C54 1.57(3) . ?
C123 H123 0.9500 . ?
C123 C122 1.34(3) . ?
C95 H95 0.9500 . ?
C92 C91 1.3900 . ?
C92 C87 1.3900 . ?
C92 C93 1.447(16) . ?
C91 H91 0.9500 . ?
C91 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 H87 0.9500 . ?
C93 H93 1.0000 . ?
C93 C94 1.51(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.38(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.51(2) . ?
C122 H122 0.9500 . ?
C122 C121 1.423(17) . ?
C39 H39 0.9500 . ?
C132 C127 1.424(17) . ?
C132 C131 1.369(16) . ?
C121 C126 1.37(2) . ?
C121 C119 1.503(18) . ?
C126 H126 0.9500 . ?
C126 C125 1.40(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C128 H128 0.9500 . ?
C128 C127 1.37(2) . ?
C119 H119 1.0000 . ?
C119 C120 1.49(3) . ?
C125 H125 0.9500 . ?
C47 C52 1.3900 . ?
C47 C48 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C48 H48 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C127 H127 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C99 H99 0.9500 . ?
C6 C5 1.385(16) . ?
C6 C1 1.365(19) . ?
C5 H5A 0.9500 . ?
C5 C4 1.410(18) . ?
C4 H4 0.9500 . ?
C4 C3 1.35(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.39(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.41(2) . ?
C2 H2 0.9500 . ?
C131 H131 0.9500 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
O24 H24C 0.8699 . ?
O24 H24D 0.8700 . ?

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
O1 Cu1 N3 151.1(2) . . ?
O8 Cu1 O1 88.4(2) . . ?
O8 Cu1 N38 159.2(3) . . ?
O8 Cu1 N3 98.9(3) . . ?
N4 Cu1 O1 76.7(2) . . ?
N4 Cu1 O8 91.4(3) . . ?
N4 Cu1 N38 109.4(3) . . ?
N4 Cu1 N3 75.2(3) . . ?
N37 Cu1 O1 105.1(3) . . ?
N37 Cu1 O8 79.6(3) . . ?
N37 Cu1 N4 170.8(3) . . ?
N37 Cu1 N38 79.6(3) . . ?
N37 Cu1 N3 103.7(3) . . ?
N38 Cu1 O1 95.3(3) . . ?
N38 Cu1 N3 87.7(3) . . ?
O4 Cu3 O5 91.5(3) . . ?
O4 Cu3 N23 91.3(3) . . ?
O4 Cu3 N18 158.5(3) . . ?
N24 Cu3 O5 76.1(3) . . ?
N24 Cu3 O4 91.0(3) . . ?
N24 Cu3 N23 77.1(3) . . ?
N24 Cu3 N18 110.5(3) . . ?
N17 Cu3 O5 111.9(3) . . ?
N17 Cu3 O4 80.0(3) . . ?
N17 Cu3 N24 167.8(3) . . ?
N17 Cu3 N23 94.9(3) . . ?
N17 Cu3 N18 78.8(3) . . ?
N23 Cu3 O5 153.1(3) . . ?
N18 Cu3 O5 93.6(3) . . ?
N18 Cu3 N23 93.5(3) . . ?
O2 Cu2 O3 87.8(3) . . ?
O2 Cu2 N8 157.7(3) . . ?
O2 Cu2 N13 95.4(3) . . ?
O3 Cu2 N13 154.3(3) . . ?
N14 Cu2 O2 95.0(3) . . ?
N14 Cu2 O3 76.4(3) . . ?
N14 Cu2 N8 107.2(3) . . ?
N14 Cu2 N13 78.0(3) . . ?
N7 Cu2 O2 79.0(3) . . ?
N7 Cu2 O3 107.1(3) . . ?
N7 Cu2 N14 172.8(3) . . ?
N7 Cu2 N8 78.9(3) . . ?
N7 Cu2 N13 98.5(3) . . ?
N8 Cu2 O3 95.6(3) . . ?
N8 Cu2 N13 91.0(3) . . ?
O6 Cu4 O7 91.7(3) . . ?
O6 Cu4 N28 160.0(3) . . ?
O6 Cu4 N33 91.0(3) . . ?
O6 Cu4 N34 90.9(3) . . ?
O7 Cu4 N33 153.6(3) . . ?
N27 Cu4 O6 80.0(3) . . ?
N27 Cu4 O7 110.4(3) . . ?
N27 Cu4 N28 80.4(4) . . ?
N27 Cu4 N33 95.9(3) . . ?
N27 Cu4 N34 169.1(3) . . ?
N28 Cu4 O7 91.1(3) . . ?
N28 Cu4 N33 95.3(4) . . ?
N28 Cu4 N34 109.0(4) . . ?
N34 Cu4 O7 75.7(3) . . ?
N34 Cu4 N33 78.1(3) . . ?
C102 O5 Cu3 110.0(6) . . ?
C16 O1 Cu1 108.0(5) . . ?
C25 O2 Cu2 113.5(6) . . ?
C151 O8 Cu1 113.6(6) . . ?
C111 O6 Cu4 114.1(6) . . ?
O14 N42 O13 119.7(8) . . ?
O14 N42 O12 120.5(9) . . ?
O12 N42 O13 119.8(8) . . ?
C143 N35 H35 118.9 . . ?
C142 N35 H35 118.9 . . ?
C142 N35 C143 122.2(8) . . ?
C70 N16 H16 118.6 . . ?
C71 N16 H16 118.6 . . ?
C71 N16 C70 122.8(8) . . ?
C15 N4 Cu1 117.4(5) . . ?
C11 N4 Cu1 120.9(6) . . ?
C11 N4 C15 120.0(7) . . ?
C71 O4 Cu3 114.1(6) . . ?
C142 O7 Cu4 109.3(6) . . ?
C150 N36 H36 119.0 . . ?
C151 N36 H36 119.0 . . ?
C151 N36 C150 122.1(8) . . ?
C156 N37 Cu1 119.8(6) . . ?
C152 N37 Cu1 118.2(6) . . ?
C152 N37 C156 122.0(8) . . ?
O19 N44 O18 120.2(9) . . ?
O20 N44 O19 119.5(8) . . ?
O20 N44 O18 120.3(9) . . ?
C63 N15 H15 118.5 . . ?
C62 N15 H15 118.5 . . ?
C62 N15 C63 123.0(8) . . ?
C101 N24 Cu3 119.7(6) . . ?
C97 N24 Cu3 119.3(7) . . ?
C97 N24 C101 120.0(8) . . ?
C62 O3 Cu2 110.6(6) . . ?
N2 N1 C7 118.3(8) . . ?
C9 N1 N2 111.9(8) . . ?
C9 N1 C7 129.7(8) . . ?
C112 N27 Cu4 119.3(7) . . ?
C112 N27 C116 120.9(9) . . ?
C116 N27 Cu4 119.4(7) . . ?
C57 N14 Cu2 119.4(7) . . ?
C61 N14 Cu2 118.8(6) . . ?
C61 N14 C57 120.9(8) . . ?
C76 N17 Cu3 120.6(7) . . ?
C76 N17 C72 121.7(8) . . ?
C72 N17 Cu3 116.9(7) . . ?
C16 N5 H5 119.1 . . ?
C16 N5 C17 121.7(7) . . ?
C17 N5 H5 119.1 . . ?
C26 N7 Cu2 119.2(6) . . ?
C26 N7 C30 120.6(8) . . ?
C30 N7 Cu2 120.1(7) . . ?
N4 C15 C14 120.3(8) . . ?
N4 C15 C16 113.7(7) . . ?
C14 C15 C16 126.0(8) . . ?
C111 N26 H26 120.7 . . ?
C111 N26 C110 118.6(8) . . ?
C110 N26 H26 120.7 . . ?
N39 N40 C159 120.4(8) . . ?
N39 N40 C158 112.5(8) . . ?
C158 N40 C159 126.9(9) . . ?
N29 N28 Cu4 133.9(8) . . ?
N29 N28 C117 112.0(10) . . ?
C117 N28 Cu4 114.0(7) . . ?
N19 N20 C79 120.8(8) . . ?
C78 N20 N19 112.7(8) . . ?
C78 N20 C79 126.3(8) . . ?
C96 N23 Cu3 108.6(7) . . ?
N22 N23 Cu3 141.5(8) . . ?
N22 N23 C96 109.5(9) . . ?
C25 N6 H6 119.6 . . ?
C25 N6 C24 120.8(8) . . ?
C24 N6 H6 119.6 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 119.0(9) . . ?
C12 C13 H13 120.5 . . ?
N32 N33 Cu4 143.7(7) . . ?
N32 N33 C136 109.5(8) . . ?
C136 N33 Cu4 105.3(6) . . ?
C23 C18 C17 119.6(8) . . ?
C23 C18 C19 119.2(8) . . ?
C19 C18 C17 121.2(7) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.8(9) . . ?
C13 C14 H14 120.1 . . ?
O11 N41 O9 117.4(8) . . ?
O10 N41 O11 123.8(8) . . ?
O10 N41 O9 118.7(9) . . ?
N39 N38 Cu1 137.6(6) . . ?
N39 N38 C157 110.7(8) . . ?
C157 N38 Cu1 111.7(6) . . ?
C141 N34 Cu4 120.1(6) . . ?
C141 N34 C137 119.9(8) . . ?
C137 N34 Cu4 119.0(7) . . ?
N3 N2 N1 105.7(8) . . ?
N8 N9 N10 103.7(9) . . ?
C21 C20 C19 118.1(8) . . ?
C21 C20 C24 121.6(8) . . ?
C19 C20 C24 119.9(8) . . ?
O16 N43 O15 118.7(9) . . ?
O17 N43 O16 121.5(9) . . ?
O17 N43 O15 119.7(9) . . ?
N9 N8 Cu2 136.7(7) . . ?
N9 N8 C31 111.7(9) . . ?
C31 N8 Cu2 111.4(7) . . ?
C102 N25 H25 118.8 . . ?
C102 N25 C103 122.3(7) . . ?
C103 N25 H25 118.8 . . ?
O22 N45 O21 115.7(14) . . ?
O23 N45 O21 120.0(18) . . ?
O23 N45 O22 124.1(19) . . ?
N2 N3 Cu1 143.5(6) . . ?
N2 N3 C10 108.6(8) . . ?
C10 N3 Cu1 104.7(6) . . ?
O1 C16 N5 123.5(8) . . ?
O1 C16 C15 120.5(8) . . ?
N5 C16 C15 115.9(7) . . ?
N16 C70 H70A 109.6 . . ?
N16 C70 H70B 109.6 . . ?
N16 C70 C68 110.3(7) . . ?
H70A C70 H70B 108.1 . . ?
C68 C70 H70A 109.6 . . ?
C68 C70 H70B 109.6 . . ?
C147 C148 H148 120.0 . . ?
C147 C148 C149 120.0(9) . . ?
C149 C148 H148 120.0 . . ?
C155 C154 H154 120.1 . . ?
C155 C154 C153 119.7(9) . . ?
C153 C154 H154 120.1 . . ?
N24 C101 C102 113.3(8) . . ?
N24 C101 C100 121.5(8) . . ?
C100 C101 C102 125.2(8) . . ?
N36 C150 H15A 109.5 . . ?
N36 C150 H15B 109.5 . . ?
N36 C150 C146 110.8(7) . . ?
H15A C150 H15B 108.1 . . ?
C146 C150 H15A 109.5 . . ?
C146 C150 H15B 109.5 . . ?
O5 C102 N25 125.3(9) . . ?
O5 C102 C101 118.6(8) . . ?
N25 C102 C101 116.1(8) . . ?
C68 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.6(8) . . ?
C154 C155 H155 120.3 . . ?
C156 C155 C154 119.4(9) . . ?
C156 C155 H155 120.3 . . ?
N19 N18 Cu3 137.5(7) . . ?
N19 N18 C77 110.2(8) . . ?
C77 N18 Cu3 112.2(6) . . ?
N35 C143 H14A 109.1 . . ?
N35 C143 H14B 109.1 . . ?
N35 C143 C144 112.5(7) . . ?
H14A C143 H14B 107.8 . . ?
C144 C143 H14A 109.1 . . ?
C144 C143 H14B 109.1 . . ?
N12 N13 Cu2 141.7(6) . . ?
N12 N13 C56 110.2(8) . . ?
C56 N13 Cu2 107.4(7) . . ?
C104 C109 H109 120.6 . . ?
C104 C109 C108 118.9(8) . . ?
C108 C109 H109 120.6 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.1(9) . . ?
C22 C23 H23 120.0 . . ?
C145 C146 C150 119.4(8) . . ?
C145 C146 C147 118.5(8) . . ?
C147 C146 C150 122.0(8) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C75 C74 C73 120.7(9) . . ?
C82 C81 C79 118.8(9) . . ?
C86 C81 C82 118.2(10) . . ?
C86 C81 C79 123.0(9) . . ?
C146 C145 H145 119.5 . . ?
C146 C145 C144 121.0(8) . . ?
C144 C145 H145 119.5 . . ?
N33 N32 N31 105.3(8) . . ?
C105 C106 C107 117.3(8) . . ?
C105 C106 C110 120.8(8) . . ?
C107 C106 C110 121.8(8) . . ?
N37 C156 C157 110.6(8) . . ?
C155 C156 N37 120.1(9) . . ?
C155 C156 C157 129.3(8) . . ?
N1 C9 H9 128.1 . . ?
N1 C9 C10 103.9(8) . . ?
C10 C9 H9 128.1 . . ?
C81 C82 H82 119.0 . . ?
C81 C82 C83 122.1(11) . . ?
C83 C82 H82 119.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(8) . . ?
C22 C21 H21 119.8 . . ?
N18 N19 N20 104.8(8) . . ?
N32 N31 C135 113.9(9) . . ?
N32 N31 C133 120.6(9) . . ?
C135 N31 C133 125.1(9) . . ?
C109 C104 C103 119.5(8) . . ?
C105 C104 C109 120.0(8) . . ?
C105 C104 C103 120.5(7) . . ?
C145 C144 C143 120.5(7) . . ?
C149 C144 C143 120.5(8) . . ?
C149 C144 C145 119.0(8) . . ?
O8 C151 N36 121.6(8) . . ?
O8 C151 C152 119.0(8) . . ?
N36 C151 C152 119.3(8) . . ?
N38 N39 N40 105.9(7) . . ?
N18 C77 C76 117.3(8) . . ?
N18 C77 C78 108.4(8) . . ?
C78 C77 C76 134.4(9) . . ?
C148 C147 C146 121.1(8) . . ?
C148 C147 H147 119.5 . . ?
C146 C147 H147 119.5 . . ?
N7 C26 C27 121.5(9) . . ?
N7 C26 C25 110.1(8) . . ?
C27 C26 C25 128.4(9) . . ?
C74 C73 H73 121.1 . . ?
C72 C73 C74 117.8(9) . . ?
C72 C73 H73 121.1 . . ?
C69 C64 C63 121.0(7) . . ?
C69 C64 C65 119.8(8) . . ?
C65 C64 C63 119.2(8) . . ?
C148 C149 H149 119.8 . . ?
C144 C149 C148 120.3(9) . . ?
C144 C149 H149 119.8 . . ?
C84 C85 H85 119.1 . . ?
C84 C85 C86 121.8(11) . . ?
C86 C85 H85 119.1 . . ?
N17 C76 C77 110.3(8) . . ?
N17 C76 C75 121.5(9) . . ?
C75 C76 C77 128.1(9) . . ?
N35 C142 C141 116.8(8) . . ?
O7 C142 N35 122.6(9) . . ?
O7 C142 C141 120.6(9) . . ?
N20 C79 C81 111.6(8) . . ?
N20 C79 H79 107.0 . . ?
N20 C79 C80 111.6(9) . . ?
C81 C79 H79 107.0 . . ?
C81 C79 C80 112.2(9) . . ?
C80 C79 H79 107.0 . . ?
C82 C83 H83 121.0 . . ?
C82 C83 C84 118.0(11) . . ?
C84 C83 H83 121.0 . . ?
N3 C10 C9 109.8(9) . . ?
N3 C10 C11 118.5(8) . . ?
C9 C10 C11 131.3(9) . . ?
C74 C75 H75 120.9 . . ?
C76 C75 C74 118.2(9) . . ?
C76 C75 H75 120.9 . . ?
C106 C105 H105 119.0 . . ?
C104 C105 C106 121.9(8) . . ?
C104 C105 H105 119.0 . . ?
N23 C96 C97 118.5(10) . . ?
N23 C96 C95 109.0(11) . . ?
C95 C96 C97 132.4(12) . . ?
N9 N10 C33 119.6(11) . . ?
C32 N10 N9 112.0(9) . . ?
C32 N10 C33 128.3(11) . . ?
N27 C112 C111 109.0(8) . . ?
N27 C112 C113 123.4(9) . . ?
C113 C112 C111 127.6(10) . . ?
N24 C97 C96 115.4(9) . . ?
N24 C97 C98 121.6(10) . . ?
C98 C97 C96 122.9(10) . . ?
C106 C107 H107 119.6 . . ?
C108 C107 C106 120.8(9) . . ?
C108 C107 H107 119.6 . . ?
N30 N29 N28 103.2(10) . . ?
N4 C11 C10 117.0(8) . . ?
N4 C11 C12 121.9(8) . . ?
C12 C11 C10 121.0(9) . . ?
N37 C152 C151 109.1(8) . . ?
N37 C152 C153 120.5(8) . . ?
C153 C152 C151 130.4(8) . . ?
N38 C157 C156 118.1(8) . . ?
N38 C157 C158 107.0(8) . . ?
C158 C157 C156 134.8(9) . . ?
N25 C103 C104 113.0(7) . . ?
N25 C103 H10A 109.0 . . ?
N25 C103 H10B 109.0 . . ?
C104 C103 H10A 109.0 . . ?
C104 C103 H10B 109.0 . . ?
H10A C103 H10B 107.8 . . ?
C67 C68 C70 119.9(8) . . ?
C69 C68 C70 120.5(8) . . ?
C69 C68 C67 119.4(8) . . ?
N5 C17 C18 113.1(7) . . ?
N5 C17 H17A 109.0 . . ?
N5 C17 H17B 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
O6 C111 N26 121.7(9) . . ?
O6 C111 C112 117.0(9) . . ?
N26 C111 C112 121.3(9) . . ?
C101 C100 H100 120.4 . . ?
C99 C100 C101 119.2(9) . . ?
C99 C100 H100 120.4 . . ?
N20 C78 C77 103.9(8) . . ?
N20 C78 H78 128.1 . . ?
C77 C78 H78 128.1 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.8(9) . . ?
C11 C12 H12 120.6 . . ?
N21 N22 N23 105.2(9) . . ?
C85 C84 C83 118.5(11) . . ?
C85 C84 H84 120.8 . . ?
C83 C84 H84 120.8 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(8) . . ?
C20 C19 H19 119.4 . . ?
N40 C159 H159 107.5 . . ?
N40 C159 C161 110.0(9) . . ?
N40 C159 C160 111.2(9) . . ?
C161 C159 H159 107.5 . . ?
C160 C159 H159 107.5 . . ?
C160 C159 C161 112.8(10) . . ?
N13 N12 N11 104.8(8) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 C67 120.9(8) . . ?
C65 C66 H66 119.6 . . ?
N15 C63 C64 113.9(7) . . ?
N15 C63 H63A 108.8 . . ?
N15 C63 H63B 108.8 . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C164 C163 H163 120.1 . . ?
C164 C163 C162 119.8(12) . . ?
C162 C163 H163 120.1 . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.2(10) . . ?
C28 C27 H27 120.9 . . ?
O2 C25 N6 123.2(9) . . ?
O2 C25 C26 117.6(9) . . ?
N6 C25 C26 119.3(8) . . ?
C64 C69 C68 120.8(8) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C154 C153 H153 120.9 . . ?
C152 C153 C154 118.3(9) . . ?
C152 C153 H153 120.9 . . ?
N22 N21 C95 112.5(10) . . ?
N22 N21 C93 119.5(11) . . ?
C95 N21 C93 128.0(12) . . ?
N40 C158 C157 103.8(8) . . ?
N40 C158 H158 128.1 . . ?
C157 C158 H158 128.1 . . ?
C81 C86 C85 121.5(10) . . ?
C81 C86 H86 119.2 . . ?
C85 C86 H86 119.2 . . ?
N34 C141 C142 112.1(8) . . ?
N34 C141 C140 121.8(9) . . ?
C140 C141 C142 125.9(9) . . ?
N16 C71 C72 120.9(8) . . ?
O4 C71 N16 121.7(8) . . ?
O4 C71 C72 117.3(8) . . ?
N1 C7 H7 108.0 . . ?
N1 C7 C8 108.1(9) . . ?
N1 C7 C6 111.8(9) . . ?
C8 C7 H7 108.0 . . ?
C6 C7 H7 108.0 . . ?
C6 C7 C8 112.9(9) . . ?
N12 N11 C53 118.3(10) . . ?
C55 N11 N12 111.8(9) . . ?
C55 N11 C53 129.7(10) . . ?
N15 C62 C61 117.1(8) . . ?
O3 C62 N15 124.7(8) . . ?
O3 C62 C61 118.2(9) . . ?
N29 N30 C118 114.2(9) . . ?
N29 N30 C119 115.1(11) . . ?
C118 N30 C119 130.6(12) . . ?
C166 C161 C159 123.6(9) . . ?
C166 C161 C162 115.8(12) . . ?
C162 C161 C159 120.5(12) . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C141 C140 H140 120.8 . . ?
C141 C140 C139 118.5(9) . . ?
C139 C140 H140 120.8 . . ?
C64 C65 H65 120.2 . . ?
C66 C65 C64 119.5(9) . . ?
C66 C65 H65 120.2 . . ?
C97 C98 H98 119.9 . . ?
C97 C98 C99 120.2(10) . . ?
C99 C98 H98 119.9 . . ?
N8 C31 C30 117.0(9) . . ?
N8 C31 C32 108.5(10) . . ?
C32 C31 C30 134.3(10) . . ?
C23 C22 C21 121.0(8) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C129 C130 H130 119.5 . . ?
C129 C130 C131 121.0(14) . . ?
C131 C130 H130 119.5 . . ?
N28 C117 C116 115.4(10) . . ?
N28 C117 C118 106.1(11) . . ?
C118 C117 C116 138.4(12) . . ?
C163 C164 H164 120.3 . . ?
C163 C164 C165 119.4(16) . . ?
C165 C164 H164 120.3 . . ?
C140 C139 H139 120.2 . . ?
C138 C139 C140 119.5(9) . . ?
C138 C139 H139 120.2 . . ?
N27 C116 C117 110.1(9) . . ?
N27 C116 C115 119.8(10) . . ?
C115 C116 C117 130.1(10) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 H60 120.6 . . ?
C61 C60 C59 118.8(10) . . ?
C116 C115 H115 121.0 . . ?
C116 C115 C114 118.1(10) . . ?
C114 C115 H115 121.0 . . ?
N7 C30 C31 111.8(9) . . ?
N7 C30 C29 121.3(10) . . ?
C29 C30 C31 126.8(10) . . ?
N31 C135 H135 128.4 . . ?
N31 C135 C136 103.2(9) . . ?
C136 C135 H135 128.4 . . ?
C130 C129 H129 119.8 . . ?
C130 C129 C128 120.4(15) . . ?
C128 C129 H129 119.8 . . ?
N6 C24 C20 109.5(7) . . ?
N6 C24 H24A 109.8 . . ?
N6 C24 H24B 109.8 . . ?
C20 C24 H24A 109.8 . . ?
C20 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C112 C113 H113 121.8 . . ?
C114 C113 C112 116.4(10) . . ?
C114 C113 H113 121.8 . . ?
N33 C136 C137 120.0(9) . . ?
C135 C136 N33 108.1(9) . . ?
C135 C136 C137 131.9(10) . . ?
N14 C57 C56 115.9(9) . . ?
N14 C57 C58 121.1(10) . . ?
C58 C57 C56 123.0(10) . . ?
N13 C56 C57 118.4(9) . . ?
N13 C56 C55 108.5(10) . . ?
C55 C56 C57 133.1(11) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 C30 117.7(10) . . ?
C28 C29 H29 121.2 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(10) . . ?
C29 C28 H28 119.7 . . ?
N10 C32 C31 104.1(10) . . ?
N10 C32 H32 127.9 . . ?
C31 C32 H32 127.9 . . ?
C161 C166 H166 119.5 . . ?
C165 C166 C161 121.0(11) . . ?
C165 C166 H166 119.5 . . ?
C109 C108 H108 119.6 . . ?
C107 C108 C109 120.8(8) . . ?
C107 C108 H108 119.6 . . ?
C163 C162 C161 122.5(13) . . ?
C163 C162 H162 118.7 . . ?
C161 C162 H162 118.7 . . ?
N17 C72 C73 120.1(9) . . ?
N17 C72 C71 111.2(8) . . ?
C73 C72 C71 128.6(9) . . ?
C37 C36 H36A 120.8 . . ?
C35 C36 H36A 120.8 . . ?
C35 C36 C37 118.4(13) . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C133 C134 H13A 109.5 . . ?
C133 C134 H13B 109.5 . . ?
C133 C134 H13C 109.5 . . ?
C115 C114 H114 119.3 . . ?
C113 C114 C115 121.4(10) . . ?
C113 C114 H114 119.3 . . ?
C37 C38 H38 122.9 . . ?
C39 C38 H38 122.9 . . ?
C39 C38 C37 114.2(17) . . ?
C36 C37 C38 125.4(15) . . ?
C36 C37 H37 117.3 . . ?
C38 C37 H37 117.3 . . ?
C57 C58 H58 120.9 . . ?
C59 C58 C57 118.1(10) . . ?
C59 C58 H58 120.9 . . ?
C164 C165 C166 121.4(15) . . ?
C164 C165 H165 119.3 . . ?
C166 C165 H165 119.3 . . ?
C36 C35 C40 117.4(16) . . ?
C36 C35 C33 123.5(12) . . ?
C40 C35 C33 119.1(13) . . ?
N11 C55 C56 104.7(10) . . ?
N11 C55 H55 127.6 . . ?
C56 C55 H55 127.6 . . ?
N31 C133 C134 111.7(10) . . ?
N31 C133 H133 108.4 . . ?
N31 C133 C132 108.0(9) . . ?
C134 C133 H133 108.4 . . ?
C134 C133 C132 111.9(10) . . ?
C132 C133 H133 108.4 . . ?
C60 C59 H59 120.1 . . ?
C58 C59 C60 119.8(9) . . ?
C58 C59 H59 120.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C139 C138 H138 119.8 . . ?
C139 C138 C137 120.4(9) . . ?
C137 C138 H138 119.8 . . ?
N30 C118 C117 104.4(11) . . ?
N30 C118 H118 127.8 . . ?
C117 C118 H118 127.8 . . ?
C123 C124 H124 118.4 . . ?
C125 C124 H124 118.4 . . ?
C125 C124 C123 123.3(17) . . ?
N11 C53 H53 107.1 . . ?
N11 C53 C54 101.7(13) . . ?
C47 C53 N11 113.8(13) . . ?
C47 C53 H53 107.1 . . ?
C47 C53 C54 119.5(15) . . ?
C54 C53 H53 107.1 . . ?
C124 C123 H123 121.0 . . ?
C122 C123 C124 118.0(15) . . ?
C122 C123 H123 121.0 . . ?
N34 C137 C136 115.8(9) . . ?
N34 C137 C138 119.8(9) . . ?
C138 C137 C136 124.3(9) . . ?
C96 C95 N21 103.7(12) . . ?
C96 C95 H95 128.1 . . ?
N21 C95 H95 128.1 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 C93 121.7(11) . . ?
C87 C92 C93 118.1(11) . . ?
C92 C91 H91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C92 C87 H87 120.0 . . ?
C88 C87 C92 120.0 . . ?
C88 C87 H87 120.0 . . ?
N21 C93 H93 107.7 . . ?
C92 C93 N21 103.3(10) . . ?
C92 C93 H93 107.7 . . ?
C92 C93 C94 118.5(14) . . ?
C94 C93 N21 111.3(13) . . ?
C94 C93 H93 107.7 . . ?
C35 C40 H40 119.0 . . ?
C39 C40 C35 122.0(15) . . ?
C39 C40 H40 119.0 . . ?
N10 C33 H33 106.8 . . ?
N10 C33 C34 109.5(15) . . ?
C35 C33 N10 109.3(11) . . ?
C35 C33 H33 106.8 . . ?
C35 C33 C34 117.1(12) . . ?
C34 C33 H33 106.8 . . ?
C123 C122 H122 119.8 . . ?
C123 C122 C121 120.4(19) . . ?
C121 C122 H122 119.8 . . ?
C38 C39 H39 118.7 . . ?
C40 C39 C38 122.6(14) . . ?
C40 C39 H39 118.7 . . ?
C127 C132 C133 120.1(11) . . ?
C131 C132 C133 118.6(11) . . ?
C131 C132 C127 121.3(12) . . ?
C122 C121 C119 119.6(16) . . ?
C126 C121 C122 119.4(15) . . ?
C126 C121 C119 120.9(13) . . ?
C121 C126 H126 120.3 . . ?
C121 C126 C125 119.5(15) . . ?
C125 C126 H126 120.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C129 C128 H128 120.4 . . ?
C127 C128 C129 119.2(15) . . ?
C127 C128 H128 120.4 . . ?
N30 C119 H119 107.8 . . ?
C121 C119 N30 110.6(11) . . ?
C121 C119 H119 107.8 . . ?
C120 C119 N30 106.9(15) . . ?
C120 C119 C121 115.6(16) . . ?
C120 C119 H119 107.8 . . ?
C124 C125 C126 119.1(18) . . ?
C124 C125 H125 120.4 . . ?
C126 C125 H125 120.4 . . ?
C52 C47 C53 124.1(13) . . ?
C52 C47 C48 120.0 . . ?
C48 C47 C53 115.9(13) . . ?
C47 C52 H52 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C132 C127 H127 119.9 . . ?
C128 C127 C132 120.2(14) . . ?
C128 C127 H127 119.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N26 C110 C106 111.4(7) . . ?
N26 C110 H11A 109.3 . . ?
N26 C110 H11B 109.3 . . ?
C106 C110 H11A 109.3 . . ?
C106 C110 H11B 109.3 . . ?
H11A C110 H11B 108.0 . . ?
C100 C99 C98 117.4(9) . . ?
C100 C99 H99 121.3 . . ?
C98 C99 H99 121.3 . . ?
N14 C61 C62 113.7(8) . . ?
N14 C61 C60 120.9(9) . . ?
C60 C61 C62 125.4(9) . . ?
C5 C6 C7 117.5(12) . . ?
C1 C6 C7 124.9(11) . . ?
C1 C6 C5 117.5(13) . . ?
C6 C5 H5A 119.3 . . ?
C6 C5 C4 121.3(15) . . ?
C4 C5 H5A 119.3 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(14) . . ?
C3 C4 H4 119.8 . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.4(14) . . ?
C2 C3 H3 120.3 . . ?
C6 C1 H1 119.1 . . ?
C6 C1 C2 121.9(15) . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.5(16) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C130 C131 H131 121.3 . . ?
C132 C131 C130 117.4(13) . . ?
C132 C131 H131 121.3 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
H24C O24 H24D 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_CHEMW03_Cu4H214NO38         
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: Three of the eight unique nitrate anions could not be located from
the difference Fourier map and were treated with the SQUEEZE routine along
with the remainder of the lattice solvent. As these moieties are demonstrated
to be present by charge balance considerations and through supporting 
methods, the additional N3O9 contribution has been added to the chemical 
formula.
;
_vrf_PLAT341_Cu4H214NO38         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01618 Ang.  
RESPONSE: This is an inevitable consequence of the >250 unique atoms in
this chiral structure and instrument limitations preventing data 
collection beyond 0.83 Angstroms on Cu Ka radiation, giving a poor
data:parameter ratio.
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1905245'
loop_
_audit_author_name
_audit_author_address
'Chris Hawes'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-24 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2017-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H34 N4 O2 Si2)'
_chemical_formula_sum            'C60 H68 N8 O4 Si4'
_chemical_formula_weight         1077.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7552(4)
_cell_length_b                   13.6950(4)
_cell_length_c                   20.8774(6)
_cell_angle_alpha                102.4020(10)
_cell_angle_beta                 98.165(2)
_cell_angle_gamma                106.5800(10)
_cell_volume                     3070.98(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.74
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.510
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1239 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.7571. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35417
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.913
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10172
_reflns_number_total             11490
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         11490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1150P)²+0.5650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C19(H19A,H19B), C49(H49A,H49B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N4(H4), N2(H2), N8(H8), C4(H4A), C34(H34), C10(H10), C24(H24),
 C22(H22), C36(H36), C1(H1), C6(H6A), C42(H42), C32(H32), C11(H11), C31(H31),
 C40(H40), C41(H41), C12(H12), C23(H23), C2(H2A), C52(H52), C53(H53), C54(H54)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C28(H28A,H28B,
 H28C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C30(H30A,
 H30B,H30C), C29(H29A,H29B,H29C), C60(H60A,H60B,H60C), C59(H59A,H59B,H59C),
 C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si3 Si 0.13883(4) 0.27411(4) 0.76150(2) 0.02431(13) Uani 1 1 d . . . . .
Si1 Si 0.83621(5) 0.08058(4) 0.43153(3) 0.03121(14) Uani 1 1 d . . . . .
Si2 Si 0.64089(5) -0.03313(4) 0.68414(3) 0.03298(15) Uani 1 1 d . . . . .
Si4 Si 0.24839(5) 0.84950(4) 0.85262(3) 0.03570(15) Uani 1 1 d . . . . .
O1 O 0.51127(12) 0.53263(10) 0.91755(6) 0.0277(3) Uani 1 1 d . . . . .
O3 O 0.83338(11) 0.43325(11) 0.65939(6) 0.0296(3) Uani 1 1 d . . . . .
O2 O 0.84391(12) 0.73781(10) 0.54370(7) 0.0301(3) Uani 1 1 d . . . . .
N5 N 0.52659(13) 0.33440(11) 0.67024(7) 0.0211(3) Uani 1 1 d . . . . .
N6 N 0.75397(13) 0.39486(12) 0.74698(7) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.6892 0.3650 0.7612 0.028 Uiso 1 1 calc R . . . .
N4 N 0.51979(13) 0.47935(11) 0.80874(7) 0.0222(3) Uani 1 1 d . . . . .
H4 H 0.5291 0.4309 0.7766 0.027 Uiso 1 1 calc R . . . .
N1 N 0.84590(12) 0.47616(12) 0.48195(7) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.95111(13) 0.78856(12) 1.01107(8) 0.0428(4) Uani 1 1 d . . . . .
N3 N 0.55611(12) 0.29831(11) 0.83018(7) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.84114(13) 0.60762(12) 0.59585(7) 0.0257(3) Uani 1 1 d . . . . .
H2 H 0.8496 0.5450 0.5924 0.031 Uiso 1 1 calc R . . . .
N8 N 0.75548(14) 0.67880(12) 0.98471(7) 0.0268(3) Uani 1 1 d . . . . .
H8 H 0.6798 0.6692 0.9660 0.032 Uiso 1 1 calc R . . . .
N7 N 0.68177(14) 0.82037(12) 0.93188(7) 0.0271(3) Uani 1 1 d . . . . .
C9 C 0.52817(14) 0.36156(13) 0.87947(8) 0.0212(3) Uani 1 1 d . . . . .
C39 C 0.61900(16) 0.34778(13) 0.63858(8) 0.0223(3) Uani 1 1 d . . . . .
C43 C 0.41272(16) 0.29447(13) 0.63192(8) 0.0224(3) Uani 1 1 d . . . . .
C8 C 0.51974(14) 0.46520(13) 0.87008(8) 0.0217(3) Uani 1 1 d . . . . .
C25 C 0.86201(15) 0.41214(14) 0.42803(9) 0.0236(3) Uani 1 1 d . . . . .
C21 C 0.86314(14) 0.57708(14) 0.48158(9) 0.0232(3) Uani 1 1 d . . . . .
C33 C 0.81638(15) 0.51627(14) 0.96933(8) 0.0247(3) Uani 1 1 d . . . . .
C3 C 0.68748(16) 0.62513(13) 0.66245(9) 0.0236(3) Uani 1 1 d . . . . .
C44 C 0.31691(16) 0.28267(13) 0.66861(8) 0.0246(3) Uani 1 1 d . . . . .
C38 C 0.74501(16) 0.39550(13) 0.68234(8) 0.0231(3) Uani 1 1 d . . . . .
C13 C 0.55882(16) 0.20443(14) 0.83880(8) 0.0238(3) Uani 1 1 d . . . . .
C4 C 0.65611(16) 0.62106(13) 0.72383(8) 0.0237(3) Uani 1 1 d . . . . .
H4A H 0.7186 0.6423 0.7632 0.028 Uiso 1 1 calc R . . . .
C5 C 0.53542(16) 0.58657(13) 0.72889(8) 0.0237(3) Uani 1 1 d . . . . .
C35 C 0.86187(15) 0.44060(14) 0.86410(8) 0.0245(3) Uani 1 1 d . . . . .
C34 C 0.83093(15) 0.51955(14) 0.90505(9) 0.0248(3) Uani 1 1 d . . . . .
H34 H 0.8197 0.5764 0.8886 0.030 Uiso 1 1 calc R . . . .
C20 C 0.84831(15) 0.64882(14) 0.54341(9) 0.0248(3) Uani 1 1 d . . . . .
C10 C 0.50454(16) 0.33629(14) 0.93867(8) 0.0253(4) Uani 1 1 d . . . . .
H10 H 0.4877 0.3848 0.9729 0.030 Uiso 1 1 calc R . . . .
C46 C 0.17815(16) 0.41492(14) 0.81095(9) 0.0272(4) Uani 1 1 d . . . . .
H46A H 0.2621 0.4401 0.8369 0.041 Uiso 1 1 calc GR . . . .
H46B H 0.1230 0.4198 0.8417 0.041 Uiso 1 1 calc GR . . . .
H46C H 0.1699 0.4586 0.7802 0.041 Uiso 1 1 calc GR . . . .
C24 C 0.89628(16) 0.44707(15) 0.37306(9) 0.0270(4) Uani 1 1 d . . . . .
H24 H 0.9081 0.4000 0.3359 0.032 Uiso 1 1 calc R . . . .
C22 C 0.89436(16) 0.61756(14) 0.42878(9) 0.0275(4) Uani 1 1 d . . . . .
H22 H 0.9030 0.6892 0.4302 0.033 Uiso 1 1 calc R . . . .
C14 C 0.59080(17) 0.13538(14) 0.78703(9) 0.0264(4) Uani 1 1 d . . . . .
C36 C 0.88053(16) 0.35876(15) 0.88885(9) 0.0277(4) Uani 1 1 d . . . . .
H36 H 0.9021 0.3049 0.8615 0.033 Uiso 1 1 calc R . . . .
C37 C 0.87265(16) 0.44437(15) 0.79362(9) 0.0277(4) Uani 1 1 d . . . . .
H37A H 0.9065 0.5189 0.7927 0.033 Uiso 1 1 calc R . . . .
H37B H 0.9293 0.4071 0.7792 0.033 Uiso 1 1 calc R . . . .
C19 C 0.81998(16) 0.66244(15) 0.65806(9) 0.0271(4) Uani 1 1 d . . . . .
H19A H 0.8460 0.7393 0.6620 0.033 Uiso 1 1 calc R . . . .
H19B H 0.8702 0.6511 0.6963 0.033 Uiso 1 1 calc R . . . .
C1 C 0.47335(17) 0.56118(14) 0.60987(9) 0.0281(4) Uani 1 1 d . . . . .
H1 H 0.4106 0.5414 0.5708 0.034 Uiso 1 1 calc R . . . .
C6 C 0.44355(16) 0.55707(14) 0.67153(9) 0.0259(4) Uani 1 1 d . . . . .
H6A H 0.3607 0.5342 0.6746 0.031 Uiso 1 1 calc R . . . .
C45 C 0.24180(16) 0.27502(14) 0.70245(9) 0.0269(4) Uani 1 1 d . . . . .
C42 C 0.38868(17) 0.26758(14) 0.56163(9) 0.0270(4) Uani 1 1 d . . . . .
H42 H 0.3075 0.2406 0.5360 0.032 Uiso 1 1 calc R . . . .
C26 C 0.84730(16) 0.30440(14) 0.42877(8) 0.0256(4) Uani 1 1 d . . . . .
C32 C 0.83513(16) 0.43329(15) 0.99322(9) 0.0272(4) Uani 1 1 d . . . . .
H32 H 0.8254 0.4303 1.0372 0.033 Uiso 1 1 calc R . . . .
C11 C 0.50627(17) 0.23877(15) 0.94621(9) 0.0287(4) Uani 1 1 d . . . . .
H11 H 0.4897 0.2186 0.9856 0.034 Uiso 1 1 calc R . . . .
C31 C 0.86769(17) 0.35539(15) 0.95380(9) 0.0295(4) Uani 1 1 d . . . . .
H31 H 0.8813 0.2998 0.9709 0.035 Uiso 1 1 calc R . . . .
C40 C 0.60376(17) 0.32206(14) 0.56893(9) 0.0271(4) Uani 1 1 d . . . . .
H40 H 0.6719 0.3321 0.5484 0.033 Uiso 1 1 calc R . . . .
C49 C 0.78227(17) 0.60013(15) 1.01526(9) 0.0283(4) Uani 1 1 d . . . . .
H49A H 0.7102 0.5648 1.0313 0.034 Uiso 1 1 calc R . . . .
H49B H 0.8500 0.6366 1.0550 0.034 Uiso 1 1 calc R . . . .
C51 C 0.80110(17) 0.83784(15) 0.94796(9) 0.0294(4) Uani 1 1 d . . . . .
C41 C 0.48597(18) 0.28130(15) 0.53045(8) 0.0291(4) Uani 1 1 d . . . . .
H41 H 0.4723 0.2629 0.4828 0.035 Uiso 1 1 calc R . . . .
C7 C 0.50435(17) 0.57599(14) 0.79527(9) 0.0268(4) Uani 1 1 d . . . . .
H7A H 0.5579 0.6382 0.8317 0.032 Uiso 1 1 calc R . . . .
H7B H 0.4192 0.5737 0.7942 0.032 Uiso 1 1 calc R . . . .
C12 C 0.53257(17) 0.17110(15) 0.89542(9) 0.0284(4) Uani 1 1 d . . . . .
H12 H 0.5328 0.1031 0.8989 0.034 Uiso 1 1 calc R . . . .
C23 C 0.91258(17) 0.55150(16) 0.37404(9) 0.0296(4) Uani 1 1 d . . . . .
H23 H 0.9360 0.5774 0.3376 0.036 Uiso 1 1 calc R . . . .
C27 C 0.84199(17) 0.21536(15) 0.42792(9) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.59421(16) 0.59404(14) 0.60499(9) 0.0254(3) Uani 1 1 d . . . . .
H2A H 0.6138 0.5955 0.5625 0.030 Uiso 1 1 calc R . . . .
C50 C 0.84302(17) 0.76549(15) 0.98431(9) 0.0297(4) Uani 1 1 d . . . . .
C15 C 0.61615(18) 0.07213(15) 0.74672(9) 0.0299(4) Uani 1 1 d . . . . .
C56 C 0.51638(19) 0.87022(15) 0.88655(10) 0.0324(4) Uani 1 1 d . . . . .
C55 C 0.64511(18) 0.88714(15) 0.90201(9) 0.0304(4) Uani 1 1 d . . . . .
C57 C 0.40981(19) 0.86017(16) 0.87381(10) 0.0338(4) Uani 1 1 d . . . . .
C52 C 0.88816(19) 0.91884(17) 0.93433(11) 0.0373(4) Uani 1 1 d . . . . .
H52 H 0.9722 0.9272 0.9459 0.045 Uiso 1 1 calc R . . . .
C47 C -0.02174(16) 0.21907(15) 0.71239(9) 0.0294(4) Uani 1 1 d . . . . .
H47A H -0.0772 0.2142 0.7434 0.044 Uiso 1 1 calc GR . . . .
H47B H -0.0358 0.1485 0.6832 0.044 Uiso 1 1 calc GR . . . .
H47C H -0.0365 0.2657 0.6848 0.044 Uiso 1 1 calc GR . . . .
C48 C 0.1669(2) 0.18973(17) 0.81711(10) 0.0360(4) Uani 1 1 d . . . . .
H48A H 0.2526 0.2169 0.8406 0.054 Uiso 1 1 calc GR . . . .
H48B H 0.1476 0.1169 0.7899 0.054 Uiso 1 1 calc GR . . . .
H48C H 0.1153 0.1911 0.8500 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.9135(2) 0.09042(17) 0.51782(10) 0.0373(4) Uani 1 1 d . . . . .
H28A H 1.0013 0.1238 0.5238 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.8970 0.0194 0.5245 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.8829 0.1332 0.5507 0.056 Uiso 1 1 calc GR . . . .
C53 C 0.8495(2) 0.98700(19) 0.90343(12) 0.0434(5) Uani 1 1 d . . . . .
H53 H 0.9067 1.0437 0.8938 0.052 Uiso 1 1 calc R . . . .
C54 C 0.7262(2) 0.97132(17) 0.88679(11) 0.0391(5) Uani 1 1 d . . . . .
H54 H 0.6972 1.0169 0.8654 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6564(2) 0.0128(2) 0.60713(11) 0.0466(5) Uani 1 1 d . . . . .
H16A H 0.5816 0.0254 0.5894 0.070 Uiso 1 1 calc GR . . . .
H16B H 0.6708 -0.0413 0.5732 0.070 Uiso 1 1 calc GR . . . .
H16C H 0.7251 0.0787 0.6183 0.070 Uiso 1 1 calc GR . . . .
C17 C 0.7829(2) -0.0577(2) 0.71796(14) 0.0503(6) Uani 1 1 d . . . . .
H17A H 0.8466 0.0101 0.7407 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.8097 -0.0959 0.6809 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.7670 -0.1001 0.7500 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.5085(2) -0.15459(17) 0.67016(13) 0.0471(6) Uani 1 1 d . . . . .
H18A H 0.4983 -0.1687 0.7134 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.5226 -0.2147 0.6413 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.4349 -0.1444 0.6483 0.071 Uiso 1 1 calc GR . . . .
C30 C 0.9147(2) 0.02736(19) 0.36851(11) 0.0465(5) Uani 1 1 d . . . . .
H30A H 0.8750 0.0261 0.3236 0.070 Uiso 1 1 calc GR . . . .
H30B H 0.9108 -0.0446 0.3698 0.070 Uiso 1 1 calc GR . . . .
H30C H 1.0000 0.0725 0.3788 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.6729(2) 0.00019(19) 0.41469(14) 0.0518(6) Uani 1 1 d . . . . .
H29A H 0.6329 0.0350 0.4461 0.078 Uiso 1 1 calc GR . . . .
H29B H 0.6659 -0.0702 0.4206 0.078 Uiso 1 1 calc GR . . . .
H29C H 0.6338 -0.0066 0.3685 0.078 Uiso 1 1 calc GR . . . .
C60 C 0.2247(3) 0.9657(3) 0.90604(18) 0.0716(9) Uani 1 1 d . . . . .
H60A H 0.2303 0.9596 0.9522 0.107 Uiso 1 1 calc GR . . . .
H60B H 0.1440 0.9685 0.8887 0.107 Uiso 1 1 calc GR . . . .
H60C H 0.2871 1.0304 0.9055 0.107 Uiso 1 1 calc GR . . . .
C59 C 0.2189(3) 0.8581(4) 0.76361(16) 0.0912(13) Uani 1 1 d . . . . .
H59A H 0.2698 0.9270 0.7610 0.137 Uiso 1 1 calc GR . . . .
H59B H 0.1330 0.8503 0.7489 0.137 Uiso 1 1 calc GR . . . .
H59C H 0.2384 0.8017 0.7345 0.137 Uiso 1 1 calc GR . . . .
C58 C 0.1511(3) 0.7233(3) 0.8605(3) 0.1014(15) Uani 1 1 d . . . . .
H58A H 0.1708 0.6649 0.8335 0.152 Uiso 1 1 calc GR . . . .
H58B H 0.0656 0.7154 0.8446 0.152 Uiso 1 1 calc GR . . . .
H58C H 0.1650 0.7222 0.9077 0.152 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si3 C46 1.8704(19) . ?
Si3 C45 1.8459(18) . ?
Si3 C47 1.8677(19) . ?
Si3 C48 1.865(2) . ?
Si1 C27 1.846(2) . ?
Si1 C28 1.857(2) . ?
Si1 C30 1.852(2) . ?
Si1 C29 1.859(3) . ?
Si2 C15 1.8460(19) . ?
Si2 C16 1.862(2) . ?
Si2 C17 1.867(3) . ?
Si2 C18 1.860(2) . ?
Si4 C57 1.842(2) . ?
Si4 C60 1.853(3) . ?
Si4 C59 1.877(3) . ?
Si4 C58 1.836(3) . ?
O1 C8 1.238(2) . ?
O3 C38 1.232(2) . ?
O2 C20 1.233(2) . ?
N5 C39 1.339(2) . ?
N5 C43 1.349(2) . ?
N6 H6 0.8800 . ?
N6 C38 1.341(2) . ?
N6 C37 1.464(2) . ?
N4 H4 0.8800 . ?
N4 C8 1.336(2) . ?
N4 C7 1.465(2) . ?
N1 C25 1.343(2) . ?
N1 C21 1.340(2) . ?
O4 C50 1.233(2) . ?
N3 C9 1.339(2) . ?
N3 C13 1.345(2) . ?
N2 H2 0.8800 . ?
N2 C20 1.337(2) . ?
N2 C19 1.446(2) . ?
N8 H8 0.8800 . ?
N8 C49 1.449(2) . ?
N8 C50 1.333(3) . ?
N7 C51 1.333(2) . ?
N7 C55 1.343(2) . ?
C9 C8 1.502(2) . ?
C9 C10 1.397(2) . ?
C39 C38 1.504(2) . ?
C39 C40 1.393(2) . ?
C43 C44 1.441(2) . ?
C43 C42 1.400(2) . ?
C25 C24 1.402(2) . ?
C25 C26 1.440(2) . ?
C21 C20 1.510(2) . ?
C21 C22 1.385(2) . ?
C33 C34 1.385(2) . ?
C33 C32 1.394(3) . ?
C33 C49 1.516(2) . ?
C3 C4 1.391(2) . ?
C3 C19 1.517(2) . ?
C3 C2 1.401(2) . ?
C44 C45 1.202(3) . ?
C13 C14 1.443(2) . ?
C13 C12 1.398(2) . ?
C4 H4A 0.9500 . ?
C4 C5 1.389(2) . ?
C5 C6 1.393(3) . ?
C5 C7 1.508(2) . ?
C35 C34 1.396(2) . ?
C35 C36 1.389(3) . ?
C35 C37 1.505(2) . ?
C34 H34 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(3) . ?
C14 C15 1.205(3) . ?
C36 H36 0.9500 . ?
C36 C31 1.394(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C6 1.390(3) . ?
C1 C2 1.388(3) . ?
C6 H6A 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.381(3) . ?
C26 C27 1.199(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(3) . ?
C31 H31 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.387(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 C50 1.515(3) . ?
C51 C52 1.389(3) . ?
C41 H41 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?
C2 H2A 0.9500 . ?
C56 C55 1.441(3) . ?
C56 C57 1.204(3) . ?
C55 C54 1.398(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.384(3) . ?
C54 H54 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C45 Si3 C46 105.90(8) . . ?
C45 Si3 C47 108.85(8) . . ?
C45 Si3 C48 108.61(9) . . ?
C47 Si3 C46 112.04(8) . . ?
C48 Si3 C46 111.10(9) . . ?
C48 Si3 C47 110.17(9) . . ?
C27 Si1 C28 107.41(9) . . ?
C27 Si1 C30 109.18(10) . . ?
C27 Si1 C29 106.93(10) . . ?
C28 Si1 C29 110.22(11) . . ?
C30 Si1 C28 110.83(11) . . ?
C30 Si1 C29 112.08(12) . . ?
C15 Si2 C16 107.76(10) . . ?
C15 Si2 C17 109.79(11) . . ?
C15 Si2 C18 106.77(10) . . ?
C16 Si2 C17 109.71(11) . . ?
C18 Si2 C16 113.46(12) . . ?
C18 Si2 C17 109.26(12) . . ?
C57 Si4 C60 109.20(12) . . ?
C57 Si4 C59 105.82(13) . . ?
C60 Si4 C59 107.3(2) . . ?
C58 Si4 C57 110.40(14) . . ?
C58 Si4 C60 112.85(19) . . ?
C58 Si4 C59 111.0(2) . . ?
C39 N5 C43 117.50(14) . . ?
C38 N6 H6 120.3 . . ?
C38 N6 C37 119.32(14) . . ?
C37 N6 H6 120.3 . . ?
C8 N4 H4 120.2 . . ?
C8 N4 C7 119.69(14) . . ?
C7 N4 H4 120.2 . . ?
C21 N1 C25 117.22(14) . . ?
C9 N3 C13 116.85(14) . . ?
C20 N2 H2 118.9 . . ?
C20 N2 C19 122.26(15) . . ?
C19 N2 H2 118.9 . . ?
C49 N8 H8 119.3 . . ?
C50 N8 H8 119.3 . . ?
C50 N8 C49 121.46(16) . . ?
C51 N7 C55 117.27(16) . . ?
N3 C9 C8 118.05(14) . . ?
N3 C9 C10 123.95(15) . . ?
C10 C9 C8 117.99(14) . . ?
N5 C39 C38 116.54(14) . . ?
N5 C39 C40 123.71(16) . . ?
C40 C39 C38 119.74(15) . . ?
N5 C43 C44 115.13(14) . . ?
N5 C43 C42 122.76(16) . . ?
C42 C43 C44 122.11(16) . . ?
O1 C8 N4 122.59(16) . . ?
O1 C8 C9 120.38(15) . . ?
N4 C8 C9 117.02(14) . . ?
N1 C25 C24 122.76(16) . . ?
N1 C25 C26 117.68(15) . . ?
C24 C25 C26 119.52(16) . . ?
N1 C21 C20 116.59(15) . . ?
N1 C21 C22 123.79(16) . . ?
C22 C21 C20 119.61(16) . . ?
C34 C33 C32 118.87(16) . . ?
C34 C33 C49 122.64(16) . . ?
C32 C33 C49 118.49(15) . . ?
C4 C3 C19 120.52(16) . . ?
C4 C3 C2 118.58(16) . . ?
C2 C3 C19 120.90(15) . . ?
C45 C44 C43 176.39(18) . . ?
O3 C38 N6 122.90(16) . . ?
O3 C38 C39 121.16(15) . . ?
N6 C38 C39 115.94(14) . . ?
N3 C13 C14 118.07(15) . . ?
N3 C13 C12 123.12(16) . . ?
C12 C13 C14 118.81(16) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 C3 121.44(16) . . ?
C5 C4 H4A 119.3 . . ?
C4 C5 C6 119.42(16) . . ?
C4 C5 C7 120.20(16) . . ?
C6 C5 C7 120.31(16) . . ?
C34 C35 C37 119.71(16) . . ?
C36 C35 C34 119.29(16) . . ?
C36 C35 C37 121.00(16) . . ?
C33 C34 C35 121.00(16) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
O2 C20 N2 124.47(17) . . ?
O2 C20 C21 121.03(16) . . ?
N2 C20 C21 114.50(15) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.30(16) . . ?
C11 C10 H10 120.8 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C25 C24 H24 120.7 . . ?
C23 C24 C25 118.58(16) . . ?
C23 C24 H24 120.7 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.50(17) . . ?
C23 C22 H22 120.7 . . ?
C15 C14 C13 174.92(18) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C31 120.21(16) . . ?
C31 C36 H36 119.9 . . ?
N6 C37 C35 110.96(14) . . ?
N6 C37 H37A 109.4 . . ?
N6 C37 H37B 109.4 . . ?
C35 C37 H37A 109.4 . . ?
C35 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
N2 C19 C3 112.47(15) . . ?
N2 C19 H19A 109.1 . . ?
N2 C19 H19B 109.1 . . ?
C3 C19 H19A 109.1 . . ?
C3 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.43(17) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 C5 119.85(16) . . ?
C1 C6 H6A 120.1 . . ?
C44 C45 Si3 174.01(16) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 C43 118.35(17) . . ?
C41 C42 H42 120.8 . . ?
C27 C26 C25 175.70(19) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 120.93(16) . . ?
C31 C32 H32 119.5 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.86(16) . . ?
C12 C11 H11 120.6 . . ?
C36 C31 H31 120.2 . . ?
C32 C31 C36 119.70(17) . . ?
C32 C31 H31 120.2 . . ?
C39 C40 H40 121.1 . . ?
C41 C40 C39 117.88(16) . . ?
C41 C40 H40 121.1 . . ?
N8 C49 C33 114.79(14) . . ?
N8 C49 H49A 108.6 . . ?
N8 C49 H49B 108.6 . . ?
C33 C49 H49A 108.6 . . ?
C33 C49 H49B 108.6 . . ?
H49A C49 H49B 107.5 . . ?
N7 C51 C50 117.39(16) . . ?
N7 C51 C52 123.95(18) . . ?
C52 C51 C50 118.65(17) . . ?
C42 C41 C40 119.79(16) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
N4 C7 C5 110.30(13) . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
C5 C7 H7A 109.6 . . ?
C5 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.88(16) . . ?
C11 C12 H12 120.6 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.11(16) . . ?
C22 C23 H23 120.4 . . ?
C26 C27 Si1 176.96(17) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 C3 120.27(16) . . ?
C1 C2 H2A 119.9 . . ?
O4 C50 N8 124.57(18) . . ?
O4 C50 C51 120.33(18) . . ?
N8 C50 C51 115.10(16) . . ?
C14 C15 Si2 174.77(18) . . ?
C57 C56 C55 177.5(2) . . ?
N7 C55 C56 117.25(17) . . ?
N7 C55 C54 122.77(18) . . ?
C54 C55 C56 119.97(18) . . ?
C56 C57 Si4 177.55(18) . . ?
C51 C52 H52 120.8 . . ?
C53 C52 C51 118.34(19) . . ?
C53 C52 H52 120.8 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C52 C53 H53 120.5 . . ?
C52 C53 C54 118.91(19) . . ?
C54 C53 H53 120.5 . . ?
C55 C54 H54 120.6 . . ?
C53 C54 C55 118.74(19) . . ?
C53 C54 H54 120.6 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C60 H60A 109.5 . . ?
Si4 C60 H60B 109.5 . . ?
Si4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si4 C59 H59A 109.5 . . ?
Si4 C59 H59B 109.5 . . ?
Si4 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Cu4H14PF64
_database_code_depnum_ccdc_archive 'CCDC 1905244'
loop_
_audit_author_name
_audit_author_address
'Chris Hawes'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-24 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2017-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C80 H70 Cu2 N20 O4), 4(F6 P), 4(C7 H8)'
_chemical_formula_sum            'C188 H172 Cu4 F24 N40 O8 P4'
_chemical_formula_weight         3953.69
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   36.3689(12)
_cell_length_b                   30.0761(11)
_cell_length_c                   26.1089(9)
_cell_angle_alpha                90
_cell_angle_beta                 131.776(2)
_cell_angle_gamma                90
_cell_volume                     21297.9(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9039
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.92
_cell_measurement_theta_min      3.71
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0878 before and 0.0704 after correction. The Ratio of minimum to maximum transmission is 0.8837. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8144
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            114816
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.437
_diffrn_reflns_theta_min         3.259
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                33716
_reflns_number_total             38707
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 14443 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2551
_refine_ls_number_reflns         38707
_refine_ls_number_restraints     412
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1547P)²+1.2739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1998
_refine_special_details          
;
The structure contains a considerable number of disordered toluene solvent
molecules. Those that could be approximately localised were modelled using
DFIX, SADI and/or RIGU/ISOR restraints where necessary to maintain
sensible chemical geometries - this accounts for the majority of the 
restraints within the structure. Six unique PhMe sites (C161-C202) were
located from Fourier residuals, four of which were modelled at half 
occupancy and the rest at full occupancy. In addition, the SQUEEZE routine
within PLATON was used to account for those groups which could not be 
localised from Fourier residuals, which revealed the presence of an 
additional four PhMe molecules (per complex) beyond those modelled. Minimal
restraints were applied to the main fragment, and were only used to control
unreasonable Uij tensors on the terminal benzyl groups.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C174-C173
 1.45 with sigma of 0.02
 C167-C166
 1.45 with sigma of 0.02
 C166-C165 = C165-C164 = C164-C163 = C163-C162 = C162-C161 = C166-C161
 1.4 with sigma of 0.01
 C176-C175 = C177-C176 = C178-C177 = C179-C178 = C180-C179 = C180-C175
 1.4 with sigma of 0.01
 C188-C187
 1.45 with sigma of 0.02
 C169-C168 \\sim C169-C170 \\sim C170-C171 \\sim C171-C172 \\sim C172-C173
\\sim C168-C173
 with sigma of 0.01
 C200-C201 \\sim C199-C200 \\sim C199-C198 \\sim C197-C198 \\sim C197-C196
\\sim C201-C196
 with sigma of 0.01
 C39-C40 \\sim C39-C38 \\sim C38-C37 \\sim C37-C36
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C78) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C195) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C159) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C73, C75, C76, C77, C78, C79, C80
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C196, C197, C198, C199, C200, C201, C202
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C168, C169, C170, C171, C172, C173, C174
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C34, C35, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C189, C190, C191, C192, C193, C194
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C161, C162, C163, C164, C165, C166, C167
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C175, C176, C177, C178, C179, C180
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C153, C155, C156, C157, C158, C159, C160
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C161(0.5) H161(0.5) C162(0.5) H162(0.5) C163(0.5) H163(0.5)
 C164(0.5) H164(0.5) C165(0.5) H165(0.5) C166(0.5) C167(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C168(0.5) H168(0.5) C169(0.5) H169(0.5) C170(0.5)
 H170(0.5) C171(0.5) H171(0.5) C172(0.5) H172(0.5) C173(0.5) C174(0.5)
 H17C(0.5) H17D(0.5) H17E(0.5) C175(0.5) H175(0.5) C176(0.5) H176(0.5)
 C177(0.5) H177(0.5) C178(0.5) H178(0.5) C179(0.5) H179(0.5) C180(0.5)
 C181(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C196(0.5) H196(0.5) C197(0.5)
 H197(0.5) C198(0.5) H198(0.5) C199(0.5) H199(0.5) C200(0.5) H200(0.5)
 C201(0.5) C202(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C34(H34), C47(H47), C73(H73), C87(H87), C113(H113), C127(H127),
 C153(H153)
6.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B), C57(H57A,H57B), C64(H64A,H64B), C97(H97A,
 H97B), C104(H10A,H10B), C137(H13A,H13B), C144(H14A,H14B)
6.c Me refined with riding coordinates:
 C167(H16A,H16B,H16C), C174(H17C,H17D,H17E)
6.d Aromatic/amide H refined with riding coordinates:
 N6(H6), N15(H15), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C12(H12),
 C13(H13), C14(H14), C19(H19), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28),
  C29(H29), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C49(H49), C52(H52), C53(H53),
  C54(H54), C59(H59), C60(H60), C61(H61), C63(H63), C67(H67), C68(H68),
 C69(H69), C72(H72), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), N26(H26),
  N35(H35), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C89(H89),
 C92(H92), C93(H93), C94(H94), C99(H99), C100(H100), C101(H101), C103(H103),
 C107(H107), C108(H108), C109(H109), C112(H112), C116(H116), C117(H117),
 C118(H118), C119(H119), C120(H120), C121(H121), C122(H122), C123(H123),
 C124(H124), C125(H125), C129(H129), C132(H132), C133(H133), C134(H134),
 C139(H139), C140(H140), C141(H141), C143(H143), C147(H147), C148(H148),
 C149(H149), C152(H152), C156(H156), C157(H157), C158(H158), C159(H159),
 C160(H160), C161(H161), C162(H162), C163(H163), C164(H164), C165(H165),
 C189(H189), C190(H190), C191(H191), C192(H192), C193(H193), C182(H182),
 C183(H183), C184(H184), C185(H185), C186(H186), C168(H168), C169(H169),
 C170(H170), C171(H171), C172(H172), C175(H175), C176(H176), C177(H177),
 C178(H178), C179(H179), C196(H196), C197(H197), C198(H198), C199(H199),
 C200(H200)
6.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C33(H33A,H33B,H33C), C48(H48A,H48B,H48C), C74(H74A,H74B,
 H74C), C88(H88A,H88B,H88C), C114(H11A,H11B,H11C), C128(H12A,H12B,H12C),
 C154(H15A,H15B,H15C), C195(H19A,H19B,H19C), C188(H18A,H18B,H18C), C181(H18D,
 H18E,H18F), C202(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.11404(3) 0.43075(3) 0.45426(4) 0.0473(2) Uani 1 1 d . . . . .
Cu2 Cu -0.15392(3) 0.59406(3) 0.23134(4) 0.04304(19) Uani 1 1 d . . . . .
O1 O -0.03278(15) 0.40600(15) 0.3242(2) 0.0500(9) Uani 1 1 d . . . . .
O2 O 0.16270(16) 0.51742(14) 0.7667(2) 0.0486(9) Uani 1 1 d . . . . .
O3 O 0.10365(19) 0.50806(17) 0.4397(2) 0.0582(11) Uani 1 1 d . . . . .
O4 O -0.14981(16) 0.62027(14) 0.3883(2) 0.0485(9) Uani 1 1 d . . . . .
N1 N 0.2363(2) 0.4188(2) 0.4746(4) 0.0653(16) Uani 1 1 d . . . . .
N2 N 0.2181(2) 0.4355(2) 0.5009(3) 0.0612(14) Uani 1 1 d . . . . .
N3 N 0.17023(18) 0.4295(2) 0.4536(3) 0.0527(12) Uani 1 1 d . . . . .
N4 N 0.08026(19) 0.40600(17) 0.3630(3) 0.0453(10) Uani 1 1 d . . . . .
N5 N 0.04744(17) 0.4246(2) 0.4221(3) 0.0501(11) Uani 1 1 d . . . . .
N6 N 0.11297(18) 0.45724(17) 0.7223(3) 0.0475(11) Uani 1 1 d . . . . .
H6 H 0.0853 0.4458 0.7081 0.057 Uiso 1 1 calc R . . . .
N7 N 0.09508(16) 0.56764(16) 0.7525(2) 0.0405(9) Uani 1 1 d . . . . .
N8 N 0.1154(2) 0.65668(19) 0.7724(3) 0.0553(13) Uani 1 1 d . . . . .
N9 N 0.1164(3) 0.6995(2) 0.7782(5) 0.074(2) Uani 1 1 d . . . . .
N10 N 0.0771(3) 0.7121(2) 0.7693(6) 0.091(3) Uani 1 1 d . . . . .
N11 N 0.19194(18) 0.31085(18) 0.5896(3) 0.0479(11) Uani 1 1 d . . . . .
N12 N 0.15813(18) 0.32397(18) 0.5233(3) 0.0487(11) Uani 1 1 d . . . . .
N13 N 0.15353(17) 0.36684(17) 0.5239(3) 0.0454(10) Uani 1 1 d . . . . .
N14 N 0.15514(16) 0.45556(17) 0.5505(2) 0.0414(10) Uani 1 1 d . . . . .
N15 N 0.11193(17) 0.56817(17) 0.4994(3) 0.0450(10) Uani 1 1 d . . . . .
H15 H 0.1242 0.5784 0.5396 0.054 Uiso 1 1 calc R . . . .
N16 N -0.12697(16) 0.59908(16) 0.3274(2) 0.0429(10) Uani 1 1 d . . . . .
N17 N -0.21180(18) 0.61816(17) 0.2129(3) 0.0464(11) Uani 1 1 d . . . . .
N18 N -0.20520(19) 0.5968(2) 0.1245(3) 0.0554(13) Uani 1 1 d . . . . .
N19 N -0.2054(2) 0.5902(3) 0.0746(3) 0.0624(14) Uani 1 1 d . . . . .
N20 N -0.2502(2) 0.6022(2) 0.0163(3) 0.0658(16) Uani 1 1 d . . . . .
C1 C 0.3169(5) 0.3831(4) 0.6242(6) 0.096(3) Uani 1 1 d . . . . .
H1 H 0.3026 0.4077 0.6284 0.115 Uiso 1 1 calc R . . . .
C2 C 0.3404(6) 0.3493(4) 0.6764(9) 0.113(4) Uani 1 1 d . . . . .
H2 H 0.3437 0.3509 0.7157 0.135 Uiso 1 1 calc R . . . .
C3 C 0.3578(4) 0.3138(4) 0.6631(7) 0.100(3) Uani 1 1 d . . . . .
H3 H 0.3733 0.2897 0.6947 0.120 Uiso 1 1 calc R . . . .
C4 C 0.3537(5) 0.3115(5) 0.6055(10) 0.121(5) Uani 1 1 d . . . . .
H4 H 0.3655 0.2862 0.5983 0.145 Uiso 1 1 calc R . . . .
C5 C 0.3329(4) 0.3456(4) 0.5608(7) 0.098(3) Uani 1 1 d . . . . .
H5 H 0.3313 0.3447 0.5229 0.117 Uiso 1 1 calc R . . . .
C6 C 0.3137(3) 0.3823(3) 0.5687(5) 0.079(2) Uani 1 1 d . . . . .
C7 C 0.2905(3) 0.4194(3) 0.5168(5) 0.077(2) Uani 1 1 d . . . . .
H7 H 0.2972 0.4140 0.4858 0.093 Uiso 1 1 calc R . . . .
C8 C 0.3117(3) 0.4638(4) 0.5507(5) 0.087(3) Uani 1 1 d . . . . .
H8A H 0.2985 0.4867 0.5155 0.130 Uiso 1 1 calc GR . . . .
H8B H 0.3476 0.4629 0.5810 0.130 Uiso 1 1 calc GR . . . .
H8C H 0.3026 0.4709 0.5778 0.130 Uiso 1 1 calc GR . . . .
C9 C 0.2004(3) 0.4024(3) 0.4104(4) 0.0670(19) Uani 1 1 d . . . . .
H9 H 0.2041 0.3895 0.3809 0.080 Uiso 1 1 calc R . . . .
C10 C 0.1576(3) 0.4087(2) 0.3976(4) 0.0538(14) Uani 1 1 d . . . . .
C11 C 0.1051(2) 0.3977(2) 0.3432(3) 0.0484(13) Uani 1 1 d . . . . .
C12 C 0.0807(3) 0.3805(2) 0.2786(4) 0.0581(15) Uani 1 1 d . . . . .
H12 H 0.0979 0.3747 0.2637 0.070 Uiso 1 1 calc R . . . .
C13 C 0.0312(3) 0.3718(3) 0.2362(4) 0.0625(17) Uani 1 1 d . . . . .
H13 H 0.0139 0.3596 0.1918 0.075 Uiso 1 1 calc R . . . .
C14 C 0.0059(2) 0.3813(2) 0.2593(3) 0.0549(14) Uani 1 1 d . . . . .
H14 H -0.0285 0.3759 0.2306 0.066 Uiso 1 1 calc R . . . .
C15 C 0.0323(2) 0.3982(2) 0.3236(3) 0.0457(12) Uani 1 1 d . . . . .
C16 C 0.0124(2) 0.41026(19) 0.3577(3) 0.0453(12) Uani 1 1 d . . . . .
C17 C 0.0333(2) 0.4371(3) 0.4608(3) 0.0588(17) Uani 1 1 d . . . . .
H17A H -0.0025 0.4324 0.4321 0.071 Uiso 1 1 calc R . . . .
H17B H 0.0402 0.4691 0.4726 0.071 Uiso 1 1 calc R . . . .
C18 C 0.0610(2) 0.4103(2) 0.5255(3) 0.0476(13) Uani 1 1 d . . . . .
C19 C 0.08853(19) 0.4314(2) 0.5901(3) 0.0456(12) Uani 1 1 d . . . . .
H19 H 0.0889 0.4629 0.5926 0.055 Uiso 1 1 calc R . . . .
C20 C 0.1151(2) 0.4062(2) 0.6499(3) 0.0459(12) Uani 1 1 d . . . . .
C21 C 0.1145(3) 0.3601(2) 0.6468(4) 0.0542(14) Uani 1 1 d . . . . .
H21 H 0.1329 0.3430 0.6877 0.065 Uiso 1 1 calc R . . . .
C22 C 0.0870(3) 0.3396(2) 0.5839(4) 0.0593(16) Uani 1 1 d . . . . .
H22 H 0.0859 0.3080 0.5815 0.071 Uiso 1 1 calc R . . . .
C23 C 0.0610(3) 0.3641(2) 0.5245(4) 0.0558(15) Uani 1 1 d . . . . .
H23 H 0.0427 0.3491 0.4817 0.067 Uiso 1 1 calc R . . . .
C24 C 0.1449(2) 0.4298(3) 0.7193(3) 0.0545(14) Uani 1 1 d . . . . .
H24A H 0.1621 0.4075 0.7565 0.065 Uiso 1 1 calc R . . . .
H24B H 0.1702 0.4489 0.7265 0.065 Uiso 1 1 calc R . . . .
C25 C 0.1243(2) 0.4979(2) 0.7452(3) 0.0443(12) Uani 1 1 d . . . . .
C26 C 0.0879(2) 0.5228(2) 0.7444(3) 0.0434(11) Uani 1 1 d . . . . .
C27 C 0.0498(2) 0.5036(2) 0.7357(3) 0.0483(13) Uani 1 1 d . . . . .
H27 H 0.0456 0.4722 0.7315 0.058 Uiso 1 1 calc R . . . .
C28 C 0.0175(2) 0.5305(2) 0.7331(3) 0.0482(13) Uani 1 1 d . . . . .
H28 H -0.0097 0.5178 0.7256 0.058 Uiso 1 1 calc R . . . .
C29 C 0.0251(2) 0.5755(2) 0.7416(3) 0.0464(12) Uani 1 1 d . . . . .
H29 H 0.0039 0.5943 0.7413 0.056 Uiso 1 1 calc R . . . .
C30 C 0.0644(2) 0.5933(2) 0.7508(3) 0.0429(11) Uani 1 1 d . . . . .
C31 C 0.0752(2) 0.6409(2) 0.7606(4) 0.0514(14) Uani 1 1 d . . . . .
C32 C 0.0503(3) 0.6757(2) 0.7588(6) 0.074(2) Uani 1 1 d . . . . .
H32 H 0.0212 0.6748 0.7518 0.089 Uiso 1 1 calc R . . . .
C33 C 0.0216(7) 0.7728(3) 0.7063(10) 0.124(6) Uani 1 1 d . . . . .
H33A H 0.0216 0.7661 0.6696 0.186 Uiso 1 1 calc GR . . . .
H33B H 0.0168 0.8047 0.7069 0.186 Uiso 1 1 calc GR . . . .
H33C H -0.0052 0.7564 0.6980 0.186 Uiso 1 1 calc GR . . . .
C34 C 0.0669(4) 0.7599(3) 0.7698(7) 0.088(2) Uani 1 1 d . U . . .
H34 H 0.0930 0.7771 0.7759 0.106 Uiso 1 1 calc R . . . .
C35 C 0.0731(4) 0.7692(3) 0.8325(7) 0.088(2) Uani 1 1 d . U . . .
C36 C 0.0375(4) 0.7575(3) 0.8353(6) 0.091(2) Uani 1 1 d D U . . .
H36 H 0.0081 0.7435 0.7966 0.110 Uiso 1 1 calc R . . . .
C37 C 0.0436(5) 0.7658(4) 0.8938(6) 0.107(3) Uani 1 1 d D U . . .
H37 H 0.0197 0.7569 0.8961 0.129 Uiso 1 1 calc R . . . .
C38 C 0.0876(5) 0.7884(4) 0.9491(7) 0.115(3) Uani 1 1 d D U . . .
H38 H 0.0944 0.7950 0.9903 0.139 Uiso 1 1 calc R . . . .
C39 C 0.1206(6) 0.8005(6) 0.9404(8) 0.132(4) Uani 1 1 d D U . . .
H39 H 0.1498 0.8158 0.9773 0.158 Uiso 1 1 calc R . . . .
C40 C 0.1139(5) 0.7920(4) 0.8815(7) 0.108(3) Uani 1 1 d D U . . .
H40 H 0.1366 0.8017 0.8771 0.130 Uiso 1 1 calc R . . . .
C41 C 0.1458(3) 0.2291(2) 0.6141(4) 0.0586(16) Uani 1 1 d . . . . .
H41 H 0.1245 0.2233 0.5662 0.070 Uiso 1 1 calc R . . . .
C42 C 0.1309(3) 0.2184(2) 0.6496(4) 0.0630(17) Uani 1 1 d . . . . .
H42 H 0.0997 0.2047 0.6258 0.076 Uiso 1 1 calc R . . . .
C43 C 0.1601(4) 0.2270(3) 0.7182(5) 0.081(3) Uani 1 1 d . . . . .
H43 H 0.1490 0.2213 0.7417 0.097 Uiso 1 1 calc R . . . .
C44 C 0.2075(4) 0.2448(3) 0.7529(4) 0.084(3) Uani 1 1 d . . . . .
H44 H 0.2293 0.2497 0.8010 0.101 Uiso 1 1 calc R . . . .
C45 C 0.2224(3) 0.2551(3) 0.7178(4) 0.072(2) Uani 1 1 d . . . . .
H45 H 0.2544 0.2669 0.7419 0.087 Uiso 1 1 calc R . . . .
C46 C 0.1913(3) 0.2483(2) 0.6478(4) 0.0553(14) Uani 1 1 d . . . . .
C47 C 0.2048(3) 0.2630(2) 0.6068(4) 0.0553(15) Uani 1 1 d . . . . .
H47 H 0.1837 0.2459 0.5627 0.066 Uiso 1 1 calc R . . . .
C48 C 0.2582(3) 0.2552(3) 0.6415(5) 0.071(2) Uani 1 1 d . . . . .
H48A H 0.2633 0.2647 0.6107 0.107 Uiso 1 1 calc GR . . . .
H48B H 0.2660 0.2235 0.6520 0.107 Uiso 1 1 calc GR . . . .
H48C H 0.2798 0.2724 0.6842 0.107 Uiso 1 1 calc GR . . . .
C49 C 0.2094(2) 0.3461(2) 0.6324(3) 0.0461(12) Uani 1 1 d . . . . .
H49 H 0.2337 0.3462 0.6812 0.055 Uiso 1 1 calc R . . . .
C50 C 0.1840(2) 0.3816(2) 0.5895(3) 0.0441(12) Uani 1 1 d . . . . .
C51 C 0.18562(19) 0.4289(2) 0.6048(3) 0.0430(11) Uani 1 1 d . . . . .
C52 C 0.2161(2) 0.4450(2) 0.6708(3) 0.0499(13) Uani 1 1 d . . . . .
H52 H 0.2373 0.4255 0.7086 0.060 Uiso 1 1 calc R . . . .
C53 C 0.2156(3) 0.4903(2) 0.6818(3) 0.0561(15) Uani 1 1 d . . . . .
H53 H 0.2365 0.5021 0.7270 0.067 Uiso 1 1 calc R . . . .
C54 C 0.1841(2) 0.5179(2) 0.6253(3) 0.0520(14) Uani 1 1 d . . . . .
H54 H 0.1826 0.5488 0.6311 0.062 Uiso 1 1 calc R . . . .
C55 C 0.1551(2) 0.4996(2) 0.5605(3) 0.0437(12) Uani 1 1 d . . . . .
C56 C 0.1204(2) 0.5264(2) 0.4939(3) 0.0449(12) Uani 1 1 d . . . . .
C57 C 0.0823(2) 0.5978(2) 0.4392(3) 0.0493(13) Uani 1 1 d . . . . .
H57A H 0.0685 0.5805 0.3975 0.059 Uiso 1 1 calc R . . . .
H57B H 0.1038 0.6212 0.4447 0.059 Uiso 1 1 calc R . . . .
C58 C 0.0407(2) 0.6193(2) 0.4303(3) 0.0464(12) Uani 1 1 d . . . . .
C59 C 0.0379(2) 0.6645(2) 0.4326(4) 0.0591(16) Uani 1 1 d . . . . .
H59 H 0.0629 0.6827 0.4412 0.071 Uiso 1 1 calc R . . . .
C60 C -0.0016(3) 0.6843(2) 0.4222(5) 0.069(2) Uani 1 1 d . . . . .
H60 H -0.0027 0.7157 0.4250 0.082 Uiso 1 1 calc R . . . .
C61 C -0.0383(2) 0.6586(2) 0.4083(4) 0.0591(16) Uani 1 1 d . . . . .
H61 H -0.0647 0.6723 0.4017 0.071 Uiso 1 1 calc R . . . .
C62 C -0.0375(2) 0.6130(2) 0.4035(3) 0.0448(12) Uani 1 1 d . . . . .
C63 C 0.00296(19) 0.5930(2) 0.4158(3) 0.0417(10) Uani 1 1 d . . . . .
H63 H 0.0045 0.5616 0.4141 0.050 Uiso 1 1 calc R . . . .
C64 C -0.0771(2) 0.5843(2) 0.3892(3) 0.0460(12) Uani 1 1 d . . . . .
H64A H -0.0720 0.5532 0.3827 0.055 Uiso 1 1 calc R . . . .
H64B H -0.0746 0.5851 0.4293 0.055 Uiso 1 1 calc R . . . .
C65 C -0.1568(2) 0.61457(18) 0.3346(3) 0.0426(11) Uani 1 1 d . . . . .
C66 C -0.2073(2) 0.62580(19) 0.2664(3) 0.0441(12) Uani 1 1 d . . . . .
C67 C -0.2466(3) 0.6425(2) 0.2579(4) 0.0606(17) Uani 1 1 d . . . . .
H67 H -0.2434 0.6478 0.2966 0.073 Uiso 1 1 calc R . . . .
C68 C -0.2909(3) 0.6513(3) 0.1917(5) 0.076(2) Uani 1 1 d . . . . .
H68 H -0.3180 0.6633 0.1849 0.091 Uiso 1 1 calc R . . . .
C69 C -0.2951(3) 0.6426(4) 0.1363(5) 0.079(3) Uani 1 1 d . . . . .
H69 H -0.3252 0.6481 0.0909 0.095 Uiso 1 1 calc R . . . .
C70 C -0.2541(2) 0.6254(3) 0.1484(4) 0.0608(18) Uani 1 1 d . . . . .
C71 C -0.2494(2) 0.6144(3) 0.0988(4) 0.0623(18) Uani 1 1 d . . . . .
C72 C -0.2783(3) 0.6176(3) 0.0292(4) 0.068(2) Uani 1 1 d . . . . .
H72 H -0.3112 0.6284 -0.0032 0.082 Uiso 1 1 calc R . . . .
C73 C -0.2596(3) 0.6044(4) -0.0477(4) 0.078(2) Uani 1 1 d . U . . .
H73 H -0.2314 0.5897 -0.0395 0.094 Uiso 1 1 calc R . . . .
C74 C -0.3063(4) 0.5790(4) -0.1044(4) 0.083(2) Uani 1 1 d . . . . .
H74A H -0.3011 0.5472 -0.0938 0.124 Uiso 1 1 calc GR . . . .
H74B H -0.3146 0.5841 -0.1482 0.124 Uiso 1 1 calc GR . . . .
H74C H -0.3335 0.5894 -0.1079 0.124 Uiso 1 1 calc GR . . . .
C75 C -0.2607(5) 0.6530(4) -0.0649(4) 0.094(2) Uani 1 1 d . U . . .
C76 C -0.3008(6) 0.6791(5) -0.0967(6) 0.115(3) Uani 1 1 d . U . . .
H76 H -0.3310 0.6668 -0.1128 0.138 Uiso 1 1 calc R . . . .
C77 C -0.2977(8) 0.7254(6) -0.1061(8) 0.128(3) Uani 1 1 d . U . . .
H77 H -0.3262 0.7437 -0.1305 0.154 Uiso 1 1 calc R . . . .
C78 C -0.2570(8) 0.7415(7) -0.0818(8) 0.133(4) Uani 1 1 d . U . . .
H78 H -0.2547 0.7730 -0.0822 0.159 Uiso 1 1 calc R . . . .
C79 C -0.2172(9) 0.7182(6) -0.0559(11) 0.148(5) Uani 1 1 d . U . . .
H79 H -0.1895 0.7309 -0.0468 0.178 Uiso 1 1 calc R . . . .
C80 C -0.2189(7) 0.6729(6) -0.0426(8) 0.128(4) Uani 1 1 d . U . . .
H80 H -0.1895 0.6558 -0.0169 0.154 Uiso 1 1 calc R . . . .
Cu3 Cu 0.34327(3) 0.59009(3) 0.45960(4) 0.04358(19) Uani 1 1 d . . . . .
Cu4 Cu 0.40312(3) 0.43045(3) 0.23584(4) 0.0459(2) Uani 1 1 d . . . . .
O5 O 0.36561(16) 0.61311(15) 0.3290(2) 0.0510(9) Uani 1 1 d . . . . .
O6 O 0.58694(17) 0.50759(15) 0.7619(2) 0.0532(10) Uani 1 1 d . . . . .
O7 O 0.33429(16) 0.51264(15) 0.4407(2) 0.0576(11) Uani 1 1 d . . . . .
O8 O 0.54456(15) 0.39697(14) 0.4022(3) 0.0527(10) Uani 1 1 d . . . . .
N21 N 0.2354(2) 0.6032(2) 0.4717(4) 0.0675(17) Uani 1 1 d . . . . .
N22 N 0.2827(2) 0.5890(2) 0.5049(3) 0.0583(13) Uani 1 1 d . . . . .
N23 N 0.28656(18) 0.59370(19) 0.4592(3) 0.0517(11) Uani 1 1 d . . . . .
N24 N 0.28969(18) 0.61338(17) 0.3674(3) 0.0471(11) Uani 1 1 d . . . . .
N25 N 0.37855(17) 0.5939(2) 0.4259(2) 0.0481(11) Uani 1 1 d . . . . .
N26 N 0.60007(17) 0.56789(17) 0.7233(3) 0.0462(10) Uani 1 1 d . . . . .
H26 H 0.6154 0.5779 0.7101 0.055 Uiso 1 1 calc R . . . .
N27 N 0.64331(17) 0.45601(17) 0.7537(3) 0.0455(10) Uani 1 1 d . . . . .
N28 N 0.6413(2) 0.36648(19) 0.7728(3) 0.0569(13) Uani 1 1 d . . . . .
N29 N 0.6443(2) 0.3224(2) 0.7761(4) 0.0687(17) Uani 1 1 d . . . . .
N30 N 0.6752(2) 0.3104(2) 0.7666(4) 0.0654(16) Uani 1 1 d . . . . .
N31 N 0.40478(18) 0.70590(16) 0.6087(3) 0.0454(10) Uani 1 1 d . . . . .
N32 N 0.37237(18) 0.69556(16) 0.5404(3) 0.0449(10) Uani 1 1 d . . . . .
N33 N 0.37547(18) 0.65237(16) 0.5363(3) 0.0430(10) Uani 1 1 d . . . . .
N34 N 0.39460(16) 0.56267(16) 0.5546(3) 0.0405(10) Uani 1 1 d . . . . .
N35 N 0.38126(17) 0.45128(16) 0.4933(3) 0.0455(10) Uani 1 1 d . . . . .
H35 H 0.4068 0.4395 0.5327 0.055 Uiso 1 1 calc R . . . .
N36 N 0.46455(17) 0.42267(17) 0.3345(3) 0.0457(10) Uani 1 1 d . . . . .
N37 N 0.4468(2) 0.40469(19) 0.2242(3) 0.0545(13) Uani 1 1 d . . . . .
N38 N 0.3592(2) 0.4340(2) 0.1291(3) 0.0627(14) Uani 1 1 d . . . . .
N39 N 0.3173(2) 0.4511(3) 0.0766(3) 0.0712(17) Uani 1 1 d . . . . .
N40 N 0.3143(3) 0.4432(3) 0.0225(3) 0.091(3) Uani 1 1 d . . . . .
C81 C 0.2468(5) 0.6870(5) 0.5238(8) 0.114(4) Uani 1 1 d . . . . .
H81 H 0.2617 0.6782 0.5063 0.136 Uiso 1 1 calc R . . . .
C82 C 0.2505(6) 0.7316(5) 0.5428(8) 0.118(4) Uani 1 1 d . . . . .
H82 H 0.2677 0.7526 0.5384 0.141 Uiso 1 1 calc R . . . .
C83 C 0.2292(7) 0.7443(6) 0.5677(7) 0.132(6) Uani 1 1 d . . . . .
H83 H 0.2312 0.7742 0.5808 0.159 Uiso 1 1 calc R . . . .
C84 C 0.2036(7) 0.7120(7) 0.5738(9) 0.135(6) Uani 1 1 d . . . . .
H84 H 0.1884 0.7197 0.5911 0.162 Uiso 1 1 calc R . . . .
C85 C 0.2021(6) 0.6713(5) 0.5545(6) 0.106(4) Uani 1 1 d . . . . .
H85 H 0.1847 0.6501 0.5585 0.128 Uiso 1 1 calc R . . . .
C86 C 0.2226(4) 0.6561(5) 0.5297(6) 0.096(3) Uani 1 1 d . . . . .
C87 C 0.2198(4) 0.6072(3) 0.5117(7) 0.087(3) Uani 1 1 d . . . . .
H87 H 0.1838 0.6001 0.4780 0.105 Uiso 1 1 calc R . . . .
C88 C 0.2418(5) 0.5726(6) 0.5633(8) 0.123(5) Uani 1 1 d . . . . .
H88A H 0.2387 0.5440 0.5429 0.185 Uiso 1 1 calc GR . . . .
H88B H 0.2247 0.5712 0.5805 0.185 Uiso 1 1 calc GR . . . .
H88C H 0.2767 0.5794 0.6013 0.185 Uiso 1 1 calc GR . . . .
C89 C 0.2120(3) 0.6173(3) 0.4088(5) 0.070(2) Uani 1 1 d . . . . .
H89 H 0.1794 0.6288 0.3766 0.085 Uiso 1 1 calc R . . . .
C90 C 0.2450(2) 0.6117(2) 0.4002(4) 0.0562(15) Uani 1 1 d . . . . .
C91 C 0.2453(2) 0.6213(2) 0.3456(4) 0.0550(15) Uani 1 1 d . . . . .
C92 C 0.2071(2) 0.6353(3) 0.2792(4) 0.0651(19) Uani 1 1 d . . . . .
H92 H 0.1750 0.6395 0.2629 0.078 Uiso 1 1 calc R . . . .
C93 C 0.2167(3) 0.6431(3) 0.2368(4) 0.0690(19) Uani 1 1 d . . . . .
H93 H 0.1913 0.6536 0.1913 0.083 Uiso 1 1 calc R . . . .
C94 C 0.2643(2) 0.6354(2) 0.2615(3) 0.0571(15) Uani 1 1 d . . . . .
H94 H 0.2716 0.6409 0.2333 0.069 Uiso 1 1 calc R . . . .
C95 C 0.3000(2) 0.6196(2) 0.3272(3) 0.0493(13) Uani 1 1 d . . . . .
C96 C 0.3525(2) 0.60839(19) 0.3627(3) 0.0460(13) Uani 1 1 d . . . . .
C97 C 0.4303(2) 0.5821(3) 0.4657(3) 0.0531(15) Uani 1 1 d . . . . .
H97A H 0.4383 0.5856 0.4364 0.064 Uiso 1 1 calc R . . . .
H97B H 0.4352 0.5504 0.4794 0.064 Uiso 1 1 calc R . . . .
C98 C 0.4643(2) 0.6097(2) 0.5278(3) 0.0439(12) Uani 1 1 d . . . . .
C99 C 0.4621(2) 0.6558(2) 0.5215(3) 0.0482(13) Uani 1 1 d . . . . .
H99 H 0.4391 0.6688 0.4771 0.058 Uiso 1 1 calc R . . . .
C100 C 0.4928(2) 0.6833(2) 0.5787(4) 0.0544(15) Uani 1 1 d . . . . .
H100 H 0.4905 0.7147 0.5733 0.065 Uiso 1 1 calc R . . . .
C101 C 0.5266(2) 0.6645(2) 0.6433(3) 0.0478(13) Uani 1 1 d . . . . .
H101 H 0.5474 0.6832 0.6826 0.057 Uiso 1 1 calc R . . . .
C102 C 0.5305(2) 0.61886(19) 0.6512(3) 0.0410(11) Uani 1 1 d . . . . .
C103 C 0.49891(18) 0.5918(2) 0.5936(3) 0.0413(10) Uani 1 1 d . . . . .
H103 H 0.5010 0.5604 0.5992 0.050 Uiso 1 1 calc R . . . .
C104 C 0.5680(2) 0.5980(2) 0.7213(3) 0.0470(12) Uani 1 1 d . . . . .
H10A H 0.5881 0.6217 0.7561 0.056 Uiso 1 1 calc R . . . .
H10B H 0.5508 0.5815 0.7328 0.056 Uiso 1 1 calc R . . . .
C105 C 0.6075(2) 0.5259(2) 0.7440(3) 0.0458(12) Uani 1 1 d . . . . .
C106 C 0.6434(2) 0.5001(2) 0.7451(3) 0.0461(12) Uani 1 1 d . . . . .
C107 C 0.6757(2) 0.5190(2) 0.7401(4) 0.0531(14) Uani 1 1 d . . . . .
H107 H 0.6769 0.5503 0.7368 0.064 Uiso 1 1 calc R . . . .
C108 C 0.7062(2) 0.4915(2) 0.7399(4) 0.0545(15) Uani 1 1 d . . . . .
H108 H 0.7275 0.5039 0.7346 0.065 Uiso 1 1 calc R . . . .
C109 C 0.7057(2) 0.4468(2) 0.7474(3) 0.0517(14) Uani 1 1 d . . . . .
H109 H 0.7268 0.4278 0.7479 0.062 Uiso 1 1 calc R . . . .
C110 C 0.67370(19) 0.4294(2) 0.7542(3) 0.0461(12) Uani 1 1 d . . . . .
C111 C 0.6706(2) 0.3820(2) 0.7618(3) 0.0493(13) Uani 1 1 d . . . . .
C112 C 0.6922(3) 0.3470(2) 0.7573(4) 0.0604(17) Uani 1 1 d . . . . .
H112 H 0.7143 0.3479 0.7495 0.073 Uiso 1 1 calc R . . . .
C113 C 0.6873(3) 0.2625(3) 0.7688(5) 0.075(2) Uani 1 1 d . . . . .
H113 H 0.6648 0.2445 0.7699 0.090 Uiso 1 1 calc R . . . .
C114 C 0.6782(3) 0.2492(3) 0.7073(5) 0.081(2) Uani 1 1 d . . . . .
H11A H 0.6435 0.2544 0.6666 0.121 Uiso 1 1 calc GR . . . .
H11B H 0.6860 0.2176 0.7103 0.121 Uiso 1 1 calc GR . . . .
H11C H 0.6992 0.2669 0.7038 0.121 Uiso 1 1 calc GR . . . .
C115 C 0.7401(4) 0.2552(3) 0.8380(5) 0.073(2) Uani 1 1 d . . . . .
C116 C 0.7464(4) 0.2355(3) 0.8906(6) 0.086(3) Uani 1 1 d . . . . .
H116 H 0.7185 0.2263 0.8841 0.103 Uiso 1 1 calc R . . . .
C117 C 0.7910(5) 0.2295(4) 0.9501(6) 0.107(4) Uani 1 1 d . . . . .
H117 H 0.7944 0.2157 0.9859 0.128 Uiso 1 1 calc R . . . .
C118 C 0.8338(5) 0.2420(4) 0.9638(6) 0.125(6) Uani 1 1 d . . . . .
H118 H 0.8654 0.2381 1.0081 0.150 Uiso 1 1 calc R . . . .
C119 C 0.8282(4) 0.2610(4) 0.9088(6) 0.097(3) Uani 1 1 d . . . . .
H119 H 0.8562 0.2693 0.9151 0.116 Uiso 1 1 calc R . . . .
C120 C 0.7816(3) 0.2669(3) 0.8469(4) 0.0676(19) Uani 1 1 d . . . . .
H120 H 0.7771 0.2791 0.8095 0.081 Uiso 1 1 calc R . . . .
C121 C 0.5029(3) 0.7584(2) 0.7334(4) 0.0626(17) Uani 1 1 d . . . . .
H121 H 0.4980 0.7440 0.7608 0.075 Uiso 1 1 calc R . . . .
C122 C 0.5498(3) 0.7698(3) 0.7619(4) 0.071(2) Uani 1 1 d . . . . .
H122 H 0.5769 0.7639 0.8091 0.085 Uiso 1 1 calc R . . . .
C123 C 0.5580(3) 0.7901(3) 0.7219(4) 0.0681(19) Uani 1 1 d . . . . .
H123 H 0.5905 0.7973 0.7415 0.082 Uiso 1 1 calc R . . . .
C124 C 0.5184(3) 0.7996(2) 0.6538(4) 0.0592(16) Uani 1 1 d . . . . .
H124 H 0.5233 0.8135 0.6262 0.071 Uiso 1 1 calc R . . . .
C125 C 0.4708(3) 0.7884(2) 0.6259(4) 0.0540(14) Uani 1 1 d . . . . .
H125 H 0.4435 0.7952 0.5792 0.065 Uiso 1 1 calc R . . . .
C126 C 0.4628(2) 0.7675(2) 0.6653(3) 0.0523(14) Uani 1 1 d . . . . .
C127 C 0.4113(2) 0.7528(2) 0.6308(3) 0.0513(13) Uani 1 1 d . . . . .
H127 H 0.3877 0.7715 0.5887 0.062 Uiso 1 1 calc R . . . .
C128 C 0.3977(3) 0.7567(2) 0.6744(5) 0.0641(18) Uani 1 1 d . . . . .
H12A H 0.3624 0.7507 0.6460 0.096 Uiso 1 1 calc GR . . . .
H12B H 0.4051 0.7868 0.6935 0.096 Uiso 1 1 calc GR . . . .
H12C H 0.4168 0.7350 0.7120 0.096 Uiso 1 1 calc GR . . . .
C129 C 0.4278(2) 0.66904(19) 0.6466(3) 0.0425(11) Uani 1 1 d . . . . .
H129 H 0.4522 0.6670 0.6952 0.051 Uiso 1 1 calc R . . . .
C130 C 0.4088(2) 0.63557(19) 0.6007(3) 0.0415(11) Uani 1 1 d . . . . .
C131 C 0.41928(19) 0.58764(19) 0.6113(3) 0.0419(11) Uani 1 1 d . . . . .
C132 C 0.4534(2) 0.5690(2) 0.6761(3) 0.0465(12) Uani 1 1 d . . . . .
H132 H 0.4705 0.5873 0.7158 0.056 Uiso 1 1 calc R . . . .
C133 C 0.4626(2) 0.5240(2) 0.6828(3) 0.0497(13) Uani 1 1 d . . . . .
H133 H 0.4864 0.5109 0.7270 0.060 Uiso 1 1 calc R . . . .
C134 C 0.4364(2) 0.4981(2) 0.6240(3) 0.0492(13) Uani 1 1 d . . . . .
H134 H 0.4416 0.4669 0.6272 0.059 Uiso 1 1 calc R . . . .
C135 C 0.40238(19) 0.51840(19) 0.5603(3) 0.0415(11) Uani 1 1 d . . . . .
C136 C 0.3695(2) 0.4936(2) 0.4920(3) 0.0469(13) Uani 1 1 d . . . . .
C137 C 0.3529(2) 0.4238(2) 0.4309(3) 0.0492(13) Uani 1 1 d . . . . .
H13A H 0.3286 0.4426 0.3903 0.059 Uiso 1 1 calc R . . . .
H13B H 0.3346 0.4007 0.4332 0.059 Uiso 1 1 calc R . . . .
C138 C 0.3856(2) 0.4020(2) 0.4230(3) 0.0463(12) Uani 1 1 d . . . . .
C139 C 0.3918(3) 0.3565(2) 0.4272(4) 0.0544(14) Uani 1 1 d . . . . .
H139 H 0.3746 0.3381 0.4348 0.065 Uiso 1 1 calc R . . . .
C140 C 0.4229(3) 0.3374(2) 0.4203(5) 0.0652(18) Uani 1 1 d . . . . .
H140 H 0.4271 0.3061 0.4239 0.078 Uiso 1 1 calc R . . . .
C141 C 0.4480(3) 0.3629(2) 0.4084(4) 0.0555(15) Uani 1 1 d . . . . .
H141 H 0.4685 0.3492 0.4027 0.067 Uiso 1 1 calc R . . . .
C142 C 0.4429(2) 0.4090(2) 0.4048(3) 0.0475(12) Uani 1 1 d . . . . .
C143 C 0.41214(19) 0.4285(2) 0.4125(3) 0.0422(11) Uani 1 1 d . . . . .
H143 H 0.4090 0.4599 0.4107 0.051 Uiso 1 1 calc R . . . .
C144 C 0.4712(2) 0.4377(2) 0.3933(3) 0.0500(13) Uani 1 1 d . . . . .
H14A H 0.4599 0.4688 0.3857 0.060 Uiso 1 1 calc R . . . .
H14B H 0.5068 0.4368 0.4349 0.060 Uiso 1 1 calc R . . . .
C145 C 0.5022(2) 0.40471(18) 0.3459(3) 0.0450(12) Uani 1 1 d . . . . .
C146 C 0.4917(2) 0.3945(2) 0.2804(4) 0.0527(14) Uani 1 1 d . . . . .
C147 C 0.5259(3) 0.3762(3) 0.2787(5) 0.068(2) Uani 1 1 d . . . . .
H147 H 0.5582 0.3685 0.3196 0.082 Uiso 1 1 calc R . . . .
C148 C 0.5103(3) 0.3696(4) 0.2132(6) 0.095(4) Uani 1 1 d . . . . .
H148 H 0.5323 0.3570 0.2093 0.114 Uiso 1 1 calc R . . . .
C149 C 0.4641(4) 0.3811(4) 0.1560(6) 0.100(4) Uani 1 1 d . . . . .
H149 H 0.4535 0.3765 0.1119 0.120 Uiso 1 1 calc R . . . .
C150 C 0.4319(3) 0.3999(3) 0.1623(5) 0.074(2) Uani 1 1 d . . . . .
C151 C 0.3824(3) 0.4161(4) 0.1096(4) 0.080(3) Uani 1 1 d . . . . .
C152 C 0.3542(4) 0.4216(5) 0.0410(5) 0.094(3) Uani 1 1 d . . . . .
H152 H 0.3608 0.4126 0.0130 0.113 Uiso 1 1 calc R . . . .
C153 C 0.2762(5) 0.4642(5) -0.0452(6) 0.108(4) Uani 1 1 d . U . . .
H153 H 0.2626 0.4402 -0.0804 0.130 Uiso 1 1 calc R . . . .
C154 C 0.2378(5) 0.4778(5) -0.0492(6) 0.117(5) Uani 1 1 d . . . . .
H15A H 0.2143 0.4533 -0.0667 0.176 Uiso 1 1 calc GR . . . .
H15B H 0.2210 0.5033 -0.0802 0.176 Uiso 1 1 calc GR . . . .
H15C H 0.2511 0.4863 -0.0034 0.176 Uiso 1 1 calc GR . . . .
C155 C 0.3044(4) 0.4961(4) -0.0536(6) 0.099(3) Uani 1 1 d . U . . .
C156 C 0.3422(6) 0.5218(5) 0.0001(8) 0.129(4) Uani 1 1 d . U . . .
H156 H 0.3508 0.5210 0.0433 0.155 Uiso 1 1 calc R . . . .
C157 C 0.3692(7) 0.5507(6) -0.0108(9) 0.140(5) Uani 1 1 d . U . . .
H157 H 0.3972 0.5671 0.0263 0.168 Uiso 1 1 calc R . . . .
C158 C 0.3548(6) 0.5533(6) -0.0694(9) 0.138(5) Uani 1 1 d . U . . .
H158 H 0.3701 0.5749 -0.0764 0.165 Uiso 1 1 calc R . . . .
C159 C 0.3192(8) 0.5281(8) -0.1237(11) 0.178(8) Uani 1 1 d . U . . .
H159 H 0.3117 0.5304 -0.1661 0.214 Uiso 1 1 calc R . . . .
C160 C 0.2927(7) 0.4972(7) -0.1157(8) 0.156(7) Uani 1 1 d . U . . .
H160 H 0.2680 0.4783 -0.1523 0.187 Uiso 1 1 calc R . . . .
P3 P 0.08788(8) 0.67887(8) 0.29710(15) 0.0821(7) Uani 1 1 d . . . . .
F19 F 0.0349(2) 0.6585(2) 0.2370(4) 0.0951(17) Uani 1 1 d . . . . .
F20 F 0.0666(3) 0.7081(3) 0.3204(4) 0.132(3) Uani 1 1 d . . . . .
F21 F 0.0715(3) 0.7178(3) 0.2414(6) 0.149(4) Uani 1 1 d . . . . .
F22 F 0.1097(2) 0.6519(3) 0.2699(4) 0.130(3) Uani 1 1 d . . . . .
F23 F 0.1025(3) 0.6401(3) 0.3457(4) 0.110(2) Uani 1 1 d . . . . .
F24 F 0.1393(3) 0.7008(3) 0.3489(8) 0.196(6) Uani 1 1 d . . . . .
P2 P 0.30631(12) 0.36157(8) 0.84936(11) 0.0961(9) Uani 1 1 d . . . . .
F7 F 0.3068(6) 0.3774(3) 0.9053(5) 0.195(6) Uani 1 1 d . . . . .
F8 F 0.2491(3) 0.3636(3) 0.7896(3) 0.108(2) Uani 1 1 d . . . . .
F9 F 0.3040(3) 0.3119(2) 0.8655(3) 0.136(3) Uani 1 1 d . . . . .
F10 F 0.3652(4) 0.3592(5) 0.9079(5) 0.206(7) Uani 1 1 d . . . . .
F11 F 0.3127(5) 0.4099(3) 0.8323(4) 0.211(8) Uani 1 1 d . . . . .
F12 F 0.3082(3) 0.3453(4) 0.7928(4) 0.145(3) Uani 1 1 d . . . . .
P1 P 0.43807(10) 0.65155(7) 1.13213(11) 0.0738(5) Uani 1 1 d . . . . .
F1 F 0.4618(2) 0.6523(2) 1.2086(3) 0.0916(17) Uani 1 1 d . . . . .
F2 F 0.4064(6) 0.6911(5) 1.1222(4) 0.260(11) Uani 1 1 d . . . . .
F3 F 0.4002(3) 0.6164(5) 1.1184(5) 0.180(6) Uani 1 1 d . . . . .
F4 F 0.4683(3) 0.6111(3) 1.1423(5) 0.144(4) Uani 1 1 d . . . . .
F5 F 0.4681(7) 0.6884(4) 1.1404(8) 0.234(8) Uani 1 1 d . . . . .
F6 F 0.4098(7) 0.6512(3) 1.0543(5) 0.230(8) Uani 1 1 d . . . . .
P4 P 0.20867(8) 0.34590(8) 0.28201(12) 0.0679(5) Uani 1 1 d . . . . .
F13 F 0.1843(3) 0.3225(2) 0.3054(5) 0.117(2) Uani 1 1 d . . . . .
F14 F 0.1724(4) 0.3853(3) 0.2625(5) 0.140(3) Uani 1 1 d . . . . .
F15 F 0.1679(3) 0.3284(5) 0.2074(4) 0.168(5) Uani 1 1 d . . . . .
F16 F 0.2431(3) 0.3062(2) 0.2995(4) 0.113(2) Uani 1 1 d . . . . .
F17 F 0.2486(2) 0.3645(4) 0.3567(5) 0.172(5) Uani 1 1 d . . . . .
F18 F 0.2302(5) 0.3712(3) 0.2559(7) 0.177(5) Uani 1 1 d . . . . .
C161 C 0.0890(8) 0.6478(9) 0.0537(11) 0.111(5) Uani 0.5 1 d D U P . .
H161 H 0.0780 0.6208 0.0283 0.133 Uiso 0.5 1 calc R . P . .
C162 C 0.1146(9) 0.6811(8) 0.0527(12) 0.113(5) Uani 0.5 1 d D U P . .
H162 H 0.1220 0.6781 0.0242 0.135 Uiso 0.5 1 calc R . P . .
C163 C 0.1295(9) 0.7188(8) 0.0923(11) 0.111(5) Uani 0.5 1 d D U P . .
H163 H 0.1474 0.7383 0.0872 0.133 Uiso 0.5 1 calc R . P . .
C164 C 0.1255(11) 0.7359(10) 0.1377(15) 0.130(6) Uani 0.5 1 d D U P . .
H164 H 0.1372 0.7628 0.1631 0.156 Uiso 0.5 1 calc R . P . .
C165 C 0.0990(7) 0.7013(8) 0.1344(11) 0.107(4) Uani 0.5 1 d D U P . .
H165 H 0.0904 0.7058 0.1614 0.128 Uiso 0.5 1 calc R . P . .
C166 C 0.0821(9) 0.6604(8) 0.0986(12) 0.116(5) Uani 0.5 1 d D U P . .
C167 C 0.0489(14) 0.6376(15) 0.099(2) 0.154(10) Uani 0.5 1 d D U P . .
H16A H 0.0490 0.6510 0.1336 0.231 Uiso 0.5 1 calc R . P . .
H16B H 0.0157 0.6396 0.0538 0.231 Uiso 0.5 1 calc R . P . .
H16C H 0.0587 0.6063 0.1108 0.231 Uiso 0.5 1 calc R . P . .
C189 C -0.1155(4) 0.5445(6) 0.0871(6) 0.110(3) Uani 1 1 d . U . . .
H189 H -0.1440 0.5351 0.0788 0.133 Uiso 1 1 calc R . . . .
C190 C -0.1048(4) 0.5909(6) 0.0920(5) 0.106(3) Uani 1 1 d . U . . .
H190 H -0.1253 0.6119 0.0899 0.127 Uiso 1 1 calc R . . . .
C191 C -0.0670(5) 0.6054(7) 0.0995(7) 0.132(4) Uani 1 1 d . U . . .
H191 H -0.0616 0.6360 0.0979 0.159 Uiso 1 1 calc R . . . .
C192 C -0.0348(6) 0.5710(8) 0.1103(9) 0.147(5) Uani 1 1 d . U . . .
H192 H -0.0053 0.5795 0.1207 0.176 Uiso 1 1 calc R . . . .
C193 C -0.0458(6) 0.5236(9) 0.1057(9) 0.150(5) Uani 1 1 d . U . . .
H193 H -0.0251 0.5013 0.1109 0.180 Uiso 1 1 calc R . . . .
C194 C -0.0853(5) 0.5141(7) 0.0941(7) 0.124(4) Uani 1 1 d . U . . .
C195 C -0.0942(9) 0.4636(7) 0.0953(12) 0.191(10) Uani 1 1 d . U . . .
H19A H -0.0657 0.4509 0.1395 0.287 Uiso 1 1 calc GR . . . .
H19B H -0.0988 0.4485 0.0581 0.287 Uiso 1 1 calc GR . . . .
H19C H -0.1238 0.4597 0.0890 0.287 Uiso 1 1 calc GR . . . .
C182 C -0.2142(5) 0.4853(6) -0.0816(6) 0.108(4) Uani 1 1 d . . . . .
H182 H -0.2311 0.5040 -0.0739 0.129 Uiso 1 1 calc R . . . .
C183 C -0.2167(5) 0.4406(6) -0.0789(6) 0.112(4) Uani 1 1 d . . . . .
H183 H -0.2338 0.4291 -0.0661 0.134 Uiso 1 1 calc R . . . .
C184 C -0.1961(5) 0.4103(6) -0.0934(7) 0.133(6) Uani 1 1 d . . . . .
H184 H -0.2007 0.3791 -0.0940 0.159 Uiso 1 1 calc R . . . .
C185 C -0.1668(5) 0.4295(8) -0.1077(7) 0.127(5) Uani 1 1 d . . . . .
H185 H -0.1510 0.4109 -0.1175 0.153 Uiso 1 1 calc R . . . .
C186 C -0.1627(5) 0.4737(7) -0.1066(7) 0.115(4) Uani 1 1 d . . . . .
H186 H -0.1425 0.4864 -0.1138 0.138 Uiso 1 1 calc R . . . .
C187 C -0.1880(6) 0.5025(5) -0.0950(6) 0.118(4) Uani 1 1 d D . . . .
C188 C -0.1847(11) 0.5533(6) -0.0976(11) 0.203(13) Uani 1 1 d D . . . .
H18A H -0.1822 0.5670 -0.0613 0.304 Uiso 1 1 calc GR . . . .
H18B H -0.2143 0.5643 -0.1425 0.304 Uiso 1 1 calc GR . . . .
H18C H -0.1555 0.5610 -0.0907 0.304 Uiso 1 1 calc GR . . . .
C168 C -0.0346(6) 0.3750(8) 0.0516(9) 0.094(4) Uani 0.5 1 d D U P . .
H168 H -0.0512 0.4019 0.0279 0.113 Uiso 0.5 1 calc R . P . .
C169 C -0.0602(8) 0.3412(7) 0.0517(9) 0.098(4) Uani 0.5 1 d D U P . .
H169 H -0.0934 0.3459 0.0310 0.118 Uiso 0.5 1 calc R . P . .
C170 C -0.0380(7) 0.3003(8) 0.0817(9) 0.104(5) Uani 0.5 1 d D U P . .
H170 H -0.0566 0.2772 0.0800 0.124 Uiso 0.5 1 calc R . P . .
C171 C 0.0108(7) 0.2925(9) 0.1139(9) 0.102(4) Uani 0.5 1 d D U P . .
H171 H 0.0266 0.2647 0.1342 0.122 Uiso 0.5 1 calc R . P . .
C172 C 0.0349(9) 0.3289(7) 0.1142(11) 0.100(4) Uani 0.5 1 d D U P . .
H172 H 0.0685 0.3247 0.1365 0.120 Uiso 0.5 1 calc R . P . .
C173 C 0.0150(6) 0.3706(8) 0.0853(9) 0.100(4) Uani 0.5 1 d D U P . .
C174 C 0.0493(11) 0.4067(12) 0.1082(19) 0.150(11) Uani 0.5 1 d D U P . .
H17C H 0.0819 0.3945 0.1305 0.225 Uiso 0.5 1 calc R . P . .
H17D H 0.0377 0.4247 0.0685 0.225 Uiso 0.5 1 calc R . P . .
H17E H 0.0514 0.4253 0.1409 0.225 Uiso 0.5 1 calc R . P . .
C175 C -0.2368(6) 0.3514(7) 0.0575(7) 0.085(4) Uani 0.5 1 d D U P . .
H175 H -0.2687 0.3498 0.0429 0.102 Uiso 0.5 1 calc R . P . .
C176 C -0.1947(5) 0.3619(5) 0.1249(7) 0.081(4) Uani 0.5 1 d D U P . .
H176 H -0.1996 0.3658 0.1562 0.098 Uiso 0.5 1 calc R . P . .
C177 C -0.1471(5) 0.3673(7) 0.1519(8) 0.092(5) Uani 0.5 1 d D U P . .
H177 H -0.1215 0.3781 0.1972 0.111 Uiso 0.5 1 calc R . P . .
C178 C -0.1395(6) 0.3561(7) 0.1093(7) 0.092(5) Uani 0.5 1 d D U P . .
H178 H -0.1073 0.3551 0.1250 0.111 Uiso 0.5 1 calc R . P . .
C179 C -0.1806(5) 0.3462(6) 0.0419(8) 0.080(4) Uani 0.5 1 d D U P . .
H179 H -0.1750 0.3407 0.0118 0.096 Uiso 0.5 1 calc R . P . .
C180 C -0.2286(5) 0.3435(5) 0.0137(7) 0.070(3) Uani 0.5 1 d D U P . .
C181 C -0.2694(7) 0.3343(6) -0.0593(10) 0.077(4) Uani 0.5 1 d . . P . .
H18D H -0.3002 0.3456 -0.0732 0.116 Uiso 0.5 1 calc GR . P . .
H18E H -0.2721 0.3021 -0.0672 0.116 Uiso 0.5 1 calc GR . P . .
H18F H -0.2632 0.3490 -0.0864 0.116 Uiso 0.5 1 calc GR . P . .
C196 C 0.1927(7) 0.5086(5) 0.3570(8) 0.074(3) Uani 0.5 1 d D U P . .
H196 H 0.2262 0.4997 0.3906 0.089 Uiso 0.5 1 calc R . P . .
C197 C 0.1680(6) 0.5142(5) 0.3754(10) 0.085(3) Uani 0.5 1 d D U P . .
H197 H 0.1827 0.5085 0.4214 0.102 Uiso 0.5 1 calc R . P . .
C198 C 0.1228(6) 0.5276(5) 0.3308(8) 0.080(3) Uani 0.5 1 d D U P . .
H198 H 0.1035 0.5301 0.3430 0.096 Uiso 0.5 1 calc R . P . .
C199 C 0.1039(9) 0.5377(10) 0.2688(10) 0.103(6) Uani 0.5 1 d D U P . .
H199 H 0.0712 0.5489 0.2367 0.124 Uiso 0.5 1 calc R . P . .
C200 C 0.1295(7) 0.5326(11) 0.2499(12) 0.115(8) Uani 0.5 1 d D U P . .
H200 H 0.1164 0.5417 0.2056 0.138 Uiso 0.5 1 calc R . P . .
C201 C 0.1737(6) 0.5146(6) 0.2939(7) 0.080(3) Uani 0.5 1 d D U P . .
C202 C 0.2056(7) 0.5056(8) 0.2794(11) 0.089(4) Uani 0.5 1 d . U P . .
H20A H 0.2152 0.5338 0.2722 0.134 Uiso 0.5 1 calc GR . P . .
H20B H 0.1877 0.4873 0.2379 0.134 Uiso 0.5 1 calc GR . P . .
H20C H 0.2351 0.4897 0.3182 0.134 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 2.345(5) . ?
Cu1 N3 2.055(5) . ?
Cu1 N4 1.960(5) . ?
Cu1 N5 1.973(5) . ?
Cu1 N13 2.364(5) . ?
Cu1 N14 2.025(5) . ?
Cu2 O2 2.332(4) 2_556 ?
Cu2 N7 2.046(4) 2_556 ?
Cu2 N8 2.387(6) 2_556 ?
Cu2 N16 1.999(5) . ?
Cu2 N17 1.959(5) . ?
Cu2 N18 2.083(5) . ?
O1 C16 1.251(8) . ?
O2 Cu2 2.332(4) 2_556 ?
O2 C25 1.250(7) . ?
O3 C56 1.236(8) . ?
O4 C65 1.261(8) . ?
N1 N2 1.328(8) . ?
N1 C7 1.487(9) . ?
N1 C9 1.357(11) . ?
N2 N3 1.314(8) . ?
N3 C10 1.358(8) . ?
N4 C11 1.331(8) . ?
N4 C15 1.329(8) . ?
N5 C16 1.334(8) . ?
N5 C17 1.457(8) . ?
N6 H6 0.8800 . ?
N6 C24 1.469(8) . ?
N6 C25 1.302(8) . ?
N7 Cu2 2.046(4) 2_556 ?
N7 C26 1.363(8) . ?
N7 C30 1.333(8) . ?
N8 Cu2 2.387(6) 2_556 ?
N8 N9 1.294(9) . ?
N8 C31 1.365(8) . ?
N9 N10 1.341(9) . ?
N10 C32 1.366(9) . ?
N10 C34 1.485(12) . ?
N11 N12 1.353(8) . ?
N11 C47 1.488(9) . ?
N11 C49 1.354(8) . ?
N12 N13 1.302(8) . ?
N13 C50 1.351(8) . ?
N14 C51 1.335(8) . ?
N14 C55 1.352(8) . ?
N15 H15 0.8800 . ?
N15 C56 1.323(8) . ?
N15 C57 1.472(8) . ?
N16 C64 1.480(7) . ?
N16 C65 1.303(7) . ?
N17 C66 1.312(8) . ?
N17 C70 1.341(8) . ?
N18 N19 1.313(8) . ?
N18 C71 1.371(9) . ?
N19 N20 1.341(8) . ?
N20 C72 1.355(11) . ?
N20 C73 1.466(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.439(18) . ?
C1 C6 1.375(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.41(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.35(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(15) . ?
C6 C7 1.507(15) . ?
C7 H7 1.0000 . ?
C7 C8 1.501(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.370(10) . ?
C10 C11 1.468(9) . ?
C11 C12 1.379(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.424(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.361(9) . ?
C15 C16 1.518(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.501(10) . ?
C18 C19 1.413(9) . ?
C18 C23 1.390(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(9) . ?
C20 C21 1.387(9) . ?
C20 C24 1.530(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(11) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.509(8) . ?
C26 C27 1.372(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(8) . ?
C30 C31 1.462(9) . ?
C31 C32 1.362(10) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.40(2) . ?
C34 H34 1.0000 . ?
C34 C35 1.521(17) . ?
C35 C36 1.392(15) . ?
C35 C40 1.334(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.410(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.423(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.411(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.412(12) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.389(11) . ?
C41 C46 1.381(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.365(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.412(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.376(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(11) . ?
C46 C47 1.511(9) . ?
C47 H47 1.0000 . ?
C47 C48 1.518(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.368(9) . ?
C50 C51 1.469(9) . ?
C51 C52 1.374(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.377(9) . ?
C55 C56 1.530(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.516(8) . ?
C58 C59 1.370(10) . ?
C58 C63 1.398(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.406(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.365(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(9) . ?
C62 C63 1.414(8) . ?
C62 C64 1.497(9) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.518(8) . ?
C66 C67 1.386(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.393(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.372(13) . ?
C69 H69 0.9500 . ?
C69 C70 1.402(9) . ?
C70 C71 1.453(11) . ?
C71 C72 1.367(10) . ?
C72 H72 0.9500 . ?
C73 H73 1.0000 . ?
C73 C74 1.520(13) . ?
C73 C75 1.522(15) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.348(19) . ?
C75 C80 1.35(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.43(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.26(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.32(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.42(2) . ?
C80 H80 0.9500 . ?
Cu3 O7 2.358(5) . ?
Cu3 N23 2.058(5) . ?
Cu3 N24 1.958(5) . ?
Cu3 N25 1.984(5) . ?
Cu3 N33 2.401(5) . ?
Cu3 N34 2.036(5) . ?
Cu4 O6 2.343(5) 2_656 ?
Cu4 N27 2.034(5) 2_656 ?
Cu4 N28 2.425(6) 2_656 ?
Cu4 N36 2.003(5) . ?
Cu4 N37 1.965(5) . ?
Cu4 N38 2.098(6) . ?
O5 C96 1.259(8) . ?
O6 Cu4 2.343(5) 2_656 ?
O6 C105 1.243(8) . ?
O7 C136 1.215(8) . ?
O8 C145 1.254(8) . ?
N21 N22 1.379(8) . ?
N21 C87 1.488(11) . ?
N21 C89 1.317(11) . ?
N22 N23 1.302(8) . ?
N23 C90 1.360(9) . ?
N24 C91 1.329(8) . ?
N24 C95 1.341(9) . ?
N25 C96 1.314(9) . ?
N25 C97 1.464(6) . ?
N26 H26 0.8800 . ?
N26 C104 1.450(8) . ?
N26 C105 1.329(8) . ?
N27 Cu4 2.034(5) 2_656 ?
N27 C106 1.346(8) . ?
N27 C110 1.355(8) . ?
N28 Cu4 2.425(6) 2_656 ?
N28 N29 1.329(9) . ?
N28 C111 1.357(8) . ?
N29 N30 1.353(9) . ?
N30 C112 1.363(9) . ?
N30 C113 1.495(11) . ?
N31 N32 1.365(7) . ?
N31 C127 1.482(8) . ?
N31 C129 1.344(8) . ?
N32 N33 1.315(7) . ?
N33 C130 1.355(8) . ?
N34 C131 1.338(8) . ?
N34 C135 1.348(8) . ?
N35 H35 0.8800 . ?
N35 C136 1.337(8) . ?
N35 C137 1.470(8) . ?
N36 C144 1.455(8) . ?
N36 C145 1.308(8) . ?
N37 C146 1.310(10) . ?
N37 C150 1.325(11) . ?
N38 N39 1.297(9) . ?
N38 C151 1.354(11) . ?
N39 N40 1.362(10) . ?
N40 C152 1.353(15) . ?
N40 C153 1.477(15) . ?
C81 H81 0.9500 . ?
C81 C82 1.41(2) . ?
C81 C86 1.360(18) . ?
C82 H82 0.9500 . ?
C82 C83 1.36(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.42(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.31(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.352(17) . ?
C86 C87 1.529(18) . ?
C87 H87 1.0000 . ?
C87 C88 1.449(17) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89 0.9500 . ?
C89 C90 1.372(10) . ?
C90 C91 1.460(11) . ?
C91 C92 1.381(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.383(13) . ?
C93 H93 0.9500 . ?
C93 C94 1.407(11) . ?
C94 H94 0.9500 . ?
C94 C95 1.372(10) . ?
C95 C96 1.504(8) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.477(9) . ?
C98 C99 1.391(9) . ?
C98 C103 1.393(8) . ?
C99 H99 0.9500 . ?
C99 C100 1.393(10) . ?
C100 H100 0.9500 . ?
C100 C101 1.385(10) . ?
C101 H101 0.9500 . ?
C101 C102 1.382(8) . ?
C102 C103 1.394(8) . ?
C102 C104 1.508(8) . ?
C103 H103 0.9500 . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C105 C106 1.501(9) . ?
C106 C107 1.389(8) . ?
C107 H107 0.9500 . ?
C107 C108 1.385(10) . ?
C108 H108 0.9500 . ?
C108 C109 1.361(10) . ?
C109 H109 0.9500 . ?
C109 C110 1.390(9) . ?
C110 C111 1.455(9) . ?
C111 C112 1.366(11) . ?
C112 H112 0.9500 . ?
C113 H113 1.0000 . ?
C113 C114 1.464(15) . ?
C113 C115 1.541(13) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C116 1.371(12) . ?
C115 C120 1.408(11) . ?
C116 H116 0.9500 . ?
C116 C117 1.312(17) . ?
C117 H117 0.9500 . ?
C117 C118 1.40(2) . ?
C118 H118 0.9500 . ?
C118 C119 1.43(2) . ?
C119 H119 0.9500 . ?
C119 C120 1.366(13) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C121 C122 1.374(12) . ?
C121 C126 1.381(10) . ?
C122 H122 0.9500 . ?
C122 C123 1.403(13) . ?
C123 H123 0.9500 . ?
C123 C124 1.379(11) . ?
C124 H124 0.9500 . ?
C124 C125 1.397(10) . ?
C125 H125 0.9500 . ?
C125 C126 1.392(10) . ?
C126 C127 1.505(9) . ?
C127 H127 1.0000 . ?
C127 C128 1.522(10) . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C129 H129 0.9500 . ?
C129 C130 1.350(8) . ?
C130 C131 1.470(8) . ?
C131 C132 1.385(9) . ?
C132 H132 0.9500 . ?
C132 C133 1.378(9) . ?
C133 H133 0.9500 . ?
C133 C134 1.387(9) . ?
C134 H134 0.9500 . ?
C134 C135 1.388(9) . ?
C135 C136 1.525(8) . ?
C137 H13A 0.9900 . ?
C137 H13B 0.9900 . ?
C137 C138 1.485(8) . ?
C138 C139 1.379(9) . ?
C138 C143 1.414(9) . ?
C139 H139 0.9500 . ?
C139 C140 1.383(10) . ?
C140 H140 0.9500 . ?
C140 C141 1.375(11) . ?
C141 H141 0.9500 . ?
C141 C142 1.392(9) . ?
C142 C143 1.392(8) . ?
C142 C144 1.520(9) . ?
C143 H143 0.9500 . ?
C144 H14A 0.9900 . ?
C144 H14B 0.9900 . ?
C145 C146 1.515(9) . ?
C146 C147 1.387(9) . ?
C147 H147 0.9500 . ?
C147 C148 1.413(14) . ?
C148 H148 0.9500 . ?
C148 C149 1.352(17) . ?
C149 H149 0.9500 . ?
C149 C150 1.406(12) . ?
C150 C151 1.439(14) . ?
C151 C152 1.357(13) . ?
C152 H152 0.9500 . ?
C153 H153 1.0000 . ?
C153 C154 1.39(2) . ?
C153 C155 1.526(19) . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C155 C156 1.373(17) . ?
C155 C160 1.37(2) . ?
C156 H156 0.9500 . ?
C156 C157 1.47(2) . ?
C157 H157 0.9500 . ?
C157 C158 1.25(2) . ?
C158 H158 0.9500 . ?
C158 C159 1.35(2) . ?
C159 H159 0.9500 . ?
C159 C160 1.45(3) . ?
C160 H160 0.9500 . ?
P3 F19 1.587(6) . ?
P3 F20 1.539(7) . ?
P3 F21 1.640(8) . ?
P3 F22 1.593(8) . ?
P3 F23 1.533(7) . ?
P3 F24 1.546(9) . ?
P2 F7 1.523(10) . ?
P2 F8 1.563(7) . ?
P2 F9 1.569(7) . ?
P2 F10 1.603(11) . ?
P2 F11 1.583(9) . ?
P2 F12 1.600(10) . ?
P1 F1 1.561(6) . ?
P1 F2 1.552(10) . ?
P1 F3 1.577(10) . ?
P1 F4 1.538(7) . ?
P1 F5 1.467(9) . ?
P1 F6 1.549(8) . ?
P4 F13 1.541(6) . ?
P4 F14 1.583(8) . ?
P4 F15 1.557(7) . ?
P4 F16 1.563(7) . ?
P4 F17 1.565(7) . ?
P4 F18 1.540(7) . ?
C161 H161 0.9500 . ?
C161 C162 1.378(14) . ?
C161 C166 1.405(14) . ?
C162 H162 0.9500 . ?
C162 C163 1.379(14) . ?
C163 H163 0.9500 . ?
C163 C164 1.386(14) . ?
C164 H164 0.9500 . ?
C164 C165 1.381(14) . ?
C165 H165 0.9500 . ?
C165 C166 1.415(14) . ?
C166 C167 1.40(2) . ?
C167 H16A 0.9800 . ?
C167 H16B 0.9800 . ?
C167 H16C 0.9800 . ?
C189 H189 0.9500 . ?
C189 C190 1.43(2) . ?
C189 C194 1.34(2) . ?
C190 H190 0.9500 . ?
C190 C191 1.33(2) . ?
C191 H191 0.9500 . ?
C191 C192 1.44(3) . ?
C192 H192 0.9500 . ?
C192 C193 1.46(3) . ?
C193 H193 0.9500 . ?
C193 C194 1.29(2) . ?
C194 C195 1.56(3) . ?
C195 H19A 0.9800 . ?
C195 H19B 0.9800 . ?
C195 H19C 0.9800 . ?
C182 H182 0.9500 . ?
C182 C183 1.35(2) . ?
C182 C187 1.32(2) . ?
C183 H183 0.9500 . ?
C183 C184 1.38(2) . ?
C184 H184 0.9500 . ?
C184 C185 1.46(3) . ?
C185 H185 0.9500 . ?
C185 C186 1.34(3) . ?
C186 H186 0.9500 . ?
C186 C187 1.43(2) . ?
C187 C188 1.54(2) . ?
C188 H18A 0.9800 . ?
C188 H18B 0.9800 . ?
C188 H18C 0.9800 . ?
C168 H168 0.9500 . ?
C168 C169 1.381(14) . ?
C168 C173 1.388(14) . ?
C169 H169 0.9500 . ?
C169 C170 1.391(14) . ?
C170 H170 0.9500 . ?
C170 C171 1.385(14) . ?
C171 H171 0.9500 . ?
C171 C172 1.399(14) . ?
C172 H172 0.9500 . ?
C172 C173 1.391(14) . ?
C173 C174 1.45(2) . ?
C174 H17C 0.9800 . ?
C174 H17D 0.9800 . ?
C174 H17E 0.9800 . ?
C175 H175 0.9500 . ?
C175 C176 1.397(13) . ?
C175 C180 1.381(13) . ?
C176 H176 0.9500 . ?
C176 C177 1.376(13) . ?
C177 H177 0.9500 . ?
C177 C178 1.358(14) . ?
C178 H178 0.9500 . ?
C178 C179 1.383(13) . ?
C179 H179 0.9500 . ?
C179 C180 1.373(13) . ?
C180 C181 1.46(2) . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C196 H196 0.9500 . ?
C196 C197 1.282(13) . ?
C196 C201 1.307(13) . ?
C197 H197 0.9500 . ?
C197 C198 1.290(13) . ?
C198 H198 0.9500 . ?
C198 C199 1.305(13) . ?
C199 H199 0.9500 . ?
C199 C200 1.321(13) . ?
C200 H200 0.9500 . ?
C200 C201 1.317(13) . ?
C201 C202 1.47(3) . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 N13 151.70(18) . . ?
N3 Cu1 O3 94.0(2) . . ?
N3 Cu1 N13 83.9(2) . . ?
N4 Cu1 O3 106.07(19) . . ?
N4 Cu1 N3 78.7(2) . . ?
N4 Cu1 N5 81.3(2) . . ?
N4 Cu1 N13 101.2(2) . . ?
N4 Cu1 N14 174.4(2) . . ?
N5 Cu1 O3 90.2(2) . . ?
N5 Cu1 N3 160.0(2) . . ?
N5 Cu1 N13 101.3(2) . . ?
N5 Cu1 N14 104.2(2) . . ?
N14 Cu1 O3 75.03(19) . . ?
N14 Cu1 N3 95.81(19) . . ?
N14 Cu1 N13 77.11(19) . . ?
O2 Cu2 N8 150.81(17) 2_556 2_556 ?
N7 Cu2 O2 75.58(17) 2_556 2_556 ?
N7 Cu2 N8 75.73(19) 2_556 2_556 ?
N7 Cu2 N18 99.9(2) 2_556 . ?
N16 Cu2 O2 90.41(18) . 2_556 ?
N16 Cu2 N7 101.49(18) . 2_556 ?
N16 Cu2 N8 100.4(2) . 2_556 ?
N16 Cu2 N18 158.6(2) . . ?
N17 Cu2 O2 103.34(19) . 2_556 ?
N17 Cu2 N7 178.0(2) . 2_556 ?
N17 Cu2 N8 105.2(2) . 2_556 ?
N17 Cu2 N16 80.1(2) . . ?
N17 Cu2 N18 78.5(2) . . ?
N18 Cu2 O2 93.1(2) . 2_556 ?
N18 Cu2 N8 86.6(2) . 2_556 ?
C25 O2 Cu2 110.2(4) . 2_556 ?
C56 O3 Cu1 110.8(4) . . ?
N2 N1 C7 118.9(7) . . ?
N2 N1 C9 112.0(6) . . ?
C9 N1 C7 129.0(7) . . ?
N3 N2 N1 105.5(5) . . ?
N2 N3 Cu1 133.9(4) . . ?
N2 N3 C10 111.1(5) . . ?
C10 N3 Cu1 113.1(4) . . ?
C11 N4 Cu1 120.4(4) . . ?
C15 N4 Cu1 116.3(4) . . ?
C15 N4 C11 123.3(6) . . ?
C16 N5 Cu1 116.0(4) . . ?
C16 N5 C17 118.3(5) . . ?
C17 N5 Cu1 125.5(4) . . ?
C24 N6 H6 118.9 . . ?
C25 N6 H6 118.9 . . ?
C25 N6 C24 122.1(5) . . ?
C26 N7 Cu2 118.8(4) . 2_556 ?
C30 N7 Cu2 121.3(4) . 2_556 ?
C30 N7 C26 119.9(5) . . ?
N9 N8 Cu2 145.0(4) . 2_556 ?
N9 N8 C31 108.2(5) . . ?
C31 N8 Cu2 106.7(4) . 2_556 ?
N8 N9 N10 108.6(5) . . ?
N9 N10 C32 110.0(6) . . ?
N9 N10 C34 121.0(6) . . ?
C32 N10 C34 129.0(7) . . ?
N12 N11 C47 120.2(5) . . ?
N12 N11 C49 110.8(5) . . ?
C49 N11 C47 129.0(6) . . ?
N13 N12 N11 106.7(5) . . ?
N12 N13 Cu1 144.4(4) . . ?
N12 N13 C50 109.8(5) . . ?
C50 N13 Cu1 105.8(4) . . ?
C51 N14 Cu1 120.0(4) . . ?
C51 N14 C55 119.4(5) . . ?
C55 N14 Cu1 120.4(4) . . ?
C56 N15 H15 119.5 . . ?
C56 N15 C57 121.1(5) . . ?
C57 N15 H15 119.5 . . ?
C64 N16 Cu2 124.5(4) . . ?
C65 N16 Cu2 116.6(4) . . ?
C65 N16 C64 118.9(5) . . ?
C66 N17 Cu2 116.9(4) . . ?
C66 N17 C70 122.2(5) . . ?
C70 N17 Cu2 120.9(5) . . ?
N19 N18 Cu2 137.0(4) . . ?
N19 N18 C71 110.1(5) . . ?
C71 N18 Cu2 112.5(5) . . ?
N18 N19 N20 106.5(6) . . ?
N19 N20 C72 111.0(6) . . ?
N19 N20 C73 119.3(7) . . ?
C72 N20 C73 128.8(7) . . ?
C2 C1 H1 117.8 . . ?
C6 C1 H1 117.8 . . ?
C6 C1 C2 124.5(12) . . ?
C1 C2 H2 123.7 . . ?
C3 C2 C1 112.6(14) . . ?
C3 C2 H2 123.7 . . ?
C2 C3 H3 118.0 . . ?
C2 C3 C4 124.0(13) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(13) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(14) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.2(12) . . ?
C1 C6 C7 122.6(9) . . ?
C5 C6 C7 119.2(10) . . ?
N1 C7 C6 109.2(7) . . ?
N1 C7 H7 108.4 . . ?
N1 C7 C8 110.6(8) . . ?
C6 C7 H7 108.4 . . ?
C8 C7 C6 111.6(8) . . ?
C8 C7 H7 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 127.7 . . ?
N1 C9 C10 104.7(6) . . ?
C10 C9 H9 127.7 . . ?
N3 C10 C9 106.6(6) . . ?
N3 C10 C11 115.8(6) . . ?
C9 C10 C11 137.5(7) . . ?
N4 C11 C10 111.3(5) . . ?
N4 C11 C12 119.5(6) . . ?
C12 C11 C10 129.2(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(6) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.3(6) . . ?
C15 C14 H14 120.8 . . ?
N4 C15 C14 120.2(6) . . ?
N4 C15 C16 113.5(5) . . ?
C14 C15 C16 126.4(6) . . ?
O1 C16 N5 128.5(6) . . ?
O1 C16 C15 118.8(6) . . ?
N5 C16 C15 112.7(5) . . ?
N5 C17 H17A 109.4 . . ?
N5 C17 H17B 109.4 . . ?
N5 C17 C18 111.1(5) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C19 C18 C17 120.7(6) . . ?
C23 C18 C17 121.6(6) . . ?
C23 C18 C19 117.6(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C24 119.3(6) . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 C24 120.3(6) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(7) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.5(6) . . ?
C22 C23 H23 119.2 . . ?
N6 C24 C20 111.1(5) . . ?
N6 C24 H24A 109.4 . . ?
N6 C24 H24B 109.4 . . ?
C20 C24 H24A 109.4 . . ?
C20 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O2 C25 N6 124.3(6) . . ?
O2 C25 C26 118.7(5) . . ?
N6 C25 C26 116.9(5) . . ?
N7 C26 C25 114.4(5) . . ?
N7 C26 C27 120.7(5) . . ?
C27 C26 C25 124.9(5) . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(6) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(6) . . ?
C30 C29 H29 120.5 . . ?
N7 C30 C29 121.6(6) . . ?
N7 C30 C31 116.2(5) . . ?
C29 C30 C31 122.2(5) . . ?
N8 C31 C30 120.1(6) . . ?
C32 C31 N8 109.2(6) . . ?
C32 C31 C30 130.7(6) . . ?
N10 C32 H32 128.0 . . ?
C31 C32 N10 104.0(6) . . ?
C31 C32 H32 128.0 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
N10 C34 H34 106.7 . . ?
N10 C34 C35 109.1(10) . . ?
C33 C34 N10 111.1(9) . . ?
C33 C34 H34 106.7 . . ?
C33 C34 C35 115.9(9) . . ?
C35 C34 H34 106.7 . . ?
C36 C35 C34 122.3(9) . . ?
C40 C35 C34 113.6(10) . . ?
C40 C35 C36 123.9(12) . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C37 122.2(11) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 121.8 . . ?
C36 C37 C38 116.3(12) . . ?
C38 C37 H37 121.8 . . ?
C37 C38 H38 121.3 . . ?
C39 C38 C37 117.5(13) . . ?
C39 C38 H38 121.3 . . ?
C38 C39 H39 117.2 . . ?
C38 C39 C40 125.6(14) . . ?
C40 C39 H39 117.2 . . ?
C35 C40 C39 114.3(13) . . ?
C35 C40 H40 122.8 . . ?
C39 C40 H40 122.8 . . ?
C42 C41 H41 119.8 . . ?
C46 C41 H41 119.8 . . ?
C46 C41 C42 120.4(7) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.5(8) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 121.1 . . ?
C42 C43 C44 117.7(8) . . ?
C44 C43 H43 121.1 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(8) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(8) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C47 119.1(6) . . ?
C45 C46 C41 118.9(7) . . ?
C45 C46 C47 121.9(7) . . ?
N11 C47 C46 108.1(6) . . ?
N11 C47 H47 107.7 . . ?
N11 C47 C48 110.4(5) . . ?
C46 C47 H47 107.7 . . ?
C46 C47 C48 115.1(7) . . ?
C48 C47 H47 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N11 C49 H49 127.9 . . ?
N11 C49 C50 104.2(5) . . ?
C50 C49 H49 127.9 . . ?
N13 C50 C49 108.5(5) . . ?
N13 C50 C51 120.9(5) . . ?
C49 C50 C51 130.6(6) . . ?
N14 C51 C50 116.0(5) . . ?
N14 C51 C52 121.7(6) . . ?
C52 C51 C50 122.3(6) . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.4(6) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.7(6) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.8(6) . . ?
C55 C54 H54 120.6 . . ?
N14 C55 C54 122.0(6) . . ?
N14 C55 C56 113.8(5) . . ?
C54 C55 C56 124.2(6) . . ?
O3 C56 N15 125.1(6) . . ?
O3 C56 C55 118.0(6) . . ?
N15 C56 C55 116.9(5) . . ?
N15 C57 H57A 109.3 . . ?
N15 C57 H57B 109.3 . . ?
N15 C57 C58 111.5(5) . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
C59 C58 C57 120.7(6) . . ?
C59 C58 C63 119.1(6) . . ?
C63 C58 C57 120.1(6) . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.4(6) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.4(7) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.7(6) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C63 118.9(6) . . ?
C61 C62 C64 121.4(5) . . ?
C63 C62 C64 119.7(5) . . ?
C58 C63 C62 120.5(6) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
N16 C64 C62 112.1(5) . . ?
N16 C64 H64A 109.2 . . ?
N16 C64 H64B 109.2 . . ?
C62 C64 H64A 109.2 . . ?
C62 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
O4 C65 N16 129.8(6) . . ?
O4 C65 C66 117.6(5) . . ?
N16 C65 C66 112.6(5) . . ?
N17 C66 C65 113.8(5) . . ?
N17 C66 C67 120.6(6) . . ?
C67 C66 C65 125.6(6) . . ?
C66 C67 H67 120.6 . . ?
C66 C67 C68 118.8(7) . . ?
C68 C67 H67 120.6 . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.8(6) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 120.8 . . ?
C68 C69 C70 118.5(7) . . ?
C70 C69 H69 120.8 . . ?
N17 C70 C69 120.0(7) . . ?
N17 C70 C71 111.5(5) . . ?
C69 C70 C71 128.5(7) . . ?
N18 C71 C70 116.6(6) . . ?
C72 C71 N18 106.9(7) . . ?
C72 C71 C70 136.5(7) . . ?
N20 C72 C71 105.5(6) . . ?
N20 C72 H72 127.3 . . ?
C71 C72 H72 127.3 . . ?
N20 C73 H73 108.0 . . ?
N20 C73 C74 110.4(8) . . ?
N20 C73 C75 108.7(8) . . ?
C74 C73 H73 108.0 . . ?
C74 C73 C75 113.7(8) . . ?
C75 C73 H73 108.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C73 123.1(12) . . ?
C76 C75 C80 116.9(14) . . ?
C80 C75 C73 119.7(13) . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C77 119.7(16) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 120.3 . . ?
C78 C77 C76 119.3(19) . . ?
C78 C77 H77 120.3 . . ?
C77 C78 H78 117.4 . . ?
C77 C78 C79 125(2) . . ?
C79 C78 H78 117.4 . . ?
C78 C79 H79 122.4 . . ?
C78 C79 C80 115(2) . . ?
C80 C79 H79 122.4 . . ?
C75 C80 C79 122.6(18) . . ?
C75 C80 H80 118.7 . . ?
C79 C80 H80 118.7 . . ?
O7 Cu3 N33 150.22(18) . . ?
N23 Cu3 O7 93.0(2) . . ?
N23 Cu3 N33 83.9(2) . . ?
N24 Cu3 O7 102.13(19) . . ?
N24 Cu3 N23 78.6(2) . . ?
N24 Cu3 N25 80.9(2) . . ?
N24 Cu3 N33 106.22(19) . . ?
N24 Cu3 N34 175.1(2) . . ?
N25 Cu3 O7 90.2(2) . . ?
N25 Cu3 N23 159.4(2) . . ?
N25 Cu3 N33 103.0(2) . . ?
N25 Cu3 N34 102.97(19) . . ?
N34 Cu3 O7 75.05(17) . . ?
N34 Cu3 N23 97.5(2) . . ?
N34 Cu3 N33 76.01(18) . . ?
O6 Cu4 N28 150.47(18) 2_656 2_656 ?
N27 Cu4 O6 75.53(18) 2_656 2_656 ?
N27 Cu4 N28 75.5(2) 2_656 2_656 ?
N27 Cu4 N38 101.2(2) 2_656 . ?
N36 Cu4 O6 93.55(19) . 2_656 ?
N36 Cu4 N27 100.7(2) . 2_656 ?
N36 Cu4 N28 97.5(2) . 2_656 ?
N36 Cu4 N38 157.6(2) . . ?
N37 Cu4 O6 105.5(2) . 2_656 ?
N37 Cu4 N27 178.7(2) . 2_656 ?
N37 Cu4 N28 103.3(2) . 2_656 ?
N37 Cu4 N36 80.1(2) . . ?
N37 Cu4 N38 78.1(3) . . ?
N38 Cu4 O6 87.2(2) . 2_656 ?
N38 Cu4 N28 92.6(2) . 2_656 ?
C105 O6 Cu4 109.1(4) . 2_656 ?
C136 O7 Cu3 109.7(4) . . ?
N22 N21 C87 118.7(7) . . ?
C89 N21 N22 112.7(6) . . ?
C89 N21 C87 128.0(7) . . ?
N23 N22 N21 103.9(6) . . ?
N22 N23 Cu3 135.3(4) . . ?
N22 N23 C90 111.3(5) . . ?
C90 N23 Cu3 112.4(5) . . ?
C91 N24 Cu3 121.3(5) . . ?
C91 N24 C95 122.3(6) . . ?
C95 N24 Cu3 116.4(4) . . ?
C96 N25 Cu3 115.9(4) . . ?
C96 N25 C97 118.9(5) . . ?
C97 N25 Cu3 125.2(4) . . ?
C104 N26 H26 118.3 . . ?
C105 N26 H26 118.3 . . ?
C105 N26 C104 123.3(5) . . ?
C106 N27 Cu4 119.2(4) . 2_656 ?
C106 N27 C110 119.5(5) . . ?
C110 N27 Cu4 121.3(4) . 2_656 ?
N29 N28 Cu4 144.8(4) . 2_656 ?
N29 N28 C111 108.5(6) . . ?
C111 N28 Cu4 106.0(4) . 2_656 ?
N28 N29 N30 107.1(5) . . ?
N29 N30 C112 110.5(6) . . ?
N29 N30 C113 120.7(6) . . ?
C112 N30 C113 128.8(6) . . ?
N32 N31 C127 120.0(5) . . ?
C129 N31 N32 110.3(5) . . ?
C129 N31 C127 129.7(5) . . ?
N33 N32 N31 106.6(5) . . ?
N32 N33 Cu3 144.9(4) . . ?
N32 N33 C130 108.8(5) . . ?
C130 N33 Cu3 106.3(4) . . ?
C131 N34 Cu3 121.0(4) . . ?
C131 N34 C135 119.7(5) . . ?
C135 N34 Cu3 119.3(4) . . ?
C136 N35 H35 118.9 . . ?
C136 N35 C137 122.1(5) . . ?
C137 N35 H35 118.9 . . ?
C144 N36 Cu4 125.4(4) . . ?
C145 N36 Cu4 116.2(4) . . ?
C145 N36 C144 118.3(5) . . ?
C146 N37 Cu4 116.8(5) . . ?
C146 N37 C150 122.2(6) . . ?
C150 N37 Cu4 120.9(6) . . ?
N39 N38 Cu4 138.0(6) . . ?
N39 N38 C151 110.4(7) . . ?
C151 N38 Cu4 111.4(5) . . ?
N38 N39 N40 104.6(8) . . ?
N39 N40 C153 122.0(10) . . ?
C152 N40 N39 112.9(8) . . ?
C152 N40 C153 124.1(9) . . ?
C82 C81 H81 119.1 . . ?
C86 C81 H81 119.1 . . ?
C86 C81 C82 121.8(14) . . ?
C81 C82 H82 120.4 . . ?
C83 C82 C81 119.1(16) . . ?
C83 C82 H82 120.4 . . ?
C82 C83 H83 120.4 . . ?
C82 C83 C84 119.1(16) . . ?
C84 C83 H83 120.4 . . ?
C83 C84 H84 121.3 . . ?
C85 C84 C83 117.3(14) . . ?
C85 C84 H84 121.3 . . ?
C84 C85 H85 116.5 . . ?
C84 C85 C86 127.0(15) . . ?
C86 C85 H85 116.5 . . ?
C81 C86 C87 122.5(11) . . ?
C85 C86 C81 115.6(14) . . ?
C85 C86 C87 121.9(11) . . ?
N21 C87 C86 108.4(7) . . ?
N21 C87 H87 104.7 . . ?
C86 C87 H87 104.7 . . ?
C88 C87 N21 111.3(8) . . ?
C88 C87 C86 121.5(12) . . ?
C88 C87 H87 104.7 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N21 C89 H89 127.6 . . ?
N21 C89 C90 104.7(6) . . ?
C90 C89 H89 127.6 . . ?
N23 C90 C89 107.3(7) . . ?
N23 C90 C91 117.2(6) . . ?
C89 C90 C91 135.4(7) . . ?
N24 C91 C90 110.2(6) . . ?
N24 C91 C92 120.6(7) . . ?
C92 C91 C90 129.2(6) . . ?
C91 C92 H92 120.7 . . ?
C91 C92 C93 118.6(6) . . ?
C93 C92 H92 120.7 . . ?
C92 C93 H93 120.2 . . ?
C92 C93 C94 119.6(7) . . ?
C94 C93 H93 120.2 . . ?
C93 C94 H94 120.7 . . ?
C95 C94 C93 118.7(7) . . ?
C95 C94 H94 120.7 . . ?
N24 C95 C94 120.1(6) . . ?
N24 C95 C96 112.8(6) . . ?
C94 C95 C96 127.1(7) . . ?
O5 C96 N25 128.6(5) . . ?
O5 C96 C95 117.4(6) . . ?
N25 C96 C95 114.0(6) . . ?
N25 C97 H97A 109.1 . . ?
N25 C97 H97B 109.1 . . ?
N25 C97 C98 112.5(5) . . ?
H97A C97 H97B 107.8 . . ?
C98 C97 H97A 109.1 . . ?
C98 C97 H97B 109.1 . . ?
C99 C98 C97 119.4(6) . . ?
C99 C98 C103 117.7(6) . . ?
C103 C98 C97 122.9(6) . . ?
C98 C99 H99 119.2 . . ?
C98 C99 C100 121.5(6) . . ?
C100 C99 H99 119.2 . . ?
C99 C100 H100 120.3 . . ?
C101 C100 C99 119.4(6) . . ?
C101 C100 H100 120.3 . . ?
C100 C101 H101 119.8 . . ?
C102 C101 C100 120.5(6) . . ?
C102 C101 H101 119.8 . . ?
C101 C102 C103 119.3(5) . . ?
C101 C102 C104 120.9(5) . . ?
C103 C102 C104 119.7(5) . . ?
C98 C103 C102 121.5(6) . . ?
C98 C103 H103 119.2 . . ?
C102 C103 H103 119.2 . . ?
N26 C104 C102 111.1(5) . . ?
N26 C104 H10A 109.4 . . ?
N26 C104 H10B 109.4 . . ?
C102 C104 H10A 109.4 . . ?
C102 C104 H10B 109.4 . . ?
H10A C104 H10B 108.0 . . ?
O6 C105 N26 124.3(6) . . ?
O6 C105 C106 119.8(6) . . ?
N26 C105 C106 115.9(5) . . ?
N27 C106 C105 114.5(5) . . ?
N27 C106 C107 120.9(6) . . ?
C107 C106 C105 124.6(6) . . ?
C106 C107 H107 120.4 . . ?
C108 C107 C106 119.2(6) . . ?
C108 C107 H107 120.4 . . ?
C107 C108 H108 120.0 . . ?
C109 C108 C107 120.0(6) . . ?
C109 C108 H108 120.0 . . ?
C108 C109 H109 120.6 . . ?
C108 C109 C110 118.9(6) . . ?
C110 C109 H109 120.6 . . ?
N27 C110 C109 121.5(6) . . ?
N27 C110 C111 116.3(5) . . ?
C109 C110 C111 122.1(6) . . ?
N28 C111 C110 120.5(6) . . ?
N28 C111 C112 109.3(6) . . ?
C112 C111 C110 130.1(6) . . ?
N30 C112 C111 104.5(6) . . ?
N30 C112 H112 127.7 . . ?
C111 C112 H112 127.7 . . ?
N30 C113 H113 107.2 . . ?
N30 C113 C115 106.7(8) . . ?
C114 C113 N30 112.1(7) . . ?
C114 C113 H113 107.2 . . ?
C114 C113 C115 116.1(7) . . ?
C115 C113 H113 107.2 . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C116 C115 C113 118.7(8) . . ?
C116 C115 C120 119.9(9) . . ?
C120 C115 C113 121.3(7) . . ?
C115 C116 H116 120.1 . . ?
C117 C116 C115 119.7(11) . . ?
C117 C116 H116 120.1 . . ?
C116 C117 H117 118.2 . . ?
C116 C117 C118 123.6(11) . . ?
C118 C117 H117 118.2 . . ?
C117 C118 H118 121.2 . . ?
C117 C118 C119 117.7(10) . . ?
C119 C118 H118 121.2 . . ?
C118 C119 H119 120.9 . . ?
C120 C119 C118 118.2(11) . . ?
C120 C119 H119 120.9 . . ?
C115 C120 H120 119.6 . . ?
C119 C120 C115 120.8(9) . . ?
C119 C120 H120 119.6 . . ?
C122 C121 H121 119.6 . . ?
C122 C121 C126 120.8(7) . . ?
C126 C121 H121 119.6 . . ?
C121 C122 H122 119.7 . . ?
C121 C122 C123 120.5(7) . . ?
C123 C122 H122 119.7 . . ?
C122 C123 H123 120.3 . . ?
C124 C123 C122 119.4(7) . . ?
C124 C123 H123 120.3 . . ?
C123 C124 H124 120.3 . . ?
C123 C124 C125 119.4(7) . . ?
C125 C124 H124 120.3 . . ?
C124 C125 H125 119.4 . . ?
C126 C125 C124 121.1(6) . . ?
C126 C125 H125 119.4 . . ?
C121 C126 C125 118.7(7) . . ?
C121 C126 C127 122.6(6) . . ?
C125 C126 C127 118.6(6) . . ?
N31 C127 C126 109.0(5) . . ?
N31 C127 H127 108.0 . . ?
N31 C127 C128 108.4(5) . . ?
C126 C127 H127 108.0 . . ?
C126 C127 C128 115.2(6) . . ?
C128 C127 H127 108.0 . . ?
C127 C128 H12A 109.5 . . ?
C127 C128 H12B 109.5 . . ?
C127 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
N31 C129 H129 127.4 . . ?
N31 C129 C130 105.2(5) . . ?
C130 C129 H129 127.4 . . ?
N33 C130 C131 120.3(5) . . ?
C129 C130 N33 109.2(5) . . ?
C129 C130 C131 130.5(6) . . ?
N34 C131 C130 116.4(5) . . ?
N34 C131 C132 121.3(5) . . ?
C132 C131 C130 122.3(5) . . ?
C131 C132 H132 120.1 . . ?
C133 C132 C131 119.8(6) . . ?
C133 C132 H132 120.1 . . ?
C132 C133 H133 120.6 . . ?
C132 C133 C134 118.7(6) . . ?
C134 C133 H133 120.6 . . ?
C133 C134 H134 120.4 . . ?
C133 C134 C135 119.1(6) . . ?
C135 C134 H134 120.4 . . ?
N34 C135 C134 121.4(5) . . ?
N34 C135 C136 114.2(5) . . ?
C134 C135 C136 124.4(5) . . ?
O7 C136 N35 124.1(6) . . ?
O7 C136 C135 119.3(5) . . ?
N35 C136 C135 116.6(5) . . ?
N35 C137 H13A 109.3 . . ?
N35 C137 H13B 109.3 . . ?
N35 C137 C138 111.5(5) . . ?
H13A C137 H13B 108.0 . . ?
C138 C137 H13A 109.3 . . ?
C138 C137 H13B 109.3 . . ?
C139 C138 C137 122.2(6) . . ?
C139 C138 C143 118.4(6) . . ?
C143 C138 C137 119.4(5) . . ?
C138 C139 H139 119.7 . . ?
C138 C139 C140 120.5(6) . . ?
C140 C139 H139 119.7 . . ?
C139 C140 H140 119.3 . . ?
C141 C140 C139 121.4(7) . . ?
C141 C140 H140 119.3 . . ?
C140 C141 H141 120.2 . . ?
C140 C141 C142 119.5(6) . . ?
C142 C141 H141 120.2 . . ?
C141 C142 C144 120.1(6) . . ?
C143 C142 C141 119.5(6) . . ?
C143 C142 C144 120.4(6) . . ?
C138 C143 H143 119.6 . . ?
C142 C143 C138 120.7(6) . . ?
C142 C143 H143 119.6 . . ?
N36 C144 C142 112.0(5) . . ?
N36 C144 H14A 109.2 . . ?
N36 C144 H14B 109.2 . . ?
C142 C144 H14A 109.2 . . ?
C142 C144 H14B 109.2 . . ?
H14A C144 H14B 107.9 . . ?
O8 C145 N36 128.8(6) . . ?
O8 C145 C146 118.3(5) . . ?
N36 C145 C146 112.8(5) . . ?
N37 C146 C145 113.9(5) . . ?
N37 C146 C147 122.1(7) . . ?
C147 C146 C145 124.0(7) . . ?
C146 C147 H147 121.7 . . ?
C146 C147 C148 116.6(8) . . ?
C148 C147 H147 121.7 . . ?
C147 C148 H148 119.9 . . ?
C149 C148 C147 120.1(7) . . ?
C149 C148 H148 119.9 . . ?
C148 C149 H149 120.2 . . ?
C148 C149 C150 119.5(9) . . ?
C150 C149 H149 120.2 . . ?
N37 C150 C149 119.3(9) . . ?
N37 C150 C151 111.4(7) . . ?
C149 C150 C151 129.3(9) . . ?
N38 C151 C150 118.1(7) . . ?
N38 C151 C152 109.6(9) . . ?
C152 C151 C150 131.9(9) . . ?
N40 C152 C151 102.5(8) . . ?
N40 C152 H152 128.8 . . ?
C151 C152 H152 128.8 . . ?
N40 C153 H153 106.7 . . ?
N40 C153 C155 104.8(10) . . ?
C154 C153 N40 108.0(11) . . ?
C154 C153 H153 106.7 . . ?
C154 C153 C155 122.9(14) . . ?
C155 C153 H153 106.7 . . ?
C153 C154 H15A 109.5 . . ?
C153 C154 H15B 109.5 . . ?
C153 C154 H15C 109.5 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C156 C155 C153 121.4(13) . . ?
C156 C155 C160 120.2(15) . . ?
C160 C155 C153 118.3(11) . . ?
C155 C156 H156 120.7 . . ?
C155 C156 C157 118.6(16) . . ?
C157 C156 H156 120.7 . . ?
C156 C157 H157 120.5 . . ?
C158 C157 C156 119.0(16) . . ?
C158 C157 H157 120.5 . . ?
C157 C158 H158 117.3 . . ?
C157 C158 C159 125(2) . . ?
C159 C158 H158 117.3 . . ?
C158 C159 H159 120.9 . . ?
C158 C159 C160 118.3(19) . . ?
C160 C159 H159 120.9 . . ?
C155 C160 C159 118.1(15) . . ?
C155 C160 H160 120.9 . . ?
C159 C160 H160 120.9 . . ?
F19 P3 F21 85.2(5) . . ?
F19 P3 F22 90.1(4) . . ?
F20 P3 F19 90.7(4) . . ?
F20 P3 F21 87.8(6) . . ?
F20 P3 F22 175.5(5) . . ?
F20 P3 F24 92.5(7) . . ?
F22 P3 F21 87.9(5) . . ?
F23 P3 F19 92.8(4) . . ?
F23 P3 F20 95.6(5) . . ?
F23 P3 F21 176.1(6) . . ?
F23 P3 F22 88.8(4) . . ?
F23 P3 F24 92.8(6) . . ?
F24 P3 F19 173.3(7) . . ?
F24 P3 F21 89.1(6) . . ?
F24 P3 F22 86.3(7) . . ?
F7 P2 F8 95.9(7) . . ?
F7 P2 F9 90.5(6) . . ?
F7 P2 F10 86.8(8) . . ?
F7 P2 F11 94.1(7) . . ?
F7 P2 F12 177.6(8) . . ?
F8 P2 F9 91.8(5) . . ?
F8 P2 F10 177.3(7) . . ?
F8 P2 F11 91.7(6) . . ?
F8 P2 F12 86.4(4) . . ?
F9 P2 F10 88.8(6) . . ?
F9 P2 F11 173.8(9) . . ?
F9 P2 F12 90.0(6) . . ?
F11 P2 F10 87.5(7) . . ?
F11 P2 F12 85.2(7) . . ?
F12 P2 F10 90.9(7) . . ?
F1 P1 F3 87.5(4) . . ?
F2 P1 F1 85.4(5) . . ?
F2 P1 F3 92.2(10) . . ?
F4 P1 F1 93.9(5) . . ?
F4 P1 F2 177.7(10) . . ?
F4 P1 F3 85.6(6) . . ?
F4 P1 F6 89.7(7) . . ?
F5 P1 F1 94.4(6) . . ?
F5 P1 F2 80.9(10) . . ?
F5 P1 F3 172.7(10) . . ?
F5 P1 F4 101.3(8) . . ?
F5 P1 F6 88.7(8) . . ?
F6 P1 F1 174.7(8) . . ?
F6 P1 F2 90.9(6) . . ?
F6 P1 F3 88.9(8) . . ?
F13 P4 F14 83.9(4) . . ?
F13 P4 F15 91.2(6) . . ?
F13 P4 F16 95.5(4) . . ?
F13 P4 F17 88.4(5) . . ?
F15 P4 F14 87.4(6) . . ?
F15 P4 F16 91.0(5) . . ?
F15 P4 F17 178.4(5) . . ?
F16 P4 F14 178.3(6) . . ?
F16 P4 F17 90.6(5) . . ?
F17 P4 F14 91.0(6) . . ?
F18 P4 F13 176.5(6) . . ?
F18 P4 F14 92.8(5) . . ?
F18 P4 F15 87.3(7) . . ?
F18 P4 F16 87.7(4) . . ?
F18 P4 F17 92.9(7) . . ?
C162 C161 H161 125.8 . . ?
C162 C161 C166 108(3) . . ?
C166 C161 H161 125.8 . . ?
C161 C162 H162 119.4 . . ?
C161 C162 C163 121(3) . . ?
C163 C162 H162 119.4 . . ?
C162 C163 H163 111.5 . . ?
C162 C163 C164 137(3) . . ?
C164 C163 H163 111.5 . . ?
C163 C164 H164 131.1 . . ?
C165 C164 C163 98(3) . . ?
C165 C164 H164 131.1 . . ?
C164 C165 H165 113.9 . . ?
C164 C165 C166 132(3) . . ?
C166 C165 H165 113.9 . . ?
C161 C166 C165 123(3) . . ?
C167 C166 C161 121(3) . . ?
C167 C166 C165 114(3) . . ?
C166 C167 H16A 109.5 . . ?
C166 C167 H16B 109.5 . . ?
C166 C167 H16C 109.5 . . ?
H16A C167 H16B 109.5 . . ?
H16A C167 H16C 109.5 . . ?
H16B C167 H16C 109.5 . . ?
C190 C189 H189 120.0 . . ?
C194 C189 H189 120.0 . . ?
C194 C189 C190 120.1(14) . . ?
C189 C190 H190 119.1 . . ?
C191 C190 C189 121.7(16) . . ?
C191 C190 H190 119.1 . . ?
C190 C191 H191 122.5 . . ?
C190 C191 C192 115(2) . . ?
C192 C191 H191 122.5 . . ?
C191 C192 H192 118.7 . . ?
C191 C192 C193 122.6(17) . . ?
C193 C192 H192 118.7 . . ?
C192 C193 H193 122.0 . . ?
C194 C193 C192 116(2) . . ?
C194 C193 H193 122.0 . . ?
C189 C194 C195 120.2(17) . . ?
C193 C194 C189 124(2) . . ?
C193 C194 C195 115(2) . . ?
C194 C195 H19A 109.5 . . ?
C194 C195 H19B 109.5 . . ?
C194 C195 H19C 109.5 . . ?
H19A C195 H19B 109.5 . . ?
H19A C195 H19C 109.5 . . ?
H19B C195 H19C 109.5 . . ?
C183 C182 H182 120.5 . . ?
C187 C182 H182 120.5 . . ?
C187 C182 C183 119.1(16) . . ?
C182 C183 H183 117.4 . . ?
C182 C183 C184 125.1(16) . . ?
C184 C183 H183 117.4 . . ?
C183 C184 H184 122.3 . . ?
C183 C184 C185 115.5(16) . . ?
C185 C184 H184 122.3 . . ?
C184 C185 H185 120.8 . . ?
C186 C185 C184 118.4(16) . . ?
C186 C185 H185 120.8 . . ?
C185 C186 H186 119.0 . . ?
C185 C186 C187 121.9(15) . . ?
C187 C186 H186 119.0 . . ?
C182 C187 C186 119.8(16) . . ?
C182 C187 C188 119.5(17) . . ?
C186 C187 C188 120.7(17) . . ?
C187 C188 H18A 109.5 . . ?
C187 C188 H18B 109.5 . . ?
C187 C188 H18C 109.5 . . ?
H18A C188 H18B 109.5 . . ?
H18A C188 H18C 109.5 . . ?
H18B C188 H18C 109.5 . . ?
C169 C168 H168 119.4 . . ?
C169 C168 C173 121(2) . . ?
C173 C168 H168 119.4 . . ?
C168 C169 H169 119.5 . . ?
C168 C169 C170 121(2) . . ?
C170 C169 H169 119.5 . . ?
C169 C170 H170 119.3 . . ?
C171 C170 C169 121(2) . . ?
C171 C170 H170 119.3 . . ?
C170 C171 H171 122.8 . . ?
C170 C171 C172 114(2) . . ?
C172 C171 H171 122.8 . . ?
C171 C172 H172 116.4 . . ?
C173 C172 C171 127(2) . . ?
C173 C172 H172 116.4 . . ?
C168 C173 C172 115(2) . . ?
C168 C173 C174 126(2) . . ?
C172 C173 C174 117(2) . . ?
C173 C174 H17C 109.5 . . ?
C173 C174 H17D 109.5 . . ?
C173 C174 H17E 109.5 . . ?
H17C C174 H17D 109.5 . . ?
H17C C174 H17E 109.5 . . ?
H17D C174 H17E 109.5 . . ?
C176 C175 H175 122.5 . . ?
C180 C175 H175 122.5 . . ?
C180 C175 C176 115.1(16) . . ?
C175 C176 H176 115.8 . . ?
C177 C176 C175 128.3(18) . . ?
C177 C176 H176 115.8 . . ?
C176 C177 H177 122.4 . . ?
C178 C177 C176 115.2(17) . . ?
C178 C177 H177 122.4 . . ?
C177 C178 H178 121.4 . . ?
C177 C178 C179 117.3(18) . . ?
C179 C178 H178 121.4 . . ?
C178 C179 H179 116.4 . . ?
C180 C179 C178 127.3(18) . . ?
C180 C179 H179 116.4 . . ?
C175 C180 C181 121.4(14) . . ?
C179 C180 C175 116.4(15) . . ?
C179 C180 C181 122.2(15) . . ?
C180 C181 H18D 109.5 . . ?
C180 C181 H18E 109.5 . . ?
C180 C181 H18F 109.5 . . ?
H18D C181 H18E 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C197 C196 H196 118.7 . . ?
C197 C196 C201 122.7(19) . . ?
C201 C196 H196 118.7 . . ?
C196 C197 H197 120.3 . . ?
C196 C197 C198 119(2) . . ?
C198 C197 H197 120.3 . . ?
C197 C198 H198 120.2 . . ?
C197 C198 C199 120(2) . . ?
C199 C198 H198 120.2 . . ?
C198 C199 H199 119.5 . . ?
C198 C199 C200 121(2) . . ?
C200 C199 H199 119.5 . . ?
C199 C200 H200 120.8 . . ?
C201 C200 C199 118(2) . . ?
C201 C200 H200 120.8 . . ?
C196 C201 C200 118.1(19) . . ?
C196 C201 C202 117.1(16) . . ?
C200 C201 C202 124.5(17) . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20B 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT341_Cu4H14PF64          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01701 Ang.  
RESPONSE: This alert relates to the data:parameter ratio; for a chiral structure 
such as this containing >250 unique atoms and being limited to ~0.83 Angstrom
resolution at Cu Ka wavelength by instrument constraints this is an 
inevitable limitation.
;
####################################################################### 
# 
# 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_Cu2H21NO34MeCN
_database_code_depnum_ccdc_archive 'CCDC 1905246'
loop_
_audit_author_name
_audit_author_address
'Chris Hawes'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-24 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2019-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Cu2 N14 O14, C2 H3 N'
_chemical_formula_sum            'C42 H39 Cu2 N15 O14'
_chemical_formula_weight         1104.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.6908(16)
_cell_length_b                   12.2647(6)
_cell_length_c                   15.4847(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.288(5)
_cell_angle_gamma                90
_cell_volume                     4651.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.38
_cell_measurement_theta_min      3.61
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1221 before and 0.0879 after correction. The Ratio of minimum to maximum transmission is 0.6999. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2490
_diffrn_reflns_av_unetI/netI     0.1285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49115
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        56.908
_diffrn_reflns_theta_max         56.908
_diffrn_reflns_theta_min         1.804
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3859
_reflns_number_total             6255
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         6255
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.1298
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1271P)²+59.4364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2913
_refine_ls_wR_factor_ref         0.3186
_refine_special_details          
;
Crystals of the title compound exhibited very poor diffraction 
characteristics. As such, the data were truncated to 0.93 Angstroms, 
where the average reflection intensity dropped below two-sigma. Because
of the poor scattering, and the only very marginal impact of the chiral 
centres on the overall structure, refining the structure in a chiral
space group was not feasible - no statistically meaningful difference
in Friedel opposites was observed on average, and the bulk of the
unit cell (excluding the methyl groups of the side arms) fitted to
both a centric or acentric model. As such, modelling in the 
more chemically correct acentric model generated insurmountable
correlations in Uij parameters between most atoms in the main residue.
We opted instead to present a structural model in a centric space group,
as this provided the most sensible description of the main residue. The
terminal phenyl and methyl subsituents were constrained/restrained with
AFIX66, RIGU and ISOR cards as necessary to maintain their chemical
geometries.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.02
Uanis(N11) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C33, C34, C35, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, C3, C4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N8, N9, N10, C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Ternary CH refined with riding coordinates:
 C7(H7), C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B)
4.c Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C34(H34A,H34B,H34C)
4.d Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C2(H2), C1(H1), C5(H5A), C4(H4), C3(H3), C9(H9), C12(H12),
 C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C23(H23), C27(H27), C28(H28),
  C29(H29), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
4.e Fitted hexagon refined as free rotating group:
 C2(C1,C6,C5,C4,C3), C35(C36,C37,C38,C39,C40)
4.f Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66666(8) 0.14752(14) 0.55683(11) 0.0384(6) Uani 1 1 d . . . . .
Cu2 Cu 0.81390(9) 0.78079(14) 0.58648(10) 0.0423(6) Uani 1 1 d . . . . .
O1 O 0.7353(4) 0.2036(6) 0.5162(5) 0.046(2) Uani 1 1 d . . . . .
O2 O 0.7558(4) 0.7171(7) 0.4978(5) 0.049(3) Uani 1 1 d . . . . .
O3 O 0.6524(4) 0.0392(6) 0.4650(5) 0.041(2) Uani 1 1 d . . . . .
O4 O 0.6771(5) -0.0644(7) 0.5756(7) 0.060(3) Uani 1 1 d . . . . .
O5 O 0.6525(6) -0.1350(8) 0.4475(7) 0.075(4) Uani 1 1 d . . . . .
O6 O 0.6132(4) 0.2686(7) 0.4702(5) 0.045(2) Uani 1 1 d . . . . .
O7 O 0.6442(4) 0.4001(8) 0.5580(6) 0.053(3) Uani 1 1 d . . . . .
O8 O 0.5867(5) 0.4355(8) 0.4447(6) 0.060(3) Uani 1 1 d . . . . .
O9 O 0.8731(4) 0.6508(7) 0.5610(5) 0.051(3) Uani 1 1 d . . . . .
O10 O 0.8965(5) 0.4819(8) 0.5636(8) 0.074(3) Uani 1 1 d . . . . .
O11 O 0.8280(5) 0.5316(7) 0.6289(6) 0.052(3) Uani 1 1 d . . . . .
O12 O 0.8502(4) 0.8615(7) 0.5024(5) 0.051(3) Uani 1 1 d . . . . .
O13 O 0.7884(6) 0.9716(9) 0.5321(9) 0.080(4) Uani 1 1 d . . . . .
O14 O 0.8357(5) 1.0132(9) 0.4292(7) 0.071(3) Uani 1 1 d . . . . .
N1 N 0.5414(6) 0.0846(12) 0.7037(10) 0.073(4) Uani 1 1 d . . . . .
N2 N 0.5618(5) 0.0690(10) 0.6273(8) 0.056(3) Uani 1 1 d . . . . .
N3 N 0.6074(5) 0.1181(8) 0.6344(7) 0.043(3) Uani 1 1 d . . . . .
N4 N 0.6968(5) 0.2274(7) 0.6599(6) 0.037(3) Uani 1 1 d . . . . .
N5 N 0.8087(5) 0.3110(9) 0.5532(7) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.8290 0.3468 0.5945 0.063 Uiso 1 1 calc R . . . .
N6 N 0.6826(5) 0.6038(8) 0.4835(6) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.6570 0.5718 0.5092 0.055 Uiso 1 1 calc R . . . .
N7 N 0.7663(5) 0.7202(7) 0.6633(6) 0.036(3) Uani 1 1 d . . . . .
N8 N 0.8543(6) 0.8252(8) 0.7028(7) 0.050(3) Uani 1 1 d . U . . .
N9 N 0.8997(6) 0.8710(10) 0.7314(7) 0.057(3) Uani 1 1 d . U . . .
N10 N 0.9049(6) 0.8662(9) 0.8186(7) 0.059(3) Uani 1 1 d . U . . .
N12 N 0.6611(5) -0.0574(8) 0.4970(8) 0.049(3) Uani 1 1 d . . . . .
N13 N 0.6151(5) 0.3698(9) 0.4928(7) 0.043(3) Uani 1 1 d . . . . .
N14 N 0.8649(5) 0.5549(9) 0.5852(7) 0.048(3) Uani 1 1 d . . . . .
N15 N 0.8240(6) 0.9514(11) 0.4890(8) 0.057(3) Uani 1 1 d . . . . .
C2 C 0.4455(7) 0.1615(14) 0.9252(9) 0.108(7) Uani 1 1 d . U . . .
H2 H 0.4493 0.1412 0.9849 0.129 Uiso 1 1 calc R . . . .
C1 C 0.4656(6) 0.0939(11) 0.8647(12) 0.140(9) Uani 1 1 d G U . . .
H1 H 0.4833 0.0275 0.8830 0.168 Uiso 1 1 calc R . . . .
C6 C 0.4600(7) 0.1236(14) 0.7774(11) 0.119(7) Uani 1 1 d G U . . .
C5 C 0.4341(7) 0.2207(16) 0.7506(9) 0.156(10) Uani 1 1 d G U . . .
H5A H 0.4303 0.2410 0.6909 0.187 Uiso 1 1 calc R . . . .
C4 C 0.4140(6) 0.2883(12) 0.8111(12) 0.120(7) Uani 1 1 d G U . . .
H4 H 0.3963 0.3547 0.7929 0.143 Uiso 1 1 calc R . . . .
C3 C 0.4196(6) 0.2587(13) 0.8985(11) 0.125(8) Uani 1 1 d G U . . .
H3 H 0.4058 0.3048 0.9399 0.149 Uiso 1 1 calc R . . . .
C7 C 0.4926(9) 0.030(2) 0.7247(15) 0.101(7) Uani 1 1 d . U . . .
H7 H 0.5068 -0.0228 0.7714 0.122 Uiso 1 1 calc R . . . .
C8 C 0.4643(9) -0.0353(18) 0.6613(17) 0.113(8) Uani 1 1 d . U . . .
H8A H 0.4324 -0.0671 0.6838 0.169 Uiso 1 1 calc R . . . .
H8B H 0.4522 0.0087 0.6097 0.169 Uiso 1 1 calc R . . . .
H8C H 0.4882 -0.0939 0.6456 0.169 Uiso 1 1 calc R . . . .
C9 C 0.5747(6) 0.1488(13) 0.7564(9) 0.056(4) Uani 1 1 d . . . . .
H9 H 0.5693 0.1737 0.8128 0.067 Uiso 1 1 calc R . . . .
C10 C 0.6179(6) 0.1711(10) 0.7125(7) 0.040(3) Uani 1 1 d . . . . .
C11 C 0.6687(6) 0.2316(9) 0.7278(7) 0.035(3) Uani 1 1 d . . . . .
C12 C 0.6890(6) 0.2934(10) 0.8003(8) 0.042(3) Uani 1 1 d . . . . .
H12 H 0.6694 0.2971 0.8492 0.050 Uiso 1 1 calc R . . . .
C13 C 0.7368(6) 0.3483(11) 0.8012(7) 0.044(4) Uani 1 1 d . . . . .
H13 H 0.7513 0.3891 0.8510 0.053 Uiso 1 1 calc R . . . .
C14 C 0.7643(6) 0.3441(9) 0.7278(7) 0.039(3) Uani 1 1 d . . . . .
H14 H 0.7973 0.3835 0.7265 0.046 Uiso 1 1 calc R . . . .
C15 C 0.7427(6) 0.2814(9) 0.6564(7) 0.035(3) Uani 1 1 d . . . . .
C16 C 0.7630(5) 0.2630(10) 0.5712(8) 0.036(3) Uani 1 1 d . . . . .
C17 C 0.8256(7) 0.3056(13) 0.4669(9) 0.060(5) Uani 1 1 d . . . . .
H17A H 0.8189 0.2307 0.4440 0.072 Uiso 1 1 calc R . . . .
H17B H 0.8655 0.3188 0.4721 0.072 Uiso 1 1 calc R . . . .
C18 C 0.7982(7) 0.3831(12) 0.4030(9) 0.057(4) Uani 1 1 d . U . . .
C19 C 0.8106(7) 0.3894(14) 0.3168(10) 0.066(5) Uani 1 1 d . U . . .
H19 H 0.8397 0.3474 0.2995 0.079 Uiso 1 1 calc R . . . .
C20 C 0.7798(8) 0.4580(15) 0.2562(10) 0.071(5) Uani 1 1 d . U . . .
H20 H 0.7872 0.4595 0.1975 0.085 Uiso 1 1 calc R . . . .
C21 C 0.7402(8) 0.5210(14) 0.2806(9) 0.066(5) Uani 1 1 d . U . . .
H21 H 0.7202 0.5673 0.2389 0.079 Uiso 1 1 calc R . . . .
C22 C 0.7277(7) 0.5205(12) 0.3650(8) 0.053(4) Uani 1 1 d . U . . .
C23 C 0.7560(6) 0.4518(11) 0.4258(9) 0.049(4) Uani 1 1 d . U . . .
H23 H 0.7470 0.4506 0.4836 0.058 Uiso 1 1 calc R . . . .
C24 C 0.6830(7) 0.5909(13) 0.3897(8) 0.063(5) Uani 1 1 d . . . . .
H24A H 0.6863 0.6639 0.3636 0.076 Uiso 1 1 calc R . . . .
H24B H 0.6476 0.5597 0.3642 0.076 Uiso 1 1 calc R . . . .
C25 C 0.7200(6) 0.6625(9) 0.5291(7) 0.036(3) Uani 1 1 d . . . . .
C26 C 0.7225(5) 0.6628(9) 0.6277(7) 0.032(3) Uani 1 1 d . . . . .
C27 C 0.6901(6) 0.6068(9) 0.6776(7) 0.035(3) Uani 1 1 d . . . . .
H27 H 0.6603 0.5640 0.6517 0.042 Uiso 1 1 calc R . . . .
C28 C 0.7025(6) 0.6145(9) 0.7688(8) 0.040(3) Uani 1 1 d . . . . .
H28 H 0.6798 0.5796 0.8056 0.047 Uiso 1 1 calc R . . . .
C29 C 0.7479(6) 0.6734(10) 0.8047(8) 0.043(4) Uani 1 1 d . . . . .
H29 H 0.7572 0.6781 0.8661 0.052 Uiso 1 1 calc R . . . .
C30 C 0.7794(6) 0.7255(10) 0.7486(7) 0.038(3) Uani 1 1 d . . . . .
C31 C 0.8292(6) 0.7844(9) 0.7712(8) 0.043(3) Uani 1 1 d . U . . .
C32 C 0.8637(7) 0.8119(10) 0.8445(8) 0.053(4) Uani 1 1 d . U . . .
H32 H 0.8588 0.7950 0.9029 0.064 Uiso 1 1 calc R . . . .
C33 C 0.9540(8) 0.9097(16) 0.8751(13) 0.087(6) Uani 1 1 d . U . . .
H33 H 0.9387 0.9304 0.9296 0.105 Uiso 1 1 calc R . . . .
C34 C 0.9711(13) 1.010(2) 0.845(2) 0.173(15) Uani 1 1 d . U . . .
H34A H 1.0032 1.0358 0.8836 0.260 Uiso 1 1 calc R . . . .
H34B H 0.9806 1.0016 0.7859 0.260 Uiso 1 1 calc R . . . .
H34C H 0.9416 1.0636 0.8447 0.260 Uiso 1 1 calc R . . . .
C35 C 0.9881(6) 0.8069(12) 0.9035(11) 0.094(6) Uani 1 1 d . U . . .
C36 C 0.9864(7) 0.7529(14) 0.9820(10) 0.100(6) Uani 1 1 d G U . . .
H36 H 0.9624 0.7774 1.0212 0.120 Uiso 1 1 calc R . . . .
C37 C 1.0197(9) 0.6630(14) 1.0030(12) 0.171(11) Uani 1 1 d G U . . .
H37 H 1.0185 0.6261 1.0567 0.206 Uiso 1 1 calc R . . . .
C38 C 1.0549(7) 0.6272(14) 0.9456(17) 0.172(12) Uani 1 1 d G U . . .
H38 H 1.0777 0.5657 0.9600 0.206 Uiso 1 1 calc R . . . .
C39 C 1.0566(7) 0.6812(19) 0.8671(15) 0.167(10) Uani 1 1 d G U . . .
H39 H 1.0806 0.6567 0.8279 0.201 Uiso 1 1 calc R . . . .
C40 C 1.0233(8) 0.7711(18) 0.8460(10) 0.185(12) Uani 1 1 d G U . . .
H40 H 1.0245 0.8080 0.7924 0.222 Uiso 1 1 calc R . . . .
N11 N 0.9007(14) 1.164(3) 0.302(2) 0.205(14) Uani 1 1 d . U . . .
C41 C 0.9252(11) 0.9580(19) 0.3030(16) 0.115(8) Uani 1 1 d . U . . .
H41A H 0.9118 0.9216 0.2481 0.173 Uiso 1 1 calc GR . . . .
H41B H 0.9085 0.9245 0.3506 0.173 Uiso 1 1 calc GR . . . .
H41C H 0.9650 0.9503 0.3143 0.173 Uiso 1 1 calc GR . . . .
C42 C 0.9113(14) 1.070(3) 0.297(2) 0.147(11) Uani 1 1 d . 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
Cu1 O1 2.004(9) . ?
Cu1 O3 1.945(8) . ?
Cu1 O6 2.302(9) . ?
Cu1 N3 2.039(11) . ?
Cu1 N4 1.939(10) . ?
Cu2 O2 2.013(10) . ?
Cu2 O9 2.231(10) . ?
Cu2 O12 1.943(9) . ?
Cu2 N7 1.925(10) . ?
Cu2 N8 2.020(12) . ?
O1 C16 1.256(15) . ?
O2 C25 1.255(15) . ?
O3 N12 1.292(13) . ?
O4 N12 1.233(15) . ?
O5 N12 1.224(14) . ?
O6 N13 1.289(13) . ?
O7 N13 1.219(14) . ?
O8 N13 1.250(14) . ?
O9 N14 1.258(14) . ?
O10 N14 1.260(15) . ?
O11 N14 1.236(14) . ?
O12 N15 1.282(16) . ?
O13 N15 1.194(16) . ?
O14 N15 1.258(15) . ?
N1 N2 1.358(17) . ?
N1 C7 1.45(2) . ?
N1 C9 1.34(2) . ?
N2 N3 1.269(16) . ?
N3 C10 1.368(16) . ?
N4 C11 1.331(15) . ?
N4 C15 1.320(16) . ?
N5 H5 0.8800 . ?
N5 C16 1.331(16) . ?
N5 C17 1.452(16) . ?
N6 H6 0.8800 . ?
N6 C24 1.463(16) . ?
N6 C25 1.305(16) . ?
N7 C26 1.349(16) . ?
N7 C30 1.321(15) . ?
N8 N9 1.281(17) . ?
N8 C31 1.386(17) . ?
N9 N10 1.341(15) . ?
N10 C32 1.32(2) . ?
N10 C33 1.50(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 H1 0.9500 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C6 C7 1.67(3) . ?
C5 H5A 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.39(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.363(19) . ?
C10 C11 1.453(19) . ?
C11 C12 1.394(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.357(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(17) . ?
C15 C16 1.488(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.47(2) . ?
C18 C19 1.41(2) . ?
C18 C23 1.42(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.41(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.34(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(19) . ?
C22 C23 1.39(2) . ?
C22 C24 1.49(2) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(15) . ?
C26 C27 1.365(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.410(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(18) . ?
C30 C31 1.431(19) . ?
C31 C32 1.371(19) . ?
C32 H32 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.40(3) . ?
C33 C35 1.55(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
N11 C42 1.18(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.42(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O6 92.4(4) . . ?
O1 Cu1 N3 160.8(4) . . ?
O3 Cu1 O1 94.9(3) . . ?
O3 Cu1 O6 88.7(3) . . ?
O3 Cu1 N3 103.5(4) . . ?
N3 Cu1 O6 93.2(4) . . ?
N4 Cu1 O1 80.4(4) . . ?
N4 Cu1 O3 164.1(4) . . ?
N4 Cu1 O6 106.6(4) . . ?
N4 Cu1 N3 80.4(4) . . ?
O2 Cu2 O9 91.6(4) . . ?
O2 Cu2 N8 160.3(4) . . ?
O12 Cu2 O2 95.1(4) . . ?
O12 Cu2 O9 82.9(4) . . ?
O12 Cu2 N8 104.0(4) . . ?
N7 Cu2 O2 80.4(4) . . ?
N7 Cu2 O9 107.4(4) . . ?
N7 Cu2 O12 168.8(5) . . ?
N7 Cu2 N8 79.9(5) . . ?
N8 Cu2 O9 95.1(4) . . ?
C16 O1 Cu1 113.3(7) . . ?
C25 O2 Cu2 114.8(7) . . ?
N12 O3 Cu1 109.8(7) . . ?
N13 O6 Cu1 117.6(8) . . ?
N14 O9 Cu2 118.8(8) . . ?
N15 O12 Cu2 106.3(9) . . ?
N2 N1 C7 122.8(15) . . ?
C9 N1 N2 110.3(12) . . ?
C9 N1 C7 126.7(15) . . ?
N3 N2 N1 106.3(12) . . ?
N2 N3 Cu1 136.7(9) . . ?
N2 N3 C10 111.6(11) . . ?
C10 N3 Cu1 111.6(9) . . ?
C11 N4 Cu1 119.1(9) . . ?
C15 N4 Cu1 117.5(8) . . ?
C15 N4 C11 123.2(11) . . ?
C16 N5 H5 119.2 . . ?
C16 N5 C17 121.6(12) . . ?
C17 N5 H5 119.2 . . ?
C24 N6 H6 119.9 . . ?
C25 N6 H6 119.9 . . ?
C25 N6 C24 120.2(11) . . ?
C26 N7 Cu2 118.0(7) . . ?
C30 N7 Cu2 120.4(9) . . ?
C30 N7 C26 121.2(11) . . ?
N9 N8 Cu2 137.6(9) . . ?
N9 N8 C31 110.4(11) . . ?
C31 N8 Cu2 111.5(9) . . ?
N8 N9 N10 107.3(12) . . ?
N9 N10 C33 122.6(14) . . ?
C32 N10 N9 110.5(12) . . ?
C32 N10 C33 126.7(12) . . ?
O4 N12 O3 117.4(10) . . ?
O5 N12 O3 117.7(11) . . ?
O5 N12 O4 124.9(11) . . ?
O7 N13 O6 121.0(11) . . ?
O7 N13 O8 121.6(11) . . ?
O8 N13 O6 117.4(11) . . ?
O9 N14 O10 117.2(11) . . ?
O11 N14 O9 122.4(12) . . ?
O11 N14 O10 120.3(11) . . ?
O13 N15 O12 118.7(12) . . ?
O13 N15 O14 122.7(14) . . ?
O14 N15 O12 118.6(13) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 C2 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C6 C5 120.0 . . ?
C1 C6 C7 107.4(15) . . ?
C5 C6 C7 132.4(15) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
N1 C7 C6 104.9(16) . . ?
N1 C7 H7 103.7 . . ?
C6 C7 H7 103.7 . . ?
C8 C7 N1 117.8(19) . . ?
C8 C7 C6 121(2) . . ?
C8 C7 H7 103.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9 127.1 . . ?
N1 C9 C10 105.8(12) . . ?
C10 C9 H9 127.1 . . ?
N3 C10 C11 116.6(11) . . ?
C9 C10 N3 105.9(12) . . ?
C9 C10 C11 137.4(12) . . ?
N4 C11 C10 112.2(10) . . ?
N4 C11 C12 119.2(12) . . ?
C12 C11 C10 128.6(11) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(12) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(13) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(13) . . ?
C15 C14 H14 120.4 . . ?
N4 C15 C14 119.2(11) . . ?
N4 C15 C16 110.4(11) . . ?
C14 C15 C16 130.4(12) . . ?
O1 C16 N5 121.1(11) . . ?
O1 C16 C15 118.3(11) . . ?
N5 C16 C15 120.6(11) . . ?
N5 C17 H17A 108.5 . . ?
N5 C17 H17B 108.5 . . ?
N5 C17 C18 115.2(13) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C19 C18 C17 122.3(16) . . ?
C19 C18 C23 117.2(17) . . ?
C23 C18 C17 120.4(12) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(17) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(14) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(17) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 119.5(17) . . ?
C21 C22 C24 120.1(15) . . ?
C23 C22 C24 120.3(12) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 121.0(13) . . ?
C22 C23 H23 119.5 . . ?
N6 C24 C22 114.6(14) . . ?
N6 C24 H24A 108.6 . . ?
N6 C24 H24B 108.6 . . ?
C22 C24 H24A 108.6 . . ?
C22 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
O2 C25 N6 124.8(11) . . ?
O2 C25 C26 116.5(11) . . ?
N6 C25 C26 118.7(11) . . ?
N7 C26 C25 109.9(10) . . ?
N7 C26 C27 121.9(10) . . ?
C27 C26 C25 128.0(12) . . ?
C26 C27 H27 121.2 . . ?
C26 C27 C28 117.7(13) . . ?
C28 C27 H27 121.2 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(12) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.8 . . ?
C28 C29 C30 118.4(11) . . ?
C30 C29 H29 120.8 . . ?
N7 C30 C29 121.0(12) . . ?
N7 C30 C31 111.4(11) . . ?
C29 C30 C31 127.6(11) . . ?
N8 C31 C30 116.6(11) . . ?
C32 C31 N8 104.7(13) . . ?
C32 C31 C30 138.6(12) . . ?
N10 C32 C31 107.0(12) . . ?
N10 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
N10 C33 H33 102.6 . . ?
N10 C33 C35 104.3(14) . . ?
C34 C33 N10 111.9(16) . . ?
C34 C33 H33 102.6 . . ?
C34 C33 C35 129(2) . . ?
C35 C33 H33 102.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 124.0(15) . . ?
C36 C35 C40 120.0 . . ?
C40 C35 C33 116.0(15) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
N11 C42 C41 173(4) . . ?

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
N5 H5 O11 0.88 2.33 2.964(13) 129.1 .
N6 H6 O7 0.88 2.27 2.958(14) 134.5 .

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_Cu2H21NO34MeCN      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals showed very poor diffraction characteristics, data were truncated 
to 0.93 Angstroms, where the average value of I/sig(I) for reflections dropped below
2. R(int) at this shell was 0.47. This dataset is presented as a connectivity model
only. Please see the text for further discussion of the limitations of this
dataset. 
;
_vrf_RINTA01_Cu2H21NO34MeCN      
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Crystals showed very poor diffraction characteristics. This dataset is
presented as a connectivity model only. Please see the text for further discussion
of the limitations of this dataset.
;
_vrf_PLAT020_Cu2H21NO34MeCN      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.249 Report
RESPONSE: Crystals showed very poor diffraction characteristics. This dataset is
presented as a connectivity model only. Please see the text for further discussion
of the limitations of this dataset.
;
_vrf_PLAT241_Cu2H21NO34MeCN      
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C40 Check 
RESPONSE: The poorly ordered terminal phenyl groups were dealt with using AFIX66, 
RIGU and ISOR cards to maintain reasonable chemical geometries. As discussed
elsewhere, the chiral molecule was intentionally modelled in a centric space
group to reduce the number of parameters needed to model the structure given
the poor quality of the reflections. This inevitably introduced additional
"disorder" near the chiral centres.
;
_vrf_PLAT341_Cu2H21NO34MeCN      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0221 Ang.  
RESPONSE: Data were truncated because of the poor crystal quality.
;
# end Validation Reply Form
