# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1058729'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H58.50 Cu N2 O5.50'
_chemical_formula_weight         706.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   26.8261(11)
_cell_length_b                   10.7728(4)
_cell_length_c                   27.9227(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.304(4)
_cell_angle_gamma                90
_cell_volume                     8020.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8541
_cell_measurement_theta_max      28.6844
_cell_measurement_theta_min      2.9331

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             3036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.587
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            35066
_diffrn_reflns_av_unetI/netI     0.1331
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14089
_reflns_number_gt                7586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1101P)²+2.5579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14089
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0930
_refine_ls_wR_factor_ref         0.2647
_refine_ls_wR_factor_gt          0.2330
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.73388(2) 0.84351(6) 0.31916(3) 0.0429(3) Uani 1 1 d . . . . .
Cu2 Cu 0.68321(2) 0.31818(6) 0.71649(3) 0.0460(3) Uani 1 1 d D . . . .
O1 O 0.66322(14) 0.8401(3) 0.30442(18) 0.0554(13) Uani 1 1 d . . . . .
O2 O 0.75038(17) 0.8229(4) 0.40489(17) 0.0606(12) Uani 1 1 d . . . . .
O3 O 0.73364(16) 0.6642(3) 0.30583(18) 0.0558(12) Uani 1 1 d . . . . .
O4 O 0.7375(2) 0.5914(4) 0.3805(2) 0.0882(17) Uani 1 1 d . . . . .
O5 O 0.65888(15) 0.3263(3) 0.77735(16) 0.0507(11) Uani 1 1 d . . . . .
O6 O 0.61396(14) 0.3326(3) 0.65676(16) 0.0482(11) Uani 1 1 d D . . . .
O7 O 0.69461(15) 0.4982(4) 0.72053(18) 0.0594(13) Uani 1 1 d . . . . .
O8 O 0.62534(19) 0.5614(4) 0.6761(2) 0.0770(16) Uani 1 1 d . . . . .
O9 O 0.7541(4) 0.3738(6) 0.4312(4) 0.157(4) Uani 1 1 d . U . . .
H9A H 0.7476 0.4296 0.4115 0.235 Uiso 1 1 calc R U . . .
O10 O 0.7427(3) 0.3164(9) 0.8455(3) 0.136(3) Uani 1 1 d . . . . .
H10 H 0.7196 0.3104 0.8238 0.203 Uiso 1 1 calc R U . . .
N1 N 0.80711(16) 0.8613(4) 0.31273(19) 0.0442(13) Uani 1 1 d . . . . .
N2 N 0.73757(15) 1.0307(4) 0.33046(19) 0.0407(12) Uani 1 1 d . . . . .
N3 N 0.72923(17) 0.2920(5) 0.6654(2) 0.0558(15) Uani 1 1 d . . . . .
N4 N 0.67505(17) 0.1298(4) 0.7114(2) 0.0457(13) Uani 1 1 d . . . . .
C1 C 0.8395(2) 0.7680(6) 0.3088(3) 0.0604(19) Uani 1 1 d . . . . .
H1 H 0.8278 0.6867 0.3081 0.072 Uiso 1 1 calc R U . . .
C2 C 0.8899(3) 0.7899(7) 0.3059(4) 0.087(3) Uani 1 1 d . . . . .
H2 H 0.9118 0.7241 0.3028 0.104 Uiso 1 1 calc R U . . .
C3 C 0.9073(2) 0.9098(7) 0.3076(3) 0.079(3) Uani 1 1 d . . . . .
H3 H 0.9409 0.9264 0.3048 0.094 Uiso 1 1 calc R U . . .
C4 C 0.8744(2) 1.0051(6) 0.3136(3) 0.0613(19) Uani 1 1 d . . . . .
H4 H 0.8858 1.0865 0.3171 0.074 Uiso 1 1 calc R U . . .
C5 C 0.8244(2) 0.9784(5) 0.3143(2) 0.0447(15) Uani 1 1 d . . . . .
C6 C 0.78483(19) 1.0755(5) 0.3124(2) 0.0450(15) Uani 1 1 d . . . . .
H6A H 0.7773 1.1036 0.2794 0.054 Uiso 1 1 calc R U . . .
H6B H 0.7975 1.1460 0.3316 0.054 Uiso 1 1 calc R U . . .
C7 C 0.69366(19) 1.0885(5) 0.2995(2) 0.0459(16) Uani 1 1 d . . . . .
H7A H 0.6969 1.1781 0.3014 0.055 Uiso 1 1 calc R U . . .
H7B H 0.6954 1.0646 0.2663 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6433(2) 1.0531(5) 0.3133(2) 0.0464(16) Uani 1 1 d . . . . .
C9 C 0.6086(2) 1.1432(5) 0.3231(2) 0.0492(16) Uani 1 1 d . . . . .
H9 H 0.6186 1.2259 0.3245 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5606(2) 1.1151(5) 0.3306(2) 0.0456(15) Uani 1 1 d D U . . .
C11 C 0.5488(2) 0.9910(5) 0.3314(2) 0.0484(16) Uani 1 1 d . . . . .
H11 H 0.5165 0.9702 0.3374 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5813(2) 0.8936(5) 0.3238(2) 0.0461(16) Uani 1 1 d . . . . .
C13 C 0.6302(2) 0.9267(5) 0.3143(2) 0.0468(16) Uani 1 1 d . . . . .
C14 C 0.5221(2) 1.2154(5) 0.3389(2) 0.0579(17) Uani 1 1 d D U . . .
C15 C 0.5423(5) 1.3448(8) 0.3426(6) 0.068(4) Uani 0.5 1 d D U P A 1
H15A H 0.5679 1.3502 0.3693 0.101 Uiso 0.5 1 calc R U P A 1
H15B H 0.5156 1.4014 0.3475 0.101 Uiso 0.5 1 calc R U P A 1
H15C H 0.5561 1.3660 0.3134 0.101 Uiso 0.5 1 calc R U P A 1
C16 C 0.4957(5) 1.1862(11) 0.3837(5) 0.067(4) Uani 0.5 1 d D U P A 1
H16A H 0.4806 1.1054 0.3803 0.101 Uiso 0.5 1 calc R U P A 1
H16B H 0.4702 1.2472 0.3869 0.101 Uiso 0.5 1 calc R U P A 1
H16C H 0.5197 1.1876 0.4118 0.101 Uiso 0.5 1 calc R U P A 1
C17 C 0.4802(4) 1.2107(13) 0.2954(5) 0.078(4) Uani 0.5 1 d D U P A 1
H17A H 0.4951 1.2192 0.2658 0.117 Uiso 0.5 1 calc R U P A 1
H17B H 0.4569 1.2772 0.2981 0.117 Uiso 0.5 1 calc R U P A 1
H17C H 0.4629 1.1327 0.2954 0.117 Uiso 0.5 1 calc R U P A 1
C18 C 0.5659(2) 0.7584(6) 0.3266(3) 0.061(2) Uani 1 1 d . . . . .
C19 C 0.5091(3) 0.7463(6) 0.3330(4) 0.101(3) Uani 1 1 d . . . . .
H19A H 0.4997 0.6603 0.3316 0.151 Uiso 1 1 calc R U . . .
H19B H 0.4897 0.7909 0.3078 0.151 Uiso 1 1 calc R U . . .
H19C H 0.5031 0.7801 0.3637 0.151 Uiso 1 1 calc R U . . .
C20 C 0.5971(3) 0.6941(7) 0.3668(3) 0.087(3) Uani 1 1 d . . . . .
H20A H 0.6320 0.7054 0.3631 0.131 Uiso 1 1 calc R U . . .
H20B H 0.5893 0.6071 0.3661 0.131 Uiso 1 1 calc R U . . .
H20C H 0.5901 0.7286 0.3971 0.131 Uiso 1 1 calc R U . . .
C21 C 0.5720(3) 0.6903(6) 0.2790(4) 0.090(3) Uani 1 1 d . . . . .
H21A H 0.6069 0.6873 0.2742 0.135 Uiso 1 1 calc R U . . .
H21B H 0.5538 0.7338 0.2527 0.135 Uiso 1 1 calc R U . . .
H21C H 0.5593 0.6073 0.2804 0.135 Uiso 1 1 calc R U . . .
C22 C 0.7353(2) 1.0631(5) 0.3816(2) 0.0449(16) Uani 1 1 d . . . . .
H22A H 0.7062 1.0236 0.3927 0.054 Uiso 1 1 calc R U . . .
H22B H 0.7312 1.1522 0.3843 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7811(2) 1.0241(5) 0.4132(2) 0.0483(16) Uani 1 1 d . . . . .
C24 C 0.8175(2) 1.1097(5) 0.4303(3) 0.0535(17) Uani 1 1 d . . . . .
H24 H 0.8127 1.1930 0.4222 0.064 Uiso 1 1 calc R U . . .
C25 C 0.8609(2) 1.0747(6) 0.4591(2) 0.0529(16) Uani 1 1 d D U . . .
C26 C 0.8657(3) 0.9508(6) 0.4710(3) 0.074(2) Uani 1 1 d . . . . .
H26 H 0.8948 0.9267 0.4900 0.089 Uiso 1 1 calc R U . . .
C27 C 0.8307(3) 0.8588(6) 0.4569(3) 0.073(2) Uani 1 1 d D U . . .
C28 C 0.7885(2) 0.8969(5) 0.4255(3) 0.0547(17) Uani 1 1 d . . . . .
C29 C 0.9028(2) 1.1689(6) 0.4736(3) 0.073(2) Uani 1 1 d D U . . .
C30 C 0.9459(5) 1.1430(15) 0.4430(6) 0.097(5) Uani 0.5 1 d D U P B 1
H30A H 0.9578 1.0597 0.4486 0.145 Uiso 0.5 1 calc R U P B 1
H30B H 0.9728 1.2003 0.4516 0.145 Uiso 0.5 1 calc R U P B 1
H30C H 0.9340 1.1530 0.4095 0.145 Uiso 0.5 1 calc R U P B 1
C31 C 0.8854(5) 1.3006(9) 0.4671(6) 0.080(5) Uani 0.5 1 d D U P B 1
H31A H 0.8783 1.3183 0.4334 0.120 Uiso 0.5 1 calc R U P B 1
H31B H 0.9112 1.3556 0.4811 0.120 Uiso 0.5 1 calc R U P B 1
H31C H 0.8556 1.3124 0.4827 0.120 Uiso 0.5 1 calc R U P B 1
C32 C 0.9233(6) 1.1470(14) 0.5268(4) 0.094(5) Uani 0.5 1 d D U P B 1
H32A H 0.9044 1.1958 0.5472 0.141 Uiso 0.5 1 calc R U P B 1
H32B H 0.9579 1.1710 0.5317 0.141 Uiso 0.5 1 calc R U P B 1
H32C H 0.9203 1.0607 0.5345 0.141 Uiso 0.5 1 calc R U P B 1
C33 C 0.8402(3) 0.7222(7) 0.4736(3) 0.109(3) Uani 1 1 d D U . . .
C34 C 0.8762(8) 0.7206(19) 0.5219(7) 0.150(9) Uani 0.5 1 d D U P C 1
H34A H 0.9086 0.7507 0.5160 0.225 Uiso 0.5 1 calc R U P C 1
H34B H 0.8792 0.6372 0.5340 0.225 Uiso 0.5 1 calc R U P C 1
H34C H 0.8627 0.7729 0.5451 0.225 Uiso 0.5 1 calc R U P C 1
C35 C 0.7885(6) 0.6702(17) 0.4875(8) 0.108(6) Uani 0.5 1 d D U P C 1
H35A H 0.7773 0.7201 0.5127 0.163 Uiso 0.5 1 calc R U P C 1
H35B H 0.7928 0.5860 0.4984 0.163 Uiso 0.5 1 calc R U P C 1
H35C H 0.7639 0.6730 0.4598 0.163 Uiso 0.5 1 calc R U P C 1
C36 C 0.8604(9) 0.6459(16) 0.4345(7) 0.115(8) Uani 0.5 1 d D U P C 1
H36A H 0.8369 0.6480 0.4060 0.173 Uiso 0.5 1 calc R U P C 1
H36B H 0.8651 0.5617 0.4452 0.173 Uiso 0.5 1 calc R U P C 1
H36C H 0.8919 0.6797 0.4275 0.173 Uiso 0.5 1 calc R U P C 1
C37 C 0.7283(2) 0.5800(6) 0.3359(3) 0.0564(18) Uani 1 1 d . . . . .
C38 C 0.7081(4) 0.4571(6) 0.3183(3) 0.102(3) Uani 1 1 d . . . . .
H38A H 0.6882 0.4223 0.3414 0.152 Uiso 1 1 calc R U . . .
H38B H 0.7355 0.4022 0.3140 0.152 Uiso 1 1 calc R U . . .
H38C H 0.6878 0.4678 0.2880 0.152 Uiso 1 1 calc R U . . .
C39 C 0.7482(3) 0.3798(8) 0.6389(3) 0.077(2) Uani 1 1 d . . . . .
H39 H 0.7442 0.4628 0.6468 0.093 Uiso 1 1 calc R U . . .
C40 C 0.7731(3) 0.3519(9) 0.6008(4) 0.108(4) Uani 1 1 d . . . . .
H40 H 0.7881 0.4154 0.5850 0.130 Uiso 1 1 calc R U . . .
C41 C 0.7769(4) 0.2300(10) 0.5845(4) 0.114(4) Uani 1 1 d . . . . .
H41 H 0.7915 0.2108 0.5568 0.136 Uiso 1 1 calc R U . . .
C42 C 0.7573(3) 0.1390(8) 0.6126(3) 0.083(3) Uani 1 1 d . . . . .
H42 H 0.7594 0.0557 0.6043 0.099 Uiso 1 1 calc R U . . .
C43 C 0.7349(2) 0.1728(6) 0.6527(3) 0.0556(18) Uani 1 1 d . . . . .
C44 C 0.7173(2) 0.0791(5) 0.6870(2) 0.0519(17) Uani 1 1 d . . . . .
H44A H 0.7064 0.0043 0.6695 0.062 Uiso 1 1 calc R U . . .
H44B H 0.7448 0.0573 0.7110 0.062 Uiso 1 1 calc R U . . .
C45 C 0.6776(2) 0.0762(5) 0.7614(3) 0.0509(17) Uani 1 1 d . . . . .
H45A H 0.6773 -0.0136 0.7592 0.061 Uiso 1 1 calc R U . . .
H45B H 0.7091 0.1006 0.7793 0.061 Uiso 1 1 calc R U . . .
C46 C 0.6354(2) 0.1171(5) 0.7885(2) 0.0487(16) Uani 1 1 d . . . . .
C47 C 0.6056(3) 0.0306(5) 0.8079(3) 0.0555(18) Uani 1 1 d . . . . .
H47 H 0.6112 -0.0533 0.8026 0.067 Uiso 1 1 calc R U . . .
C48 C 0.5677(3) 0.0647(6) 0.8348(3) 0.0596(19) Uani 1 1 d . . . . .
C49 C 0.5607(2) 0.1913(6) 0.8406(3) 0.0533(17) Uani 1 1 d . . . . .
H49 H 0.5349 0.2165 0.8581 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5893(2) 0.2819(5) 0.8223(2) 0.0457(15) Uani 1 1 d . . . . .
C51 C 0.6283(2) 0.2448(5) 0.7958(2) 0.0458(16) Uani 1 1 d . . . . .
C52 C 0.5323(4) -0.0283(8) 0.8560(4) 0.092(3) Uani 1 1 d . U . . .
C53 C 0.5450(5) -0.1578(8) 0.8488(5) 0.142(4) Uani 1 1 d . U . . .
H53A H 0.5795 -0.1717 0.8608 0.214 Uiso 1 1 calc R U . . .
H53B H 0.5401 -0.1769 0.8150 0.214 Uiso 1 1 calc R U . . .
H53C H 0.5240 -0.2101 0.8658 0.214 Uiso 1 1 calc R U . . .
C54 C 0.4791(4) -0.0068(10) 0.8334(5) 0.155(5) Uani 1 1 d . U . . .
H54A H 0.4771 -0.0229 0.7995 0.233 Uiso 1 1 calc R U . . .
H54B H 0.4697 0.0777 0.8386 0.233 Uiso 1 1 calc R U . . .
H54C H 0.4568 -0.0616 0.8479 0.233 Uiso 1 1 calc R U . . .
C55 C 0.5299(4) -0.0016(9) 0.9109(4) 0.127(4) Uani 1 1 d . U . . .
H55A H 0.5083 -0.0610 0.9237 0.191 Uiso 1 1 calc R U . . .
H55B H 0.5171 0.0805 0.9147 0.191 Uiso 1 1 calc R U . . .
H55C H 0.5630 -0.0080 0.9278 0.191 Uiso 1 1 calc R U . . .
C56 C 0.5781(2) 0.4210(5) 0.8299(3) 0.0527(17) Uani 1 1 d . . . . .
C57 C 0.5363(3) 0.4436(6) 0.8615(3) 0.075(2) Uani 1 1 d . . . . .
H57A H 0.5443 0.4028 0.8920 0.112 Uiso 1 1 calc R U . . .
H57B H 0.5053 0.4111 0.8459 0.112 Uiso 1 1 calc R U . . .
H57C H 0.5328 0.5312 0.8667 0.112 Uiso 1 1 calc R U . . .
C58 C 0.6247(2) 0.4891(6) 0.8547(3) 0.077(2) Uani 1 1 d . . . . .
H58A H 0.6158 0.5728 0.8621 0.115 Uiso 1 1 calc R U . . .
H58B H 0.6506 0.4902 0.8336 0.115 Uiso 1 1 calc R U . . .
H58C H 0.6367 0.4466 0.8840 0.115 Uiso 1 1 calc R U . . .
C59 C 0.5618(3) 0.4803(6) 0.7804(3) 0.072(2) Uani 1 1 d . . . . .
H59A H 0.5314 0.4420 0.7663 0.108 Uiso 1 1 calc R U . . .
H59B H 0.5877 0.4683 0.7597 0.108 Uiso 1 1 calc R U . . .
H59C H 0.5563 0.5675 0.7845 0.108 Uiso 1 1 calc R U . . .
C60 C 0.6259(2) 0.0938(5) 0.6836(2) 0.0476(16) Uani 1 1 d . . . . .
H60A H 0.6217 0.0047 0.6861 0.057 Uiso 1 1 calc R U . . .
H60B H 0.5989 0.1329 0.6985 0.057 Uiso 1 1 calc R U . . .
C61 C 0.6207(2) 0.1287(5) 0.6311(3) 0.0475(16) Uani 1 1 d . . . . .
C62 C 0.6219(2) 0.0389(6) 0.5956(3) 0.0548(17) Uani 1 1 d . . . . .
H62 H 0.6268 -0.0435 0.6049 0.066 Uiso 1 1 calc R U . . .
C63 C 0.6161(2) 0.0664(6) 0.5477(3) 0.0592(18) Uani 1 1 d D U . . .
C64 C 0.6085(2) 0.1909(6) 0.5360(3) 0.0586(18) Uani 1 1 d . . . . .
H64 H 0.6054 0.2120 0.5035 0.070 Uiso 1 1 calc R U . . .
C65 C 0.6052(2) 0.2866(5) 0.5690(3) 0.0478(16) Uani 1 1 d . . . . .
C66 C 0.61331(19) 0.2512(5) 0.6172(3) 0.0465(16) Uani 1 1 d D . . . .
C67 C 0.6188(3) -0.0316(6) 0.5096(3) 0.086(2) Uani 1 1 d D U . . .
C68 C 0.5904(7) -0.1472(11) 0.5175(6) 0.100(5) Uani 0.5 1 d D U P D 1
H68A H 0.6037 -0.1849 0.5473 0.150 Uiso 0.5 1 calc R U P D 1
H68B H 0.5934 -0.2040 0.4915 0.150 Uiso 0.5 1 calc R U P D 1
H68C H 0.5557 -0.1274 0.5187 0.150 Uiso 0.5 1 calc R U P D 1
C69 C 0.6090(7) 0.0158(15) 0.4583(4) 0.093(5) Uani 0.5 1 d D U P D 1
H69A H 0.5738 0.0320 0.4508 0.140 Uiso 0.5 1 calc R U P D 1
H69B H 0.6194 -0.0457 0.4366 0.140 Uiso 0.5 1 calc R U P D 1
H69C H 0.6276 0.0909 0.4551 0.140 Uiso 0.5 1 calc R U P D 1
C70 C 0.6774(5) -0.0743(17) 0.5142(6) 0.115(6) Uani 0.5 1 d D U P D 1
H70A H 0.6983 -0.0023 0.5132 0.173 Uiso 0.5 1 calc R U P D 1
H70B H 0.6826 -0.1286 0.4880 0.173 Uiso 0.5 1 calc R U P D 1
H70C H 0.6856 -0.1170 0.5442 0.173 Uiso 0.5 1 calc R U P D 1
C71 C 0.5951(3) 0.4215(6) 0.5510(3) 0.0623(19) Uani 1 1 d . . . . .
C72 C 0.5808(3) 0.4263(7) 0.4974(3) 0.091(3) Uani 1 1 d . . . . .
H72A H 0.5514 0.3766 0.4892 0.136 Uiso 1 1 calc R U . . .
H72B H 0.6078 0.3947 0.4812 0.136 Uiso 1 1 calc R U . . .
H72C H 0.5739 0.5106 0.4877 0.136 Uiso 1 1 calc R U . . .
C73 C 0.6427(3) 0.5027(6) 0.5642(3) 0.081(2) Uani 1 1 d . . . . .
H73A H 0.6702 0.4689 0.5492 0.122 Uiso 1 1 calc R U . . .
H73B H 0.6510 0.5031 0.5985 0.122 Uiso 1 1 calc R U . . .
H73C H 0.6362 0.5860 0.5530 0.122 Uiso 1 1 calc R U . . .
C74 C 0.5499(2) 0.4774(6) 0.5749(3) 0.078(2) Uani 1 1 d . . . . .
H74A H 0.5434 0.5602 0.5631 0.116 Uiso 1 1 calc R U . . .
H74B H 0.5581 0.4794 0.6092 0.116 Uiso 1 1 calc R U . . .
H74C H 0.5207 0.4269 0.5669 0.116 Uiso 1 1 calc R U . . .
C75 C 0.6616(3) 0.5799(6) 0.7061(3) 0.0602(19) Uani 1 1 d . . . . .
C76 C 0.6700(3) 0.7062(6) 0.7282(4) 0.091(3) Uani 1 1 d . . . . .
H76A H 0.6751 0.6987 0.7627 0.136 Uiso 1 1 calc R U . . .
H76B H 0.6412 0.7574 0.7192 0.136 Uiso 1 1 calc R U . . .
H76C H 0.6990 0.7435 0.7169 0.136 Uiso 1 1 calc R U . . .
C77 C 0.7154(6) 0.3588(11) 0.4574(6) 0.203(8) Uani 1 1 d . U . . .
H77A H 0.7123 0.4310 0.4770 0.304 Uiso 1 1 calc R U . . .
H77B H 0.7212 0.2872 0.4777 0.304 Uiso 1 1 calc R U . . .
H77C H 0.6850 0.3476 0.4362 0.304 Uiso 1 1 calc R U . . .
C78 C 0.7354(5) 0.2381(11) 0.8802(5) 0.155(5) Uani 1 1 d . . . . .
H78A H 0.7650 0.1887 0.8879 0.232 Uiso 1 1 calc R U . . .
H78B H 0.7076 0.1849 0.8698 0.232 Uiso 1 1 calc R U . . .
H78C H 0.7283 0.2834 0.9083 0.232 Uiso 1 1 calc R U . . .
C17A C 0.5199(7) 1.3102(13) 0.2972(6) 0.106(5) Uani 0.5 1 d D U P A 2
H17D H 0.5504 1.3576 0.2997 0.160 Uiso 0.5 1 calc R U P A 2
H17E H 0.4919 1.3649 0.2989 0.160 Uiso 0.5 1 calc R U P A 2
H17F H 0.5160 1.2669 0.2669 0.160 Uiso 0.5 1 calc R U P A 2
C16A C 0.4712(4) 1.1674(14) 0.3438(8) 0.114(6) Uani 0.5 1 d D U P A 2
H16D H 0.4606 1.1141 0.3170 0.170 Uiso 0.5 1 calc R U P A 2
H16E H 0.4482 1.2357 0.3442 0.170 Uiso 0.5 1 calc R U P A 2
H16F H 0.4716 1.1214 0.3733 0.170 Uiso 0.5 1 calc R U P A 2
C15A C 0.5422(6) 1.2898(15) 0.3842(6) 0.107(5) Uani 0.5 1 d D U P A 2
H15D H 0.5309 1.2518 0.4122 0.161 Uiso 0.5 1 calc R U P A 2
H15E H 0.5299 1.3735 0.3813 0.161 Uiso 0.5 1 calc R U P A 2
H15F H 0.5782 1.2904 0.3872 0.161 Uiso 0.5 1 calc R U P A 2
C31A C 0.8818(6) 1.2757(13) 0.5022(7) 0.108(6) Uani 0.5 1 d D U P B 2
H31D H 0.8542 1.3138 0.4829 0.163 Uiso 0.5 1 calc R U P B 2
H31E H 0.9076 1.3363 0.5102 0.163 Uiso 0.5 1 calc R U P B 2
H31F H 0.8706 1.2435 0.5312 0.163 Uiso 0.5 1 calc R U P B 2
C30A C 0.9196(7) 1.2280(17) 0.4282(5) 0.118(6) Uani 0.5 1 d D U P B 2
H30D H 0.9200 1.1661 0.4036 0.177 Uiso 0.5 1 calc R U P B 2
H30E H 0.9526 1.2622 0.4355 0.177 Uiso 0.5 1 calc R U P B 2
H30F H 0.8966 1.2929 0.4172 0.177 Uiso 0.5 1 calc R U P B 2
C32A C 0.9469(5) 1.1103(16) 0.5033(7) 0.128(7) Uani 0.5 1 d D U P B 2
H32D H 0.9350 1.0517 0.5254 0.192 Uiso 0.5 1 calc R U P B 2
H32E H 0.9662 1.1735 0.5211 0.192 Uiso 0.5 1 calc R U P B 2
H32F H 0.9675 1.0682 0.4825 0.192 Uiso 0.5 1 calc R U P B 2
C35A C 0.7977(7) 0.6745(18) 0.5004(8) 0.116(7) Uani 0.5 1 d D U P C 2
H35D H 0.7846 0.7415 0.5179 0.174 Uiso 0.5 1 calc R U P C 2
H35E H 0.8100 0.6104 0.5224 0.174 Uiso 0.5 1 calc R U P C 2
H35F H 0.7716 0.6416 0.4777 0.174 Uiso 0.5 1 calc R U P C 2
C34A C 0.8913(7) 0.7131(17) 0.5063(7) 0.132(8) Uani 0.5 1 d D U P C 2
H34D H 0.9184 0.7252 0.4871 0.197 Uiso 0.5 1 calc R U P C 2
H34E H 0.8943 0.6326 0.5211 0.197 Uiso 0.5 1 calc R U P C 2
H34F H 0.8926 0.7758 0.5309 0.197 Uiso 0.5 1 calc R U P C 2
C36A C 0.8464(9) 0.6441(14) 0.4266(6) 0.096(6) Uani 0.5 1 d D U P C 2
H36D H 0.8166 0.6518 0.4044 0.144 Uiso 0.5 1 calc R U P C 2
H36E H 0.8518 0.5584 0.4350 0.144 Uiso 0.5 1 calc R U P C 2
H36F H 0.8746 0.6748 0.4118 0.144 Uiso 0.5 1 calc R U P C 2
C70A C 0.6423(7) 0.0111(16) 0.4661(5) 0.109(6) Uani 0.5 1 d D U P D 2
H70D H 0.6233 0.0788 0.4511 0.163 Uiso 0.5 1 calc R U P D 2
H70E H 0.6427 -0.0563 0.4436 0.163 Uiso 0.5 1 calc R U P D 2
H70F H 0.6761 0.0379 0.4757 0.163 Uiso 0.5 1 calc R U P D 2
C68A C 0.6393(9) -0.1545(11) 0.5291(6) 0.131(7) Uani 0.5 1 d D U P D 2
H68D H 0.6752 -0.1500 0.5347 0.197 Uiso 0.5 1 calc R U P D 2
H68E H 0.6298 -0.2189 0.5061 0.197 Uiso 0.5 1 calc R U P D 2
H68F H 0.6258 -0.1727 0.5588 0.197 Uiso 0.5 1 calc R U P D 2
C69A C 0.5615(5) -0.0626(19) 0.4894(7) 0.134(6) Uani 0.5 1 d D U P D 2
H69D H 0.5452 -0.1022 0.5142 0.201 Uiso 0.5 1 calc R U P D 2
H69E H 0.5610 -0.1171 0.4622 0.201 Uiso 0.5 1 calc R U P D 2
H69F H 0.5442 0.0130 0.4798 0.201 Uiso 0.5 1 calc R U P D 2
O0AA O 0.6591(3) 0.8555(8) 0.2012(4) 0.182(4) Uani 1 1 d . U . . .
H0AA H 0.6376 0.8191 0.1813 0.272 Uiso 1 1 d R U . . .
H0AB H 0.6791 0.8969 0.1859 0.272 Uiso 1 1 d R U . . .
H6 H 0.597(2) 0.397(3) 0.6469(15) 0.272 Uiso 1 1 d 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 1.896(4) . ?
Cu1 O3 1.967(4) . ?
Cu1 N1 2.001(4) . ?
Cu1 N2 2.042(4) . ?
Cu1 O2 2.397(5) . ?
Cu2 O5 1.888(4) . ?
Cu2 O7 1.964(4) . ?
Cu2 N3 2.005(6) . ?
Cu2 N4 2.045(5) . ?
Cu2 O6 2.361(4) . ?
O1 C13 1.337(6) . ?
O2 C28 1.372(7) . ?
O3 C37 1.255(8) . ?
O4 C37 1.249(9) . ?
O5 C51 1.343(7) . ?
O6 C66 1.409(7) . ?
O6 H6 0.860(10) . ?
O7 C75 1.281(8) . ?
O8 C75 1.230(8) . ?
O9 C77 1.344(12) . ?
O9 H9A 0.8200 . ?
O10 C78 1.314(11) . ?
O10 H10 0.8200 . ?
N1 C1 1.340(7) . ?
N1 C5 1.344(7) . ?
N2 C22 1.477(8) . ?
N2 C6 1.495(7) . ?
N2 C7 1.516(7) . ?
N3 C39 1.337(9) . ?
N3 C43 1.347(8) . ?
N4 C44 1.487(7) . ?
N4 C60 1.506(7) . ?
N4 C45 1.506(8) . ?
C1 C2 1.386(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.488(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.495(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.392(7) . ?
C8 C13 1.407(7) . ?
C9 C10 1.363(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(8) . ?
C10 C14 1.529(8) . ?
C11 C12 1.395(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.411(7) . ?
C12 C18 1.519(8) . ?
C14 C16A 1.482(10) . ?
C14 C15 1.495(9) . ?
C14 C16 1.537(10) . ?
C14 C15A 1.543(11) . ?
C14 C17A 1.545(11) . ?
C14 C17 1.563(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.495(11) . ?
C18 C21 1.545(10) . ?
C18 C19 1.557(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.493(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.388(8) . ?
C23 C28 1.421(8) . ?
C24 C25 1.394(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(9) . ?
C25 C29 1.536(9) . ?
C26 C27 1.393(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.415(9) . ?
C27 C33 1.556(10) . ?
C29 C31 1.499(10) . ?
C29 C32A 1.505(11) . ?
C29 C30A 1.529(11) . ?
C29 C30 1.538(11) . ?
C29 C31A 1.541(11) . ?
C29 C32 1.542(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C36 1.513(12) . ?
C33 C35A 1.520(12) . ?
C33 C34A 1.564(12) . ?
C33 C34 1.568(12) . ?
C33 C36A 1.584(12) . ?
C33 C35 1.584(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.493(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.349(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.396(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.394(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.374(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.505(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.496(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.376(8) . ?
C46 C51 1.407(8) . ?
C47 C48 1.381(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.388(8) . ?
C48 C52 1.543(10) . ?
C49 C50 1.375(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.404(8) . ?
C50 C56 1.547(8) . ?
C52 C53 1.455(12) . ?
C52 C54 1.512(13) . ?
C52 C55 1.566(13) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.521(9) . ?
C56 C59 1.540(9) . ?
C56 C58 1.547(9) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.504(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C66 1.383(8) . ?
C61 C62 1.387(9) . ?
C62 C63 1.362(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.391(8) . ?
C63 C67 1.507(10) . ?
C64 C65 1.393(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.392(9) . ?
C65 C71 1.552(8) . ?
C67 C68 1.490(11) . ?
C67 C70A 1.501(11) . ?
C67 C68A 1.512(11) . ?
C67 C69 1.515(11) . ?
C67 C69A 1.613(12) . ?
C67 C70 1.628(11) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.503(10) . ?
C71 C73 1.559(9) . ?
C71 C74 1.566(9) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.501(9) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 0.9600 . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9600 . ?
C69A H69F 0.9600 . ?
O0AA H0AA 0.8501 . ?
O0AA H0AB 0.8500 . ?

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 O3 87.56(16) . . ?
O1 Cu1 N1 161.9(2) . . ?
O3 Cu1 N1 93.44(17) . . ?
O1 Cu1 N2 94.76(16) . . ?
O3 Cu1 N2 176.56(19) . . ?
N1 Cu1 N2 83.57(17) . . ?
O1 Cu1 O2 106.60(19) . . ?
O3 Cu1 O2 95.42(17) . . ?
N1 Cu1 O2 91.32(19) . . ?
N2 Cu1 O2 86.37(18) . . ?
O5 Cu2 O7 88.26(18) . . ?
O5 Cu2 N3 161.2(2) . . ?
O7 Cu2 N3 94.3(2) . . ?
O5 Cu2 N4 93.68(19) . . ?
O7 Cu2 N4 177.03(18) . . ?
N3 Cu2 N4 83.1(2) . . ?
O5 Cu2 O6 108.05(16) . . ?
O7 Cu2 O6 94.66(16) . . ?
N3 Cu2 O6 90.29(18) . . ?
N4 Cu2 O6 86.88(17) . . ?
C13 O1 Cu1 127.8(3) . . ?
C28 O2 Cu1 114.4(4) . . ?
C37 O3 Cu1 125.6(5) . . ?
C51 O5 Cu2 127.0(4) . . ?
C66 O6 Cu2 117.0(3) . . ?
C66 O6 H6 107(2) . . ?
Cu2 O6 H6 129(2) . . ?
C75 O7 Cu2 124.3(4) . . ?
C77 O9 H9A 109.5 . . ?
C78 O10 H10 109.5 . . ?
C1 N1 C5 118.8(5) . . ?
C1 N1 Cu1 125.9(4) . . ?
C5 N1 Cu1 115.3(4) . . ?
C22 N2 C6 112.0(4) . . ?
C22 N2 C7 110.0(4) . . ?
C6 N2 C7 108.1(4) . . ?
C22 N2 Cu1 112.1(3) . . ?
C6 N2 Cu1 107.2(3) . . ?
C7 N2 Cu1 107.3(3) . . ?
C39 N3 C43 117.8(7) . . ?
C39 N3 Cu2 126.7(5) . . ?
C43 N3 Cu2 114.8(5) . . ?
C44 N4 C60 109.8(5) . . ?
C44 N4 C45 108.9(4) . . ?
C60 N4 C45 109.2(4) . . ?
C44 N4 Cu2 108.4(4) . . ?
C60 N4 Cu2 111.9(3) . . ?
C45 N4 Cu2 108.7(4) . . ?
N1 C1 C2 121.5(6) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.1(5) . . ?
N1 C5 C6 114.6(5) . . ?
C4 C5 C6 123.1(5) . . ?
C5 C6 N2 113.0(4) . . ?
C5 C6 H6A 109.0 . . ?
N2 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
N2 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 N2 114.6(5) . . ?
C8 C7 H7A 108.6 . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
N2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C13 119.8(5) . . ?
C9 C8 C7 121.0(5) . . ?
C13 C8 C7 119.2(5) . . ?
C10 C9 C8 122.6(5) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 116.2(5) . . ?
C9 C10 C14 122.1(5) . . ?
C11 C10 C14 121.7(5) . . ?
C10 C11 C12 125.5(5) . . ?
C10 C11 H11 117.2 . . ?
C12 C11 H11 117.2 . . ?
C11 C12 C13 116.6(5) . . ?
C11 C12 C18 122.3(5) . . ?
C13 C12 C18 121.2(5) . . ?
O1 C13 C8 119.9(5) . . ?
O1 C13 C12 120.8(5) . . ?
C8 C13 C12 119.2(5) . . ?
C16A C14 C10 114.3(7) . . ?
C15 C14 C10 115.2(6) . . ?
C15 C14 C16 109.3(7) . . ?
C10 C14 C16 110.9(6) . . ?
C16A C14 C15A 110.3(9) . . ?
C10 C14 C15A 108.1(6) . . ?
C16A C14 C17A 109.9(8) . . ?
C10 C14 C17A 108.9(7) . . ?
C15A C14 C17A 104.8(8) . . ?
C15 C14 C17 107.9(7) . . ?
C10 C14 C17 107.4(6) . . ?
C16 C14 C17 105.6(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C12 110.5(6) . . ?
C20 C18 C21 108.8(6) . . ?
C12 C18 C21 110.7(6) . . ?
C20 C18 C19 110.4(7) . . ?
C12 C18 C19 111.3(5) . . ?
C21 C18 C19 104.9(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C23 112.7(5) . . ?
N2 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
N2 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C28 119.0(6) . . ?
C24 C23 C22 121.1(5) . . ?
C28 C23 C22 119.9(5) . . ?
C23 C24 C25 122.0(6) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 116.9(6) . . ?
C26 C25 C29 121.9(6) . . ?
C24 C25 C29 121.0(5) . . ?
C25 C26 C27 125.3(6) . . ?
C25 C26 H26 117.4 . . ?
C27 C26 H26 117.4 . . ?
C26 C27 C28 116.0(6) . . ?
C26 C27 C33 120.2(6) . . ?
C28 C27 C33 123.7(6) . . ?
O2 C28 C27 126.8(5) . . ?
O2 C28 C23 112.4(6) . . ?
C27 C28 C23 120.7(6) . . ?
C32A C29 C30A 110.3(9) . . ?
C31 C29 C25 112.6(7) . . ?
C32A C29 C25 112.1(8) . . ?
C30A C29 C25 109.2(7) . . ?
C31 C29 C30 110.3(8) . . ?
C25 C29 C30 107.8(7) . . ?
C32A C29 C31A 109.8(9) . . ?
C30A C29 C31A 105.9(8) . . ?
C25 C29 C31A 109.3(7) . . ?
C31 C29 C32 109.6(8) . . ?
C25 C29 C32 109.1(7) . . ?
C30 C29 C32 107.4(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C27 110.9(9) . . ?
C35A C33 C27 111.0(10) . . ?
C35A C33 C34A 110.4(9) . . ?
C27 C33 C34A 109.8(8) . . ?
C36 C33 C34 112.3(10) . . ?
C27 C33 C34 109.5(9) . . ?
C35A C33 C36A 112.4(9) . . ?
C27 C33 C36A 106.4(8) . . ?
C34A C33 C36A 106.6(9) . . ?
C36 C33 C35 112.1(9) . . ?
C27 C33 C35 106.7(8) . . ?
C34 C33 C35 105.0(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 O3 124.9(6) . . ?
O4 C37 C38 116.1(7) . . ?
O3 C37 C38 119.0(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 C40 122.0(8) . . ?
N3 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 121.7(8) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 115.7(10) . . ?
C42 C41 H41 122.2 . . ?
C40 C41 H41 122.2 . . ?
C43 C42 C41 119.8(9) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
N3 C43 C42 122.7(7) . . ?
N3 C43 C44 114.7(6) . . ?
C42 C43 C44 122.5(7) . . ?
N4 C44 C43 110.7(5) . . ?
N4 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 N4 113.4(5) . . ?
C46 C45 H45A 108.9 . . ?
N4 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
N4 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C51 120.8(6) . . ?
C47 C46 C45 120.3(5) . . ?
C51 C46 C45 118.9(5) . . ?
C46 C47 C48 121.9(6) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C49 116.2(6) . . ?
C47 C48 C52 123.9(6) . . ?
C49 C48 C52 119.8(7) . . ?
C50 C49 C48 124.6(6) . . ?
C50 C49 H49 117.7 . . ?
C48 C49 H49 117.7 . . ?
C49 C50 C51 118.1(6) . . ?
C49 C50 C56 120.8(6) . . ?
C51 C50 C56 121.0(5) . . ?
O5 C51 C50 122.6(5) . . ?
O5 C51 C46 119.0(5) . . ?
C50 C51 C46 118.4(5) . . ?
C53 C52 C54 108.3(9) . . ?
C53 C52 C48 113.9(8) . . ?
C54 C52 C48 109.4(8) . . ?
C53 C52 C55 110.3(8) . . ?
C54 C52 C55 104.0(9) . . ?
C48 C52 C55 110.4(7) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C59 107.5(6) . . ?
C57 C56 C58 106.0(6) . . ?
C59 C56 C58 109.9(5) . . ?
C57 C56 C50 113.7(5) . . ?
C59 C56 C50 108.5(6) . . ?
C58 C56 C50 111.2(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 N4 114.8(5) . . ?
C61 C60 H60A 108.6 . . ?
N4 C60 H60A 108.6 . . ?
C61 C60 H60B 108.6 . . ?
N4 C60 H60B 108.6 . . ?
H60A C60 H60B 107.5 . . ?
C66 C61 C62 118.6(6) . . ?
C66 C61 C60 120.4(6) . . ?
C62 C61 C60 120.9(6) . . ?
C63 C62 C61 122.7(6) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C62 C63 C64 116.1(6) . . ?
C62 C63 C67 122.2(6) . . ?
C64 C63 C67 121.7(6) . . ?
C63 C64 C65 125.1(7) . . ?
C63 C64 H64 117.4 . . ?
C65 C64 H64 117.4 . . ?
C66 C65 C64 115.0(6) . . ?
C66 C65 C71 125.0(6) . . ?
C64 C65 C71 119.9(6) . . ?
C61 C66 C65 122.3(6) . . ?
C61 C66 O6 112.6(6) . . ?
C65 C66 O6 125.0(5) . . ?
C68 C67 C63 114.6(8) . . ?
C70A C67 C63 114.5(8) . . ?
C70A C67 C68A 113.0(9) . . ?
C63 C67 C68A 113.8(8) . . ?
C68 C67 C69 112.5(9) . . ?
C63 C67 C69 114.5(8) . . ?
C70A C67 C69A 104.5(9) . . ?
C63 C67 C69A 105.9(7) . . ?
C68A C67 C69A 103.8(9) . . ?
C68 C67 C70 104.9(8) . . ?
C63 C67 C70 105.2(7) . . ?
C69 C67 C70 103.7(8) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C65 111.8(6) . . ?
C72 C71 C73 109.2(7) . . ?
C65 C71 C73 109.8(5) . . ?
C72 C71 C74 106.6(6) . . ?
C65 C71 C74 109.8(6) . . ?
C73 C71 C74 109.6(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O8 C75 O7 124.7(6) . . ?
O8 C75 C76 119.9(7) . . ?
O7 C75 C76 115.3(6) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O9 C77 H77A 109.5 . . ?
O9 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O9 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O10 C78 H78A 109.5 . . ?
O10 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O10 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C67 C70A H70D 109.5 . . ?
C67 C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C67 C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C67 C68A H68D 109.5 . . ?
C67 C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67 C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67 C69A H69D 109.5 . . ?
C67 C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C67 C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
H0AA O0AA H0AB 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cu1 O1 C13 164.7(6) . . . . ?
N1 Cu1 O1 C13 -101.7(7) . . . . ?
N2 Cu1 O1 C13 -17.8(6) . . . . ?
O2 Cu1 O1 C13 69.8(6) . . . . ?
O7 Cu2 O5 C51 157.8(4) . . . . ?
N3 Cu2 O5 C51 -103.9(7) . . . . ?
N4 Cu2 O5 C51 -24.4(5) . . . . ?
O6 Cu2 O5 C51 63.5(5) . . . . ?
C5 N1 C1 C2 -0.7(11) . . . . ?
Cu1 N1 C1 C2 -178.2(6) . . . . ?
N1 C1 C2 C3 0.9(13) . . . . ?
C1 C2 C3 C4 1.8(14) . . . . ?
C2 C3 C4 C5 -4.5(13) . . . . ?
C1 N1 C5 C4 -2.2(10) . . . . ?
Cu1 N1 C5 C4 175.5(5) . . . . ?
C1 N1 C5 C6 172.7(6) . . . . ?
Cu1 N1 C5 C6 -9.5(7) . . . . ?
C3 C4 C5 N1 4.8(11) . . . . ?
C3 C4 C5 C6 -169.6(7) . . . . ?
N1 C5 C6 N2 25.2(8) . . . . ?
C4 C5 C6 N2 -160.0(6) . . . . ?
C22 N2 C6 C5 96.1(6) . . . . ?
C7 N2 C6 C5 -142.6(5) . . . . ?
Cu1 N2 C6 C5 -27.3(6) . . . . ?
C22 N2 C7 C8 -57.1(6) . . . . ?
C6 N2 C7 C8 -179.7(5) . . . . ?
Cu1 N2 C7 C8 65.1(6) . . . . ?
N2 C7 C8 C9 125.8(6) . . . . ?
N2 C7 C8 C13 -57.2(8) . . . . ?
C13 C8 C9 C10 -4.3(10) . . . . ?
C7 C8 C9 C10 172.7(6) . . . . ?
C8 C9 C10 C11 4.2(10) . . . . ?
C8 C9 C10 C14 -177.0(6) . . . . ?
C9 C10 C11 C12 -1.9(10) . . . . ?
C14 C10 C11 C12 179.4(6) . . . . ?
C10 C11 C12 C13 -0.4(11) . . . . ?
C10 C11 C12 C18 178.2(7) . . . . ?
Cu1 O1 C13 C8 34.2(9) . . . . ?
Cu1 O1 C13 C12 -148.3(5) . . . . ?
C9 C8 C13 O1 179.3(6) . . . . ?
C7 C8 C13 O1 2.2(10) . . . . ?
C9 C8 C13 C12 1.7(10) . . . . ?
C7 C8 C13 C12 -175.3(6) . . . . ?
C11 C12 C13 O1 -177.0(6) . . . . ?
C18 C12 C13 O1 4.4(10) . . . . ?
C11 C12 C13 C8 0.5(10) . . . . ?
C18 C12 C13 C8 -178.1(6) . . . . ?
C9 C10 C14 C16A 176.8(11) . . . . ?
C11 C10 C14 C16A -4.5(12) . . . . ?
C9 C10 C14 C15 -5.4(11) . . . . ?
C11 C10 C14 C15 173.2(9) . . . . ?
C9 C10 C14 C16 -130.2(8) . . . . ?
C11 C10 C14 C16 48.5(9) . . . . ?
C9 C10 C14 C15A -59.9(11) . . . . ?
C11 C10 C14 C15A 118.8(10) . . . . ?
C9 C10 C14 C17A 53.5(11) . . . . ?
C11 C10 C14 C17A -127.8(10) . . . . ?
C9 C10 C14 C17 114.9(9) . . . . ?
C11 C10 C14 C17 -66.5(10) . . . . ?
C11 C12 C18 C20 -116.7(8) . . . . ?
C13 C12 C18 C20 61.8(9) . . . . ?
C11 C12 C18 C21 122.7(7) . . . . ?
C13 C12 C18 C21 -58.8(9) . . . . ?
C11 C12 C18 C19 6.4(11) . . . . ?
C13 C12 C18 C19 -175.1(7) . . . . ?
C6 N2 C22 C23 -51.8(6) . . . . ?
C7 N2 C22 C23 -172.0(4) . . . . ?
Cu1 N2 C22 C23 68.8(5) . . . . ?
N2 C22 C23 C24 103.8(6) . . . . ?
N2 C22 C23 C28 -75.1(7) . . . . ?
C28 C23 C24 C25 0.1(10) . . . . ?
C22 C23 C24 C25 -178.8(6) . . . . ?
C23 C24 C25 C26 -1.6(10) . . . . ?
C23 C24 C25 C29 174.2(6) . . . . ?
C24 C25 C26 C27 -0.5(12) . . . . ?
C29 C25 C26 C27 -176.3(7) . . . . ?
C25 C26 C27 C28 3.9(12) . . . . ?
C25 C26 C27 C33 -179.0(7) . . . . ?
Cu1 O2 C28 C27 -127.7(7) . . . . ?
Cu1 O2 C28 C23 54.0(6) . . . . ?
C26 C27 C28 O2 176.5(7) . . . . ?
C33 C27 C28 O2 -0.5(12) . . . . ?
C26 C27 C28 C23 -5.4(11) . . . . ?
C33 C27 C28 C23 177.7(6) . . . . ?
C24 C23 C28 O2 -178.1(6) . . . . ?
C22 C23 C28 O2 0.8(9) . . . . ?
C24 C23 C28 C27 3.6(10) . . . . ?
C22 C23 C28 C27 -177.5(7) . . . . ?
C26 C25 C29 C31 -166.8(9) . . . . ?
C24 C25 C29 C31 17.6(11) . . . . ?
C26 C25 C29 C32A -2.5(12) . . . . ?
C24 C25 C29 C32A -178.1(11) . . . . ?
C26 C25 C29 C30A 120.1(11) . . . . ?
C24 C25 C29 C30A -55.5(11) . . . . ?
C26 C25 C29 C30 71.3(10) . . . . ?
C24 C25 C29 C30 -104.2(10) . . . . ?
C26 C25 C29 C31A -124.5(10) . . . . ?
C24 C25 C29 C31A 60.0(11) . . . . ?
C26 C25 C29 C32 -45.0(11) . . . . ?
C24 C25 C29 C32 139.4(9) . . . . ?
C26 C27 C33 C36 -99.0(13) . . . . ?
C28 C27 C33 C36 77.8(13) . . . . ?
C26 C27 C33 C35A 123.2(12) . . . . ?
C28 C27 C33 C35A -60.0(13) . . . . ?
C26 C27 C33 C34A 0.8(13) . . . . ?
C28 C27 C33 C34A 177.6(11) . . . . ?
C26 C27 C33 C34 25.5(13) . . . . ?
C28 C27 C33 C34 -157.7(12) . . . . ?
C26 C27 C33 C36A -114.3(12) . . . . ?
C28 C27 C33 C36A 62.6(12) . . . . ?
C26 C27 C33 C35 138.6(12) . . . . ?
C28 C27 C33 C35 -44.5(13) . . . . ?
Cu1 O3 C37 O4 -23.2(10) . . . . ?
Cu1 O3 C37 C38 155.0(6) . . . . ?
C43 N3 C39 C40 -1.0(12) . . . . ?
Cu2 N3 C39 C40 -170.4(7) . . . . ?
N3 C39 C40 C41 5.3(15) . . . . ?
C39 C40 C41 C42 -5.5(16) . . . . ?
C40 C41 C42 C43 1.7(14) . . . . ?
C39 N3 C43 C42 -2.9(10) . . . . ?
Cu2 N3 C43 C42 167.7(5) . . . . ?
C39 N3 C43 C44 174.1(6) . . . . ?
Cu2 N3 C43 C44 -15.2(7) . . . . ?
C41 C42 C43 N3 2.5(12) . . . . ?
C41 C42 C43 C44 -174.3(8) . . . . ?
C60 N4 C44 C43 92.8(6) . . . . ?
C45 N4 C44 C43 -147.8(5) . . . . ?
Cu2 N4 C44 C43 -29.6(6) . . . . ?
N3 C43 C44 N4 30.3(8) . . . . ?
C42 C43 C44 N4 -152.7(6) . . . . ?
C44 N4 C45 C46 -177.6(5) . . . . ?
C60 N4 C45 C46 -57.8(6) . . . . ?
Cu2 N4 C45 C46 64.5(5) . . . . ?
N4 C45 C46 C47 124.9(6) . . . . ?
N4 C45 C46 C51 -58.0(8) . . . . ?
C51 C46 C47 C48 0.3(11) . . . . ?
C45 C46 C47 C48 177.2(6) . . . . ?
C46 C47 C48 C49 1.1(10) . . . . ?
C46 C47 C48 C52 178.2(7) . . . . ?
C47 C48 C49 C50 -1.3(11) . . . . ?
C52 C48 C49 C50 -178.5(7) . . . . ?
C48 C49 C50 C51 0.0(11) . . . . ?
C48 C49 C50 C56 179.0(6) . . . . ?
Cu2 O5 C51 C50 -139.8(5) . . . . ?
Cu2 O5 C51 C46 40.3(8) . . . . ?
C49 C50 C51 O5 -178.5(6) . . . . ?
C56 C50 C51 O5 2.5(9) . . . . ?
C49 C50 C51 C46 1.3(9) . . . . ?
C56 C50 C51 C46 -177.6(6) . . . . ?
C47 C46 C51 O5 178.4(6) . . . . ?
C45 C46 C51 O5 1.4(9) . . . . ?
C47 C46 C51 C50 -1.5(9) . . . . ?
C45 C46 C51 C50 -178.5(6) . . . . ?
C47 C48 C52 C53 5.1(13) . . . . ?
C49 C48 C52 C53 -177.9(9) . . . . ?
C47 C48 C52 C54 -116.2(10) . . . . ?
C49 C48 C52 C54 60.7(11) . . . . ?
C47 C48 C52 C55 129.9(9) . . . . ?
C49 C48 C52 C55 -53.2(11) . . . . ?
C49 C50 C56 C57 4.0(9) . . . . ?
C51 C50 C56 C57 -177.1(6) . . . . ?
C49 C50 C56 C59 -115.6(7) . . . . ?
C51 C50 C56 C59 63.4(7) . . . . ?
C49 C50 C56 C58 123.5(7) . . . . ?
C51 C50 C56 C58 -57.6(8) . . . . ?
C44 N4 C60 C61 -54.0(6) . . . . ?
C45 N4 C60 C61 -173.3(5) . . . . ?
Cu2 N4 C60 C61 66.3(6) . . . . ?
N4 C60 C61 C66 -73.5(7) . . . . ?
N4 C60 C61 C62 108.3(6) . . . . ?
C66 C61 C62 C63 0.1(9) . . . . ?
C60 C61 C62 C63 178.4(6) . . . . ?
C61 C62 C63 C64 -0.5(10) . . . . ?
C61 C62 C63 C67 178.3(6) . . . . ?
C62 C63 C64 C65 -1.7(10) . . . . ?
C67 C63 C64 C65 179.5(6) . . . . ?
C63 C64 C65 C66 3.9(10) . . . . ?
C63 C64 C65 C71 -178.2(6) . . . . ?
C62 C61 C66 C65 2.4(9) . . . . ?
C60 C61 C66 C65 -175.9(5) . . . . ?
C62 C61 C66 O6 -178.8(5) . . . . ?
C60 C61 C66 O6 2.9(7) . . . . ?
C64 C65 C66 C61 -4.2(9) . . . . ?
C71 C65 C66 C61 178.0(5) . . . . ?
C64 C65 C66 O6 177.2(5) . . . . ?
C71 C65 C66 O6 -0.6(9) . . . . ?
Cu2 O6 C66 C61 51.4(6) . . . . ?
Cu2 O6 C66 C65 -129.8(5) . . . . ?
C62 C63 C67 C68 45.0(12) . . . . ?
C64 C63 C67 C68 -136.3(11) . . . . ?
C62 C63 C67 C70A -144.6(10) . . . . ?
C64 C63 C67 C70A 34.1(12) . . . . ?
C62 C63 C67 C68A -12.5(13) . . . . ?
C64 C63 C67 C68A 166.2(12) . . . . ?
C62 C63 C67 C69 177.2(9) . . . . ?
C64 C63 C67 C69 -4.1(11) . . . . ?
C62 C63 C67 C69A 100.8(10) . . . . ?
C64 C63 C67 C69A -80.5(11) . . . . ?
C62 C63 C67 C70 -69.6(10) . . . . ?
C64 C63 C67 C70 109.1(10) . . . . ?
C66 C65 C71 C72 -172.0(6) . . . . ?
C64 C65 C71 C72 10.3(9) . . . . ?
C66 C65 C71 C73 66.6(8) . . . . ?
C64 C65 C71 C73 -111.1(7) . . . . ?
C66 C65 C71 C74 -53.9(8) . . . . ?
C64 C65 C71 C74 128.5(7) . . . . ?
Cu2 O7 C75 O8 -22.6(11) . . . . ?
Cu2 O7 C75 C76 158.1(5) . . . . ?

_refine_diff_density_max         0.979
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1058730'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H45 Cu N3 O6'
_chemical_formula_weight         655.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.4864(7)
_cell_length_b                   13.9322(5)
_cell_length_c                   17.6786(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.459(4)
_cell_angle_gamma                90
_cell_volume                     3508.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5164
_cell_measurement_theta_min      2.9023
_cell_measurement_theta_max      28.6188

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.667
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_T_min  0.62034
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_reflns_number            14009
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.908
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6181
_reflns_number_gt                4840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97


_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+1.2744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6181
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36184(2) 0.46050(2) 0.46029(2) 0.03643(13) Uani 1 1 d . . . . .
O1 O 0.39306(15) 0.33793(13) 0.50589(11) 0.0458(5) Uani 1 1 d . . . . .
O5 O 0.40804(15) 0.41529(15) 0.37060(11) 0.0483(5) Uani 1 1 d . . . . .
N2 N 0.32932(16) 0.51782(16) 0.55693(12) 0.0360(5) Uani 1 1 d . . . . .
O4 O 0.19045(15) 0.44402(14) 0.41371(11) 0.0473(5) Uani 1 1 d . . . . .
H4 H 0.1945 0.4387 0.3682 0.071 Uiso 1 1 calc R U . . .
N1 N 0.35492(17) 0.59681(17) 0.42415(13) 0.0417(6) Uani 1 1 d . . . . .
O2 O 0.2527(2) 0.2511(3) 0.81041(16) 0.1023(11) Uani 1 1 d . . . . .
O6 O 0.27008(18) 0.38078(19) 0.29807(13) 0.0692(7) Uani 1 1 d . . . . .
O3 O 0.2342(3) 0.1123(3) 0.75565(17) 0.1048(11) Uani 1 1 d . . . . .
C21 C 0.0568(2) 0.6964(2) 0.46229(17) 0.0455(7) Uani 1 1 d . . . . .
C6 C 0.3589(2) 0.6200(2) 0.55866(16) 0.0421(7) Uani 1 1 d . . . . .
H6A H 0.4246 0.6251 0.5823 0.050 Uiso 1 1 calc R U . . .
H6B H 0.3224 0.6570 0.5892 0.050 Uiso 1 1 calc R U . . .
C19 C 0.16230(19) 0.5632(2) 0.49842(15) 0.0385(6) Uani 1 1 d . . . . .
C7 C 0.3841(2) 0.4669(2) 0.62527(16) 0.0438(7) Uani 1 1 d . . . . .
H7A H 0.4505 0.4704 0.6231 0.053 Uiso 1 1 calc R U . . .
H7B H 0.3745 0.4992 0.6718 0.053 Uiso 1 1 calc R U . . .
C20 C 0.1209(2) 0.6473(2) 0.51649(17) 0.0447(7) Uani 1 1 d . . . . .
H20 H 0.1363 0.6716 0.5662 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3079(2) 0.1718(2) 0.63314(18) 0.0533(8) Uani 1 1 d . . . . .
H11 H 0.2918 0.1075 0.6364 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3562(2) 0.3639(2) 0.62881(15) 0.0428(7) Uani 1 1 d . . . . .
C24 C 0.1398(2) 0.5254(2) 0.42367(16) 0.0389(6) Uani 1 1 d . . . . .
C12 C 0.3401(2) 0.2035(2) 0.56830(17) 0.0448(7) Uani 1 1 d . . . . .
C5 C 0.3447(2) 0.6594(2) 0.47828(17) 0.0415(7) Uani 1 1 d . . . . .
C13 C 0.3642(2) 0.3028(2) 0.56589(16) 0.0406(7) Uani 1 1 d . . . . .
C22 C 0.0321(2) 0.6534(2) 0.39087(18) 0.0488(8) Uani 1 1 d . . . . .
H22 H -0.0126 0.6839 0.3544 0.059 Uiso 1 1 calc R U . . .
N3 N 0.2593(2) 0.1966(3) 0.75692(19) 0.0761(10) Uani 1 1 d . . . . .
C18 C 0.2265(2) 0.5094(2) 0.55972(15) 0.0409(7) Uani 1 1 d . . . . .
H18A H 0.2093 0.4420 0.5559 0.049 Uiso 1 1 calc R U . . .
H18B H 0.2165 0.5321 0.6094 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2991(2) 0.2328(3) 0.69311(17) 0.0538(8) Uani 1 1 d . . . . .
C9 C 0.3232(2) 0.3284(2) 0.69148(16) 0.0504(8) Uani 1 1 d . . . . .
H9 H 0.3173 0.3685 0.7324 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3219(3) 0.0332(2) 0.5170(3) 0.0815(12) Uani 1 1 d . . . . .
H15A H 0.3618 0.0096 0.5625 0.122 Uiso 1 1 calc R U . . .
H15B H 0.3288 -0.0065 0.4739 0.122 Uiso 1 1 calc R U . . .
H15C H 0.2578 0.0317 0.5240 0.122 Uiso 1 1 calc R U . . .
C23 C 0.0701(2) 0.5667(2) 0.36983(16) 0.0425(7) Uani 1 1 d . . . . .
C1 C 0.3485(2) 0.6270(2) 0.35097(18) 0.0551(8) Uani 1 1 d . . . . .
H1 H 0.3561 0.5827 0.3133 0.066 Uiso 1 1 calc R U . . .
C25 C 0.0170(2) 0.7930(3) 0.4822(2) 0.0601(9) Uani 1 1 d . . . . .
C29 C 0.0321(3) 0.5233(3) 0.28947(18) 0.0576(9) Uani 1 1 d . . . . .
C4 C 0.3265(2) 0.7556(2) 0.4611(2) 0.0574(9) Uani 1 1 d . . . . .
H4A H 0.3192 0.7990 0.4996 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3496(2) 0.1366(2) 0.50167(19) 0.0513(8) Uani 1 1 d . . . . .
C33 C 0.3560(3) 0.3809(2) 0.31103(18) 0.0525(8) Uani 1 1 d . . . . .
C16 C 0.4513(2) 0.1345(3) 0.4895(2) 0.0686(10) Uani 1 1 d . . . . .
H16A H 0.4703 0.1980 0.4779 0.103 Uiso 1 1 calc R U . . .
H16B H 0.4564 0.0924 0.4474 0.103 Uiso 1 1 calc R U . . .
H16C H 0.4911 0.1117 0.5354 0.103 Uiso 1 1 calc R U . . .
C3 C 0.3193(3) 0.7856(3) 0.3867(2) 0.0676(10) Uani 1 1 d . . . . .
H3 H 0.3066 0.8496 0.3740 0.081 Uiso 1 1 calc R U . . .
C2 C 0.3311(3) 0.7208(3) 0.3304(2) 0.0664(10) Uani 1 1 d . . . . .
H2 H 0.3273 0.7404 0.2796 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2854(3) 0.1708(3) 0.42751(19) 0.0666(10) Uani 1 1 d . . . . .
H17A H 0.2218 0.1742 0.4358 0.100 Uiso 1 1 calc R U . . .
H17B H 0.2891 0.1263 0.3867 0.100 Uiso 1 1 calc R U . . .
H17C H 0.3053 0.2331 0.4138 0.100 Uiso 1 1 calc R U . . .
C31 C 0.1047(3) 0.5377(3) 0.2366(2) 0.0792(12) Uani 1 1 d . . . . .
H31A H 0.1620 0.5054 0.2582 0.119 Uiso 1 1 calc R U . . .
H31B H 0.1169 0.6050 0.2320 0.119 Uiso 1 1 calc R U . . .
H31C H 0.0806 0.5116 0.1867 0.119 Uiso 1 1 calc R U . . .
C30 C -0.0599(3) 0.5708(4) 0.2508(2) 0.0921(14) Uani 1 1 d . . . . .
H30A H -0.0844 0.5377 0.2038 0.138 Uiso 1 1 calc R U . . .
H30B H -0.0483 0.6367 0.2397 0.138 Uiso 1 1 calc R U . . .
H30C H -0.1046 0.5677 0.2846 0.138 Uiso 1 1 calc R U . . .
C32 C 0.0119(3) 0.4157(3) 0.2963(2) 0.0851(13) Uani 1 1 d . . . . .
H32A H -0.0280 0.4064 0.3335 0.128 Uiso 1 1 calc R U . . .
H32B H 0.0699 0.3819 0.3124 0.128 Uiso 1 1 calc R U . . .
H32C H -0.0188 0.3916 0.2473 0.128 Uiso 1 1 calc R U . . .
C28 C 0.0939(4) 0.8679(3) 0.4895(4) 0.121(2) Uani 1 1 d . . . . .
H28A H 0.0681 0.9300 0.4967 0.181 Uiso 1 1 calc R U . . .
H28B H 0.1205 0.8682 0.4436 0.181 Uiso 1 1 calc R U . . .
H28C H 0.1419 0.8530 0.5329 0.181 Uiso 1 1 calc R U . . .
C34 C 0.4090(3) 0.3400(4) 0.2519(2) 0.1042(17) Uani 1 1 d . . . . .
H34A H 0.3669 0.3034 0.2147 0.156 Uiso 1 1 calc R U . . .
H34B H 0.4587 0.2993 0.2771 0.156 Uiso 1 1 calc R U . . .
H34C H 0.4352 0.3916 0.2266 0.156 Uiso 1 1 calc R U . . .
C27 C -0.0625(4) 0.8282(4) 0.4213(3) 0.126(2) Uani 1 1 d . . . . .
H27A H -0.1138 0.7836 0.4163 0.189 Uiso 1 1 calc R U . . .
H27B H -0.0414 0.8333 0.3730 0.189 Uiso 1 1 calc R U . . .
H27C H -0.0830 0.8900 0.4358 0.189 Uiso 1 1 calc R U . . .
C26 C -0.0151(5) 0.7877(4) 0.5588(3) 0.133(2) Uani 1 1 d . . . . .
H26A H -0.0342 0.8503 0.5726 0.200 Uiso 1 1 calc R U . . .
H26B H 0.0357 0.7653 0.5974 0.200 Uiso 1 1 calc R U . . .
H26C H -0.0670 0.7441 0.5550 0.200 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9075(19) . ?
Cu1 O5 1.9350(19) . ?
Cu1 N1 2.000(2) . ?
Cu1 N2 2.018(2) . ?
O1 C13 1.304(3) . ?
O5 C33 1.273(4) . ?
N2 C6 1.485(3) . ?
N2 C7 1.499(3) . ?
N2 C18 1.503(3) . ?
O4 C24 1.379(3) . ?
O4 H4 0.8200 . ?
N1 C5 1.323(4) . ?
N1 C1 1.348(4) . ?
O2 N3 1.230(4) . ?
O6 C33 1.223(4) . ?
O3 N3 1.228(4) . ?
C21 C22 1.384(4) . ?
C21 C20 1.387(4) . ?
C21 C25 1.531(4) . ?
C6 C5 1.502(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C19 C20 1.380(4) . ?
C19 C24 1.405(4) . ?
C19 C18 1.496(4) . ?
C7 C8 1.495(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C20 H20 0.9300 . ?
C11 C10 1.383(5) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9300 . ?
C8 C9 1.376(4) . ?
C8 C13 1.422(4) . ?
C24 C23 1.381(4) . ?
C12 C13 1.429(4) . ?
C12 C14 1.529(4) . ?
C5 C4 1.389(4) . ?
C22 C23 1.405(4) . ?
C22 H22 0.9300 . ?
N3 C10 1.447(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C10 C9 1.379(5) . ?
C9 H9 0.9300 . ?
C15 C14 1.532(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C23 C29 1.550(4) . ?
C1 C2 1.368(5) . ?
C1 H1 0.9300 . ?
C25 C27 1.509(5) . ?
C25 C26 1.510(5) . ?
C25 C28 1.515(6) . ?
C29 C30 1.534(5) . ?
C29 C32 1.536(5) . ?
C29 C31 1.542(5) . ?
C4 C3 1.366(5) . ?
C4 H4A 0.9300 . ?
C14 C16 1.527(5) . ?
C14 C17 1.539(4) . ?
C33 C34 1.516(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 C2 1.376(5) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O5 87.95(8) . . ?
O1 Cu1 N1 168.30(10) . . ?
O5 Cu1 N1 92.99(9) . . ?
O1 Cu1 N2 94.03(8) . . ?
O5 Cu1 N2 172.48(9) . . ?
N1 Cu1 N2 83.62(9) . . ?
C13 O1 Cu1 126.41(17) . . ?
C33 O5 Cu1 124.0(2) . . ?
C6 N2 C7 109.2(2) . . ?
C6 N2 C18 111.0(2) . . ?
C7 N2 C18 108.6(2) . . ?
C6 N2 Cu1 106.61(16) . . ?
C7 N2 Cu1 108.92(16) . . ?
C18 N2 Cu1 112.44(16) . . ?
C24 O4 H4 109.5 . . ?
C5 N1 C1 119.4(3) . . ?
C5 N1 Cu1 113.63(19) . . ?
C1 N1 Cu1 126.4(2) . . ?
C22 C21 C20 116.5(3) . . ?
C22 C21 C25 123.0(3) . . ?
C20 C21 C25 120.5(3) . . ?
N2 C6 C5 110.0(2) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C20 C19 C24 120.0(3) . . ?
C20 C19 C18 119.8(3) . . ?
C24 C19 C18 120.0(2) . . ?
C8 C7 N2 112.4(2) . . ?
C8 C7 H7A 109.1 . . ?
N2 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C9 C8 C13 120.3(3) . . ?
C9 C8 C7 121.0(3) . . ?
C13 C8 C7 118.7(2) . . ?
O4 C24 C23 126.5(2) . . ?
O4 C24 C19 113.0(2) . . ?
C23 C24 C19 120.5(3) . . ?
C11 C12 C13 117.0(3) . . ?
C11 C12 C14 122.2(3) . . ?
C13 C12 C14 120.7(3) . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 115.4(2) . . ?
C4 C5 C6 123.2(3) . . ?
O1 C13 C8 119.7(3) . . ?
O1 C13 C12 120.3(3) . . ?
C8 C13 C12 120.1(3) . . ?
C21 C22 C23 124.4(3) . . ?
C21 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
O3 N3 O2 122.7(3) . . ?
O3 N3 C10 118.5(4) . . ?
O2 N3 C10 118.8(4) . . ?
C19 C18 N2 115.2(2) . . ?
C19 C18 H18A 108.5 . . ?
N2 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
N2 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 N3 119.4(3) . . ?
C11 C10 N3 119.3(3) . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C23 C22 116.6(3) . . ?
C24 C23 C29 124.2(3) . . ?
C22 C23 C29 119.2(3) . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C27 C25 C26 109.7(4) . . ?
C27 C25 C28 106.9(4) . . ?
C26 C25 C28 107.4(4) . . ?
C27 C25 C21 113.1(3) . . ?
C26 C25 C21 110.7(3) . . ?
C28 C25 C21 108.8(3) . . ?
C30 C29 C32 107.1(3) . . ?
C30 C29 C31 107.9(3) . . ?
C32 C29 C31 109.6(3) . . ?
C30 C29 C23 112.1(3) . . ?
C32 C29 C23 110.5(3) . . ?
C31 C29 C23 109.7(3) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C16 C14 C12 110.2(3) . . ?
C16 C14 C15 107.3(3) . . ?
C12 C14 C15 112.0(3) . . ?
C16 C14 C17 109.5(3) . . ?
C12 C14 C17 110.0(3) . . ?
C15 C14 C17 107.7(3) . . ?
O6 C33 O5 125.8(3) . . ?
O6 C33 C34 119.8(3) . . ?
O5 C33 C34 114.4(3) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C6 C5 152.2(2) . . . . ?
C18 N2 C6 C5 -88.1(3) . . . . ?
Cu1 N2 C6 C5 34.7(3) . . . . ?
C6 N2 C7 C8 178.3(2) . . . . ?
C18 N2 C7 C8 57.2(3) . . . . ?
Cu1 N2 C7 C8 -65.6(3) . . . . ?
C24 C19 C20 C21 -0.1(4) . . . . ?
C18 C19 C20 C21 -176.3(3) . . . . ?
C22 C21 C20 C19 4.1(4) . . . . ?
C25 C21 C20 C19 -175.8(3) . . . . ?
N2 C7 C8 C9 -121.4(3) . . . . ?
N2 C7 C8 C13 58.5(3) . . . . ?
C20 C19 C24 O4 176.9(3) . . . . ?
C18 C19 C24 O4 -7.0(4) . . . . ?
C20 C19 C24 C23 -5.9(4) . . . . ?
C18 C19 C24 C23 170.3(3) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C10 C11 C12 C14 -179.7(3) . . . . ?
C1 N1 C5 C4 0.7(4) . . . . ?
Cu1 N1 C5 C4 -171.5(2) . . . . ?
C1 N1 C5 C6 -176.4(3) . . . . ?
Cu1 N1 C5 C6 11.4(3) . . . . ?
N2 C6 C5 N1 -31.6(3) . . . . ?
N2 C6 C5 C4 151.4(3) . . . . ?
Cu1 O1 C13 C8 -38.6(4) . . . . ?
Cu1 O1 C13 C12 140.9(2) . . . . ?
C9 C8 C13 O1 178.1(3) . . . . ?
C7 C8 C13 O1 -1.9(4) . . . . ?
C9 C8 C13 C12 -1.4(4) . . . . ?
C7 C8 C13 C12 178.6(3) . . . . ?
C11 C12 C13 O1 -178.5(3) . . . . ?
C14 C12 C13 O1 1.4(4) . . . . ?
C11 C12 C13 C8 1.0(4) . . . . ?
C14 C12 C13 C8 -179.1(3) . . . . ?
C20 C21 C22 C23 -2.5(5) . . . . ?
C25 C21 C22 C23 177.4(3) . . . . ?
C20 C19 C18 N2 -105.1(3) . . . . ?
C24 C19 C18 N2 78.8(3) . . . . ?
C6 N2 C18 C19 55.4(3) . . . . ?
C7 N2 C18 C19 175.5(2) . . . . ?
Cu1 N2 C18 C19 -63.9(3) . . . . ?
C12 C11 C10 C9 -0.9(5) . . . . ?
C12 C11 C10 N3 176.0(3) . . . . ?
O3 N3 C10 C9 176.7(3) . . . . ?
O2 N3 C10 C9 -3.9(5) . . . . ?
O3 N3 C10 C11 -0.2(5) . . . . ?
O2 N3 C10 C11 179.2(3) . . . . ?
C13 C8 C9 C10 0.7(4) . . . . ?
C7 C8 C9 C10 -179.3(3) . . . . ?
C11 C10 C9 C8 0.4(5) . . . . ?
N3 C10 C9 C8 -176.4(3) . . . . ?
O4 C24 C23 C22 -175.9(3) . . . . ?
C19 C24 C23 C22 7.3(4) . . . . ?
O4 C24 C23 C29 4.5(5) . . . . ?
C19 C24 C23 C29 -172.3(3) . . . . ?
C21 C22 C23 C24 -3.2(4) . . . . ?
C21 C22 C23 C29 176.5(3) . . . . ?
C5 N1 C1 C2 -0.4(5) . . . . ?
Cu1 N1 C1 C2 170.7(3) . . . . ?
C22 C21 C25 C27 9.3(5) . . . . ?
C20 C21 C25 C27 -170.8(4) . . . . ?
C22 C21 C25 C26 132.8(4) . . . . ?
C20 C21 C25 C26 -47.3(5) . . . . ?
C22 C21 C25 C28 -109.4(4) . . . . ?
C20 C21 C25 C28 70.5(4) . . . . ?
C24 C23 C29 C30 165.9(3) . . . . ?
C22 C23 C29 C30 -13.7(4) . . . . ?
C24 C23 C29 C32 46.6(4) . . . . ?
C22 C23 C29 C32 -133.0(3) . . . . ?
C24 C23 C29 C31 -74.3(4) . . . . ?
C22 C23 C29 C31 106.1(3) . . . . ?
N1 C5 C4 C3 -0.2(5) . . . . ?
C6 C5 C4 C3 176.7(3) . . . . ?
C11 C12 C14 C16 -120.6(3) . . . . ?
C13 C12 C14 C16 59.5(4) . . . . ?
C11 C12 C14 C15 -1.3(4) . . . . ?
C13 C12 C14 C15 178.8(3) . . . . ?
C11 C12 C14 C17 118.5(3) . . . . ?
C13 C12 C14 C17 -61.4(4) . . . . ?
Cu1 O5 C33 O6 8.4(5) . . . . ?
Cu1 O5 C33 C34 -173.5(3) . . . . ?
C5 C4 C3 C2 -0.6(5) . . . . ?
N1 C1 C2 C3 -0.4(6) . . . . ?
C4 C3 C2 C1 0.9(6) . . . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_iitg003
_database_code_depnum_ccdc_archive 'CCDC 1058731'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H39 Cu N3 O6'
_chemical_formula_weight         613.19

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   13.3750(2)
_cell_length_b                   14.3438(3)
_cell_length_c                   17.9158(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.880(2)
_cell_angle_gamma                90.00
_cell_volume                     3419.03(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9684
_cell_measurement_theta_min      3.9420
_cell_measurement_theta_max      71.1410

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1292
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_T_max  0.7803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23317
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.94
_diffrn_reflns_theta_max         71.39
_reflns_number_total             6580
_reflns_number_gt                5488
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1227P)²+0.7802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6580
_refine_ls_number_parameters     382
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1970
_refine_ls_wR_factor_gt          0.1813
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.85931(3) 0.04232(3) 0.952865(19) 0.03738(17) Uani 1 1 d . . .
O1 O 0.89106(16) 0.16075(14) 0.99764(11) 0.0483(5) Uani 1 1 d . . .
O2 O 0.68724(15) 0.07033(14) 0.90788(11) 0.0448(4) Uani 1 1 d D . .
O3 O 0.92173(15) 0.08562(15) 0.86592(11) 0.0503(5) Uani 1 1 d . . .
O4 O 0.78458(17) 0.13937(19) 0.79966(13) 0.0647(6) Uani 1 1 d . . .
O5 O 0.7285(4) 0.2527(3) 1.3015(2) 0.1261(16) Uani 1 1 d . . .
O6 O 0.7214(3) 0.3883(2) 1.2513(2) 0.1039(12) Uani 1 1 d . . .
N1 N 0.84998(17) -0.08939(16) 0.91711(13) 0.0447(5) Uani 1 1 d . . .
N2 N 0.80995(16) -0.01189(15) 1.04661(12) 0.0380(5) Uani 1 1 d . . .
N3 N 0.7413(3) 0.3047(3) 1.24933(19) 0.0773(10) Uani 1 1 d . . .
C1 C 0.8476(3) -0.1180(2) 0.84545(19) 0.0580(8) Uani 1 1 d . . .
H1 H 0.8637 -0.0746 0.8085 0.070 Uiso 1 1 calc R . .
C2 C 0.8227(3) -0.2083(3) 0.8233(2) 0.0730(10) Uani 1 1 d . . .
H2 H 0.8220 -0.2268 0.7724 0.088 Uiso 1 1 calc R . .
C3 C 0.7990(3) -0.2706(3) 0.8773(3) 0.0784(11) Uani 1 1 d . . .
H3 H 0.7804 -0.3328 0.8638 0.094 Uiso 1 1 calc R . .
C4 C 0.8024(3) -0.2425(2) 0.9507(2) 0.0642(9) Uani 1 1 d . . .
H4 H 0.7867 -0.2850 0.9885 0.077 Uiso 1 1 calc R . .
C5 C 0.8291(2) -0.1505(2) 0.96940(18) 0.0465(6) Uani 1 1 d . . .
C6 C 0.8376(2) -0.1127(2) 1.04791(16) 0.0459(6) Uani 1 1 d . . .
H6A H 0.7924 -0.1478 1.0781 0.055 Uiso 1 1 calc R . .
H6B H 0.9074 -0.1205 1.0715 0.055 Uiso 1 1 calc R . .
C7 C 0.8560(2) 0.1958(2) 1.05708(15) 0.0418(6) Uani 1 1 d . . .
C8 C 0.8346(2) 0.2934(2) 1.06133(16) 0.0461(6) Uani 1 1 d . . .
C9 C 0.7986(2) 0.3261(2) 1.12574(18) 0.0534(7) Uani 1 1 d . . .
H9 H 0.7848 0.3907 1.1301 0.064 Uiso 1 1 calc R . .
C10 C 0.7821(2) 0.2669(2) 1.18430(17) 0.0539(7) Uani 1 1 d . . .
C11 C 0.8013(2) 0.1720(2) 1.18108(16) 0.0502(7) Uani 1 1 d . . .
H11 H 0.7886 0.1321 1.2214 0.060 Uiso 1 1 calc R . .
C12 C 0.8392(2) 0.1366(2) 1.11825(15) 0.0429(6) Uani 1 1 d . . .
C13 C 0.8641(2) 0.03527(19) 1.11417(15) 0.0434(6) Uani 1 1 d . . .
H13A H 0.8460 0.0039 1.1602 0.052 Uiso 1 1 calc R . .
H13B H 0.9374 0.0282 1.1125 0.052 Uiso 1 1 calc R . .
C14 C 0.62395(18) -0.00449(18) 0.91400(14) 0.0372(5) Uani 1 1 d . . .
C15 C 0.55453(19) -0.03878(18) 0.85699(16) 0.0393(6) Uani 1 1 d . . .
C16 C 0.5008(2) -0.1183(2) 0.87420(18) 0.0488(6) Uani 1 1 d . . .
H16 H 0.4544 -0.1443 0.8361 0.059 Uiso 1 1 calc R . .
C17 C 0.5118(2) -0.1611(2) 0.94409(18) 0.0513(7) Uani 1 1 d . . .
C18 C 0.5775(2) -0.1227(2) 0.99950(17) 0.0462(6) Uani 1 1 d . . .
H18 H 0.5843 -0.1499 1.0481 0.055 Uiso 1 1 calc R . .
C19 C 0.63397(19) -0.04479(18) 0.98563(15) 0.0383(5) Uani 1 1 d . . .
C20 C 0.69932(19) 0.0003(2) 1.04820(14) 0.0413(6) Uani 1 1 d . . .
H20A H 0.6844 0.0679 1.0476 0.050 Uiso 1 1 calc R . .
H20B H 0.6806 -0.0249 1.0963 0.050 Uiso 1 1 calc R . .
C21 C 0.8765(2) 0.1330(2) 0.81296(16) 0.0495(7) Uani 1 1 d . . .
C22 C 0.9433(4) 0.1872(4) 0.7655(3) 0.0906(14) Uani 1 1 d . . .
H22A H 0.9018 0.2183 0.7246 0.136 Uiso 1 1 calc R . .
H22B H 0.9902 0.1445 0.7445 0.136 Uiso 1 1 calc R . .
H22C H 0.9811 0.2341 0.7966 0.136 Uiso 1 1 calc R . .
C23 C 0.4509(3) -0.2470(3) 0.9591(3) 0.0859(13) Uani 1 1 d . . .
H23A H 0.4840 -0.3025 0.9412 0.129 Uiso 1 1 calc R . .
H23B H 0.3833 -0.2414 0.9327 0.129 Uiso 1 1 calc R . .
H23C H 0.4461 -0.2526 1.0132 0.129 Uiso 1 1 calc R . .
C24 C 0.5333(2) 0.0070(2) 0.77910(16) 0.0508(7) Uani 1 1 d . . .
C25 C 0.5173(3) 0.1125(3) 0.7858(2) 0.0641(9) Uani 1 1 d . . .
H25A H 0.5781 0.1411 0.8111 0.096 Uiso 1 1 calc R . .
H25B H 0.4605 0.1242 0.8150 0.096 Uiso 1 1 calc R . .
H25C H 0.5031 0.1395 0.7356 0.096 Uiso 1 1 calc R . .
C26 C 0.6210(3) -0.0137(3) 0.73237(19) 0.0672(9) Uani 1 1 d . . .
H26A H 0.6056 0.0116 0.6817 0.101 Uiso 1 1 calc R . .
H26B H 0.6309 -0.0812 0.7295 0.101 Uiso 1 1 calc R . .
H26C H 0.6825 0.0154 0.7562 0.101 Uiso 1 1 calc R . .
C27 C 0.4386(3) -0.0338(3) 0.7350(2) 0.0752(11) Uani 1 1 d . . .
H27A H 0.3808 -0.0252 0.7638 0.113 Uiso 1 1 calc R . .
H27B H 0.4486 -0.1005 0.7265 0.113 Uiso 1 1 calc R . .
H27C H 0.4260 -0.0019 0.6866 0.113 Uiso 1 1 calc R . .
C28 C 0.8489(2) 0.3577(2) 0.99448(19) 0.0539(7) Uani 1 1 d . . .
C29 C 0.9583(3) 0.3549(3) 0.9763(3) 0.0786(11) Uani 1 1 d . . .
H29A H 1.0021 0.3803 1.0186 0.118 Uiso 1 1 calc R . .
H29B H 0.9653 0.3923 0.9313 0.118 Uiso 1 1 calc R . .
H29C H 0.9776 0.2903 0.9672 0.118 Uiso 1 1 calc R . .
C30 C 0.8214(4) 0.4592(2) 1.0109(3) 0.0809(12) Uani 1 1 d . . .
H30A H 0.7520 0.4619 1.0238 0.121 Uiso 1 1 calc R . .
H30B H 0.8278 0.4976 0.9664 0.121 Uiso 1 1 calc R . .
H30C H 0.8669 0.4828 1.0531 0.121 Uiso 1 1 calc R . .
C31 C 0.7784(3) 0.3259(3) 0.9263(2) 0.0657(9) Uani 1 1 d . . .
H31A H 0.7984 0.2636 0.9108 0.099 Uiso 1 1 calc R . .
H31B H 0.7825 0.3698 0.8849 0.099 Uiso 1 1 calc R . .
H31C H 0.7092 0.3237 0.9397 0.099 Uiso 1 1 calc R . .
H111 H 0.709(3) 0.079(3) 0.8684(16) 0.085(14) Uiso 1 1 d D . .


_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 1.908(2) . ?
Cu1 O3 1.9430(19) . ?
Cu1 N1 1.995(2) . ?
Cu1 N2 2.022(2) . ?
Cu1 O2 2.393(2) . ?
O1 C7 1.307(3) . ?
O2 C14 1.378(3) . ?
O2 H111 0.802(19) . ?
O3 C21 1.269(4) . ?
O4 C21 1.231(4) . ?
O5 N3 1.222(5) . ?
O6 N3 1.230(5) . ?
N1 C5 1.333(4) . ?
N1 C1 1.345(4) . ?
N2 C6 1.492(3) . ?
N2 C20 1.493(3) . ?
N2 C13 1.506(3) . ?
N3 C10 1.442(4) . ?
C1 C2 1.385(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.501(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.422(4) . ?
C7 C8 1.432(4) . ?
C8 C9 1.378(4) . ?
C8 C28 1.540(4) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(5) . ?
C11 C12 1.378(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.495(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.398(4) . ?
C14 C19 1.401(4) . ?
C15 C16 1.400(4) . ?
C15 C24 1.542(4) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(4) . ?
C17 C23 1.516(4) . ?
C18 C19 1.386(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.496(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.511(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.534(5) . ?
C24 C26 1.538(5) . ?
C24 C27 1.539(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.533(5) . ?
C28 C31 1.534(5) . ?
C28 C30 1.537(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
O1 Cu1 O3 87.54(9) . . ?
O1 Cu1 N1 169.20(10) . . ?
O3 Cu1 N1 93.62(10) . . ?
O1 Cu1 N2 94.06(8) . . ?
O3 Cu1 N2 172.96(9) . . ?
N1 Cu1 N2 83.54(9) . . ?
O1 Cu1 O2 99.04(8) . . ?
O3 Cu1 O2 98.84(8) . . ?
N1 Cu1 O2 91.40(8) . . ?
N2 Cu1 O2 87.69(8) . . ?
C7 O1 Cu1 126.99(17) . . ?
C14 O2 Cu1 114.82(15) . . ?
C14 O2 H111 118(4) . . ?
Cu1 O2 H111 84(3) . . ?
C21 O3 Cu1 124.01(18) . . ?
C5 N1 C1 118.9(3) . . ?
C5 N1 Cu1 114.08(19) . . ?
C1 N1 Cu1 126.2(2) . . ?
C6 N2 C20 111.0(2) . . ?
C6 N2 C13 108.9(2) . . ?
C20 N2 C13 109.1(2) . . ?
C6 N2 Cu1 106.50(16) . . ?
C20 N2 Cu1 112.29(15) . . ?
C13 N2 Cu1 108.90(16) . . ?
O5 N3 O6 121.6(3) . . ?
O5 N3 C10 118.9(4) . . ?
O6 N3 C10 119.4(4) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 114.8(2) . . ?
C4 C5 C6 123.9(3) . . ?
N2 C6 C5 109.9(2) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O1 C7 C12 119.8(3) . . ?
O1 C7 C8 120.6(2) . . ?
C12 C7 C8 119.6(2) . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 C28 121.9(3) . . ?
C7 C8 C28 120.2(2) . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 N3 119.0(3) . . ?
C11 C10 N3 119.3(3) . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 C13 120.0(3) . . ?
C7 C12 C13 119.3(2) . . ?
C12 C13 N2 112.7(2) . . ?
C12 C13 H13A 109.1 . . ?
N2 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
N2 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
O2 C14 C15 125.7(2) . . ?
O2 C14 C19 113.1(2) . . ?
C15 C14 C19 121.2(2) . . ?
C14 C15 C16 116.3(2) . . ?
C14 C15 C24 123.9(2) . . ?
C16 C15 C24 119.7(3) . . ?
C17 C16 C15 123.3(3) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 C23 120.9(3) . . ?
C16 C17 C23 120.7(3) . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 119.6(3) . . ?
C18 C19 C20 120.1(2) . . ?
C14 C19 C20 120.1(2) . . ?
N2 C20 C19 116.0(2) . . ?
N2 C20 H20A 108.3 . . ?
C19 C20 H20A 108.3 . . ?
N2 C20 H20B 108.3 . . ?
C19 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
O4 C21 O3 125.1(3) . . ?
O4 C21 C22 119.2(3) . . ?
O3 C21 C22 115.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 110.7(3) . . ?
C25 C24 C27 107.5(3) . . ?
C26 C24 C27 106.3(3) . . ?
C25 C24 C15 111.3(2) . . ?
C26 C24 C15 109.3(3) . . ?
C27 C24 C15 111.5(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C31 110.2(3) . . ?
C29 C28 C30 108.6(3) . . ?
C31 C28 C30 107.2(3) . . ?
C29 C28 C8 110.3(3) . . ?
C31 C28 C8 109.0(2) . . ?
C30 C28 C8 111.6(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cu1 O1 C7 166.4(2) . . . . ?
N1 Cu1 O1 C7 -97.2(5) . . . . ?
N2 Cu1 O1 C7 -20.5(2) . . . . ?
O2 Cu1 O1 C7 67.8(2) . . . . ?
O1 Cu1 O2 C14 -141.97(17) . . . . ?
O3 Cu1 O2 C14 129.14(17) . . . . ?
N1 Cu1 O2 C14 35.25(18) . . . . ?
N2 Cu1 O2 C14 -48.22(17) . . . . ?
O1 Cu1 O3 C21 -85.2(2) . . . . ?
N1 Cu1 O3 C21 105.6(2) . . . . ?
N2 Cu1 O3 C21 171.6(7) . . . . ?
O2 Cu1 O3 C21 13.6(3) . . . . ?
O1 Cu1 N1 C5 70.5(5) . . . . ?
O3 Cu1 N1 C5 166.39(19) . . . . ?
N2 Cu1 N1 C5 -7.14(19) . . . . ?
O2 Cu1 N1 C5 -94.66(19) . . . . ?
O1 Cu1 N1 C1 -120.1(5) . . . . ?
O3 Cu1 N1 C1 -24.2(3) . . . . ?
N2 Cu1 N1 C1 162.3(3) . . . . ?
O2 Cu1 N1 C1 74.7(3) . . . . ?
O1 Cu1 N2 C6 -145.90(17) . . . . ?
O3 Cu1 N2 C6 -43.0(8) . . . . ?
N1 Cu1 N2 C6 23.53(17) . . . . ?
O2 Cu1 N2 C6 115.20(16) . . . . ?
O1 Cu1 N2 C20 92.43(18) . . . . ?
O3 Cu1 N2 C20 -164.7(7) . . . . ?
N1 Cu1 N2 C20 -98.14(18) . . . . ?
O2 Cu1 N2 C20 -6.47(17) . . . . ?
O1 Cu1 N2 C13 -28.55(17) . . . . ?
O3 Cu1 N2 C13 74.3(8) . . . . ?
N1 Cu1 N2 C13 140.88(18) . . . . ?
O2 Cu1 N2 C13 -127.45(17) . . . . ?
C5 N1 C1 C2 1.1(5) . . . . ?
Cu1 N1 C1 C2 -167.8(3) . . . . ?
N1 C1 C2 C3 0.4(6) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C1 N1 C5 C4 -1.8(4) . . . . ?
Cu1 N1 C5 C4 168.4(2) . . . . ?
C1 N1 C5 C6 177.8(3) . . . . ?
Cu1 N1 C5 C6 -12.0(3) . . . . ?
C3 C4 C5 N1 1.0(5) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C20 N2 C6 C5 87.3(3) . . . . ?
C13 N2 C6 C5 -152.5(2) . . . . ?
Cu1 N2 C6 C5 -35.2(3) . . . . ?
N1 C5 C6 N2 32.2(3) . . . . ?
C4 C5 C6 N2 -148.2(3) . . . . ?
Cu1 O1 C7 C12 37.2(4) . . . . ?
Cu1 O1 C7 C8 -143.0(2) . . . . ?
O1 C7 C8 C9 -179.5(3) . . . . ?
C12 C7 C8 C9 0.3(4) . . . . ?
O1 C7 C8 C28 2.4(4) . . . . ?
C12 C7 C8 C28 -177.9(2) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C28 C8 C9 C10 177.2(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C8 C9 C10 N3 -178.1(3) . . . . ?
O5 N3 C10 C9 -178.6(4) . . . . ?
O6 N3 C10 C9 0.6(5) . . . . ?
O5 N3 C10 C11 2.9(6) . . . . ?
O6 N3 C10 C11 -177.8(4) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
N3 C10 C11 C12 179.3(3) . . . . ?
C10 C11 C12 C7 -1.5(4) . . . . ?
C10 C11 C12 C13 177.9(3) . . . . ?
O1 C7 C12 C11 -179.3(3) . . . . ?
C8 C7 C12 C11 1.0(4) . . . . ?
O1 C7 C12 C13 1.2(4) . . . . ?
C8 C7 C12 C13 -178.5(2) . . . . ?
C11 C12 C13 N2 123.6(3) . . . . ?
C7 C12 C13 N2 -56.9(3) . . . . ?
C6 N2 C13 C12 -178.9(2) . . . . ?
C20 N2 C13 C12 -57.6(3) . . . . ?
Cu1 N2 C13 C12 65.3(2) . . . . ?
Cu1 O2 C14 C15 -131.3(2) . . . . ?
Cu1 O2 C14 C19 49.6(2) . . . . ?
O2 C14 C15 C16 177.2(2) . . . . ?
C19 C14 C15 C16 -3.8(4) . . . . ?
O2 C14 C15 C24 -4.3(4) . . . . ?
C19 C14 C15 C24 174.7(2) . . . . ?
C14 C15 C16 C17 1.8(4) . . . . ?
C24 C15 C16 C17 -176.8(3) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C15 C16 C17 C23 179.8(3) . . . . ?
C16 C17 C18 C19 -2.0(4) . . . . ?
C23 C17 C18 C19 179.3(3) . . . . ?
C17 C18 C19 C14 0.0(4) . . . . ?
C17 C18 C19 C20 175.4(3) . . . . ?
O2 C14 C19 C18 -177.9(2) . . . . ?
C15 C14 C19 C18 3.0(4) . . . . ?
O2 C14 C19 C20 6.8(3) . . . . ?
C15 C14 C19 C20 -172.4(2) . . . . ?
C6 N2 C20 C19 -58.4(3) . . . . ?
C13 N2 C20 C19 -178.5(2) . . . . ?
Cu1 N2 C20 C19 60.7(3) . . . . ?
C18 C19 C20 N2 108.6(3) . . . . ?
C14 C19 C20 N2 -76.1(3) . . . . ?
Cu1 O3 C21 O4 -18.1(5) . . . . ?
Cu1 O3 C21 C22 159.8(3) . . . . ?
C14 C15 C24 C25 -47.8(4) . . . . ?
C16 C15 C24 C25 130.6(3) . . . . ?
C14 C15 C24 C26 74.8(4) . . . . ?
C16 C15 C24 C26 -106.7(3) . . . . ?
C14 C15 C24 C27 -167.9(3) . . . . ?
C16 C15 C24 C27 10.5(4) . . . . ?
C9 C8 C28 C29 122.5(3) . . . . ?
C7 C8 C28 C29 -59.5(4) . . . . ?
C9 C8 C28 C31 -116.4(3) . . . . ?
C7 C8 C28 C31 61.6(4) . . . . ?
C9 C8 C28 C30 1.8(4) . . . . ?
C7 C8 C28 C30 179.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        71.39
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.140
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 330 72 ' '
2 0.500 0.500 1.000 331 72 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1058732'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H50 Cu N4 O9'
_chemical_formula_weight         722.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.7058(9)
_cell_length_b                   10.0428(6)
_cell_length_c                   23.1982(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.868(5)
_cell_angle_gamma                90
_cell_volume                     3654.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3576
_cell_measurement_theta_max      28.7448
_cell_measurement_theta_min      2.9375

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14928
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.943
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6420
_reflns_number_gt                4434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+0.4620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6420
_refine_ls_number_parameters     512
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.91404(3) 0.86509(5) 0.36696(2) 0.04025(19) Uani 1 1 d D . . . .
O1 O 1.00662(17) 0.8026(3) 0.32588(11) 0.0492(7) Uani 1 1 d . . . . .
N1 N 0.8206(2) 0.9478(3) 0.40847(13) 0.0414(8) Uani 1 1 d . . . . .
N2 N 0.8346(2) 0.8852(3) 0.29685(12) 0.0360(8) Uani 1 1 d . . . . .
O7 O 0.9572(3) 0.3569(5) 0.39248(18) 0.1188(18) Uani 1 1 d . . . . .
O8 O 0.9195(3) 0.2082(4) 0.3332(2) 0.1120(15) Uani 1 1 d . . . . .
O3 O 1.0971(3) 0.6503(4) 0.07668(16) 0.1008(15) Uani 1 1 d . . . . .
O2 O 0.9849(3) 0.7664(5) 0.05777(15) 0.0996(15) Uani 1 1 d . . . . .
C19 C 0.7310(2) 0.7146(4) 0.32716(15) 0.0353(9) Uani 1 1 d . . . . .
O9 O 0.9298(3) 0.8844(4) 0.58957(15) 0.0861(12) Uani 1 1 d . . . . .
H9A H 0.9786 0.8957 0.6029 0.129 Uiso 1 1 calc R U . . .
C21 C 0.5897(3) 0.6992(4) 0.36277(17) 0.0428(10) Uani 1 1 d D U . . .
N3 N 1.0370(3) 0.7172(5) 0.09198(18) 0.0703(13) Uani 1 1 d . . . . .
C5 C 0.7563(3) 0.9938(4) 0.37324(18) 0.0430(10) Uani 1 1 d . . . . .
C20 C 0.6439(2) 0.7357(4) 0.32059(17) 0.0390(9) Uani 1 1 d . . . . .
H20 H 0.6214 0.7754 0.2869 0.047 Uiso 1 1 calc R U . . .
C13 C 1.0127(2) 0.7810(4) 0.27087(17) 0.0410(10) Uani 1 1 d . . . . .
C18 C 0.7886(2) 0.7597(4) 0.28170(15) 0.0377(9) Uani 1 1 d . . . . .
H18A H 0.8300 0.6902 0.2753 0.045 Uiso 1 1 calc R U . . .
H18B H 0.7551 0.7727 0.2459 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6255(3) 0.6376(4) 0.41152(18) 0.0495(11) Uani 1 1 d . . . . .
H22 H 0.5893 0.6109 0.4398 0.059 Uiso 1 1 calc R U . . .
N4 N 0.9141(3) 0.3229(5) 0.35008(19) 0.0696(12) Uani 1 1 d . . . . .
C23 C 0.7130(3) 0.6125(4) 0.42108(17) 0.0438(10) Uani 1 1 d D U . . .
C7 C 0.8859(3) 0.9308(4) 0.24738(16) 0.0442(10) Uani 1 1 d . . . . .
H7A H 0.8471 0.9484 0.2144 0.053 Uiso 1 1 calc R U . . .
H7B H 0.9137 1.0141 0.2581 0.053 Uiso 1 1 calc R U . . .
C25 C 0.4938(3) 0.7299(4) 0.35783(18) 0.0548(11) Uani 1 1 d D U . . .
C8 C 0.9526(3) 0.8337(4) 0.22950(17) 0.0422(10) Uani 1 1 d . . . . .
C6 C 0.7733(3) 0.9924(4) 0.31036(16) 0.0431(10) Uani 1 1 d . . . . .
H6A H 0.7202 0.9786 0.2880 0.052 Uiso 1 1 calc R U . . .
H6B H 0.7963 1.0779 0.2995 0.052 Uiso 1 1 calc R U . . .
C12 C 1.0824(3) 0.7027(4) 0.25145(18) 0.0494(11) Uani 1 1 d . . . . .
C29 C 0.7443(3) 0.5386(4) 0.47657(18) 0.0596(12) Uani 1 1 d D U . . .
C24 C 0.7648(3) 0.6523(4) 0.37764(16) 0.0387(9) Uani 1 1 d . . . . .
C16 C 1.1922(3) 0.7487(5) 0.3322(2) 0.0769(16) Uani 1 1 d . . . . .
H16A H 1.2247 0.8061 0.3086 0.115 Uiso 1 1 calc R U . . .
H16B H 1.2294 0.7071 0.3609 0.115 Uiso 1 1 calc R U . . .
H16C H 1.1499 0.8002 0.3507 0.115 Uiso 1 1 calc R U . . .
C1 C 0.8114(3) 0.9511(4) 0.46562(18) 0.0526(11) Uani 1 1 d . . . . .
H1 H 0.8556 0.9194 0.4901 0.063 Uiso 1 1 calc R U . . .
C14 C 1.1481(3) 0.6415(5) 0.2943(2) 0.0582(12) Uani 1 1 d . . . . .
C10 C 1.0277(3) 0.7370(4) 0.15345(18) 0.0543(12) Uani 1 1 d . . . . .
C2 C 0.7399(3) 0.9993(5) 0.4893(2) 0.0665(14) Uani 1 1 d . . . . .
H2 H 0.7357 1.0003 0.5291 0.080 Uiso 1 1 calc R U . . .
C17 C 1.1026(3) 0.5407(5) 0.3323(2) 0.0740(15) Uani 1 1 d . . . . .
H17A H 1.0624 0.5867 0.3550 0.111 Uiso 1 1 calc R U . . .
H17B H 1.1438 0.4962 0.3574 0.111 Uiso 1 1 calc R U . . .
H17C H 1.0730 0.4763 0.3081 0.111 Uiso 1 1 calc R U . . .
C11 C 1.0875(3) 0.6847(5) 0.19241(19) 0.0546(12) Uani 1 1 d . . . . .
H11 H 1.1326 0.6358 0.1788 0.066 Uiso 1 1 calc R U . . .
C9 C 0.9604(3) 0.8117(4) 0.17148(17) 0.0492(11) Uani 1 1 d . . . . .
H9 H 0.9205 0.8469 0.1446 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6834(3) 1.0435(5) 0.3955(2) 0.0609(13) Uani 1 1 d . . . . .
H4 H 0.6397 1.0758 0.3709 0.073 Uiso 1 1 calc R U . . .
O6 O 0.8700(3) 0.4054(5) 0.32418(19) 0.1235(18) Uani 1 1 d . . . . .
C34 C 0.8739(4) 0.8780(6) 0.6347(3) 0.103(2) Uani 1 1 d . . . . .
H34A H 0.8498 0.7903 0.6362 0.155 Uiso 1 1 calc R U . . .
H34B H 0.8291 0.9421 0.6282 0.155 Uiso 1 1 calc R U . . .
H34C H 0.9045 0.8972 0.6706 0.155 Uiso 1 1 calc R U . . .
C15 C 1.2181(4) 0.5645(6) 0.2633(2) 0.0926(19) Uani 1 1 d . . . . .
H15A H 1.1919 0.4993 0.2379 0.139 Uiso 1 1 calc R U . . .
H15B H 1.2552 0.5208 0.2915 0.139 Uiso 1 1 calc R U . . .
H15C H 1.2505 0.6257 0.2414 0.139 Uiso 1 1 calc R U . . .
C26 C 0.4697(7) 0.8140(10) 0.3029(4) 0.068(3) Uani 0.5 1 d D U P A 1
H26A H 0.4990 0.8979 0.3052 0.101 Uiso 0.5 1 calc R U P A 1
H26B H 0.4093 0.8292 0.3004 0.101 Uiso 0.5 1 calc R U P A 1
H26C H 0.4860 0.7667 0.2692 0.101 Uiso 0.5 1 calc R U P A 1
C3 C 0.6752(3) 1.0455(5) 0.4541(2) 0.0738(15) Uani 1 1 d . . . . .
H3 H 0.6258 1.0782 0.4695 0.089 Uiso 1 1 calc R U . . .
C32 C 0.8418(5) 0.5621(12) 0.4933(5) 0.073(3) Uani 0.5 1 d D U P B 1
H32A H 0.8758 0.5222 0.4647 0.110 Uiso 0.5 1 calc R U P B 1
H32B H 0.8558 0.5225 0.5303 0.110 Uiso 0.5 1 calc R U P B 1
H32C H 0.8532 0.6560 0.4952 0.110 Uiso 0.5 1 calc R U P B 1
C31 C 0.7346(8) 0.3900(8) 0.4686(5) 0.080(4) Uani 0.5 1 d D U P B 1
H31A H 0.6753 0.3683 0.4626 0.119 Uiso 0.5 1 calc R U P B 1
H31B H 0.7575 0.3450 0.5024 0.119 Uiso 0.5 1 calc R U P B 1
H31C H 0.7648 0.3622 0.4357 0.119 Uiso 0.5 1 calc R U P B 1
C28 C 0.4698(7) 0.8157(10) 0.4095(4) 0.072(3) Uani 0.5 1 d D U P A 1
H28A H 0.4798 0.7661 0.4446 0.108 Uiso 0.5 1 calc R U P A 1
H28B H 0.4106 0.8395 0.4052 0.108 Uiso 0.5 1 calc R U P A 1
H28C H 0.5039 0.8950 0.4110 0.108 Uiso 0.5 1 calc R U P A 1
C30 C 0.6982(7) 0.5873(12) 0.5290(4) 0.083(4) Uani 0.5 1 d D U P B 1
H30A H 0.7034 0.6823 0.5320 0.125 Uiso 0.5 1 calc R U P B 1
H30B H 0.7232 0.5467 0.5633 0.125 Uiso 0.5 1 calc R U P B 1
H30C H 0.6390 0.5635 0.5248 0.125 Uiso 0.5 1 calc R U P B 1
C27 C 0.4416(6) 0.6043(8) 0.3547(4) 0.066(3) Uani 0.5 1 d D U P A 1
H27A H 0.4463 0.5637 0.3175 0.098 Uiso 0.5 1 calc R U P A 1
H27B H 0.3830 0.6254 0.3603 0.098 Uiso 0.5 1 calc R U P A 1
H27C H 0.4621 0.5438 0.3842 0.098 Uiso 0.5 1 calc R U P A 1
O4 O 0.85347(18) 0.6462(3) 0.38310(12) 0.0471(7) Uani 1 1 d . . . . .
O5 O 0.99298(19) 0.8888(3) 0.43693(12) 0.0581(8) Uani 1 1 d D . . . .
C33 C 1.0431(4) 0.7836(6) 0.4631(2) 0.0830(17) Uani 1 1 d D . . . .
H33A H 1.0081 0.7061 0.4671 0.125 Uiso 1 1 calc R U . . .
H33B H 1.0653 0.8116 0.5004 0.125 Uiso 1 1 calc R U . . .
H33C H 1.0894 0.7626 0.4392 0.125 Uiso 1 1 calc R U . . .
C32A C 0.7798(7) 0.4037(9) 0.4604(5) 0.079(4) Uani 0.5 1 d D U P B 2
H32D H 0.7414 0.3616 0.4326 0.118 Uiso 0.5 1 calc R U P B 2
H32E H 0.7862 0.3490 0.4942 0.118 Uiso 0.5 1 calc R U P B 2
H32F H 0.8343 0.4155 0.4441 0.118 Uiso 0.5 1 calc R U P B 2
C31A C 0.6680(6) 0.5079(12) 0.5151(4) 0.079(3) Uani 0.5 1 d D U P B 2
H31D H 0.6370 0.5885 0.5216 0.119 Uiso 0.5 1 calc R U P B 2
H31E H 0.6892 0.4722 0.5514 0.119 Uiso 0.5 1 calc R U P B 2
H31F H 0.6308 0.4442 0.4959 0.119 Uiso 0.5 1 calc R U P B 2
C30A C 0.8068(8) 0.6221(12) 0.5124(4) 0.098(4) Uani 0.5 1 d D U P B 2
H30D H 0.8558 0.6404 0.4906 0.147 Uiso 0.5 1 calc R U P B 2
H30E H 0.8242 0.5745 0.5469 0.147 Uiso 0.5 1 calc R U P B 2
H30F H 0.7802 0.7043 0.5225 0.147 Uiso 0.5 1 calc R U P B 2
C27A C 0.4582(6) 0.7098(14) 0.2966(4) 0.100(4) Uani 0.5 1 d D U P A 2
H27D H 0.4884 0.7657 0.2710 0.151 Uiso 0.5 1 calc R U P A 2
H27E H 0.3988 0.7327 0.2943 0.151 Uiso 0.5 1 calc R U P A 2
H27F H 0.4649 0.6183 0.2858 0.151 Uiso 0.5 1 calc R U P A 2
C28A C 0.4455(6) 0.6341(11) 0.3967(5) 0.094(4) Uani 0.5 1 d D U P A 2
H28D H 0.4580 0.5438 0.3867 0.141 Uiso 0.5 1 calc R U P A 2
H28E H 0.3853 0.6495 0.3913 0.141 Uiso 0.5 1 calc R U P A 2
H28F H 0.4630 0.6496 0.4364 0.141 Uiso 0.5 1 calc R U P A 2
C26A C 0.4782(8) 0.8702(10) 0.3780(6) 0.122(5) Uani 0.5 1 d D U P A 2
H26D H 0.5043 0.8823 0.4159 0.182 Uiso 0.5 1 calc R U P A 2
H26E H 0.4180 0.8855 0.3790 0.182 Uiso 0.5 1 calc R U P A 2
H26F H 0.5024 0.9321 0.3518 0.182 Uiso 0.5 1 calc R U P A 2
H5 H 1.025(2) 0.959(2) 0.4405(18) 0.182 Uiso 1 1 d D U . . .
H4A H 0.869(3) 0.568(5) 0.3747(18) 0.062(16) Uiso 1 1 d . . . . .


_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 1.886(3) . ?
Cu1 N1 1.978(3) . ?
Cu1 O5 2.007(3) . ?
Cu1 N2 2.010(3) . ?
Cu1 O4 2.432(3) . ?
O1 C13 1.303(4) . ?
N1 C1 1.341(5) . ?
N1 C5 1.348(5) . ?
N2 C18 1.486(4) . ?
N2 C6 1.489(5) . ?
N2 C7 1.506(4) . ?
O7 N4 1.215(5) . ?
O8 N4 1.220(5) . ?
O3 N3 1.226(6) . ?
O2 N3 1.215(6) . ?
C19 C20 1.386(5) . ?
C19 C24 1.408(5) . ?
C19 C18 1.493(5) . ?
O9 C34 1.400(6) . ?
O9 H9A 0.8200 . ?
C21 C20 1.378(5) . ?
C21 C22 1.384(6) . ?
C21 C25 1.535(6) . ?
N3 C10 1.454(5) . ?
C5 C4 1.373(6) . ?
C5 C6 1.496(5) . ?
C20 H20 0.9300 . ?
C13 C8 1.414(6) . ?
C13 C12 1.439(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C22 C23 1.403(6) . ?
C22 H22 0.9300 . ?
N4 O6 1.219(6) . ?
C23 C24 1.385(5) . ?
C23 C29 1.545(6) . ?
C7 C8 1.505(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C25 C27 1.504(8) . ?
C25 C26A 1.509(9) . ?
C25 C27A 1.514(8) . ?
C25 C28 1.539(8) . ?
C25 C28A 1.544(8) . ?
C25 C26 1.560(8) . ?
C8 C9 1.376(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C12 C11 1.388(5) . ?
C12 C14 1.526(6) . ?
C29 C30A 1.509(9) . ?
C29 C31 1.511(8) . ?
C29 C32A 1.519(8) . ?
C29 C30 1.528(8) . ?
C29 C31A 1.562(8) . ?
C29 C32 1.579(8) . ?
C24 O4 1.393(5) . ?
C16 C14 1.532(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C1 C2 1.363(6) . ?
C1 H1 0.9300 . ?
C14 C17 1.541(7) . ?
C14 C15 1.550(6) . ?
C10 C11 1.375(6) . ?
C10 C9 1.378(6) . ?
C2 C3 1.354(7) . ?
C2 H2 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C4 C3 1.372(6) . ?
C4 H4 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C3 H3 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O4 H4A 0.85(5) . ?
O5 C33 1.434(6) . ?
O5 H5 0.865(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 174.62(13) . . ?
O1 Cu1 O5 89.28(12) . . ?
N1 Cu1 O5 90.00(13) . . ?
O1 Cu1 N2 95.01(12) . . ?
N1 Cu1 N2 84.62(13) . . ?
O5 Cu1 N2 167.44(13) . . ?
O1 Cu1 O4 95.41(12) . . ?
N1 Cu1 O4 89.95(12) . . ?
O5 Cu1 O4 102.31(12) . . ?
N2 Cu1 O4 89.06(11) . . ?
C13 O1 Cu1 130.3(2) . . ?
C1 N1 C5 118.5(4) . . ?
C1 N1 Cu1 127.7(3) . . ?
C5 N1 Cu1 113.6(3) . . ?
C18 N2 C6 110.6(3) . . ?
C18 N2 C7 110.5(3) . . ?
C6 N2 C7 108.4(3) . . ?
C18 N2 Cu1 112.4(2) . . ?
C6 N2 Cu1 106.5(2) . . ?
C7 N2 Cu1 108.3(2) . . ?
C20 C19 C24 119.2(3) . . ?
C20 C19 C18 120.4(3) . . ?
C24 C19 C18 120.4(3) . . ?
C34 O9 H9A 109.5 . . ?
C20 C21 C22 117.3(4) . . ?
C20 C21 C25 122.1(4) . . ?
C22 C21 C25 120.5(4) . . ?
O2 N3 O3 122.4(5) . . ?
O2 N3 C10 119.2(5) . . ?
O3 N3 C10 118.4(5) . . ?
N1 C5 C4 120.6(4) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 124.3(4) . . ?
C21 C20 C19 121.6(4) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
O1 C13 C8 121.6(4) . . ?
O1 C13 C12 119.4(4) . . ?
C8 C13 C12 119.0(4) . . ?
N2 C18 C19 113.2(3) . . ?
N2 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C21 C22 C23 124.4(4) . . ?
C21 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
O7 N4 O6 119.2(6) . . ?
O7 N4 O8 118.7(6) . . ?
O6 N4 O8 122.0(5) . . ?
C24 C23 C22 116.1(4) . . ?
C24 C23 C29 124.8(4) . . ?
C22 C23 C29 119.1(4) . . ?
C8 C7 N2 114.8(3) . . ?
C8 C7 H7A 108.6 . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
N2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C26A C25 C27A 110.9(7) . . ?
C27 C25 C21 111.5(5) . . ?
C26A C25 C21 109.8(6) . . ?
C27A C25 C21 111.0(5) . . ?
C27 C25 C28 110.6(6) . . ?
C21 C25 C28 109.4(5) . . ?
C26A C25 C28A 108.0(7) . . ?
C27A C25 C28A 107.2(6) . . ?
C21 C25 C28A 109.9(5) . . ?
C27 C25 C26 107.8(6) . . ?
C21 C25 C26 111.5(5) . . ?
C28 C25 C26 105.9(6) . . ?
C9 C8 C13 121.0(4) . . ?
C9 C8 C7 118.1(4) . . ?
C13 C8 C7 120.4(4) . . ?
N2 C6 C5 111.1(3) . . ?
N2 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C11 C12 C13 117.5(4) . . ?
C11 C12 C14 121.3(4) . . ?
C13 C12 C14 121.1(4) . . ?
C30A C29 C32A 113.3(7) . . ?
C31 C29 C30 111.4(6) . . ?
C30A C29 C23 111.3(5) . . ?
C31 C29 C23 110.3(6) . . ?
C32A C29 C23 109.1(5) . . ?
C30 C29 C23 111.5(5) . . ?
C30A C29 C31A 106.9(6) . . ?
C32A C29 C31A 105.5(6) . . ?
C23 C29 C31A 110.5(5) . . ?
C31 C29 C32 105.6(6) . . ?
C30 C29 C32 104.4(6) . . ?
C23 C29 C32 113.4(5) . . ?
C23 C24 O4 122.8(3) . . ?
C23 C24 C19 121.5(4) . . ?
O4 C24 C19 115.4(3) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C12 C14 C16 111.2(4) . . ?
C12 C14 C17 108.6(4) . . ?
C16 C14 C17 110.1(4) . . ?
C12 C14 C15 111.8(4) . . ?
C16 C14 C15 107.8(4) . . ?
C17 C14 C15 107.3(5) . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 N3 119.6(5) . . ?
C9 C10 N3 119.2(5) . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C11 C12 121.8(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O9 C34 H34A 109.5 . . ?
O9 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O9 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 O4 Cu1 110.1(2) . . ?
C24 O4 H4A 109(3) . . ?
Cu1 O4 H4A 133(3) . . ?
C33 O5 Cu1 124.0(3) . . ?
C33 O5 H5 104.8(17) . . ?
Cu1 O5 H5 120.3(18) . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cu1 O1 C13 -168.6(3) . . . . ?
N2 Cu1 O1 C13 -0.5(3) . . . . ?
O4 Cu1 O1 C13 89.1(3) . . . . ?
C1 N1 C5 C4 0.3(6) . . . . ?
Cu1 N1 C5 C4 174.3(3) . . . . ?
C1 N1 C5 C6 177.2(3) . . . . ?
Cu1 N1 C5 C6 -8.7(4) . . . . ?
C22 C21 C20 C19 -1.5(6) . . . . ?
C25 C21 C20 C19 176.0(4) . . . . ?
C24 C19 C20 C21 1.2(6) . . . . ?
C18 C19 C20 C21 -177.8(3) . . . . ?
Cu1 O1 C13 C8 15.9(6) . . . . ?
Cu1 O1 C13 C12 -164.7(3) . . . . ?
C6 N2 C18 C19 -55.4(4) . . . . ?
C7 N2 C18 C19 -175.4(3) . . . . ?
Cu1 N2 C18 C19 63.5(3) . . . . ?
C20 C19 C18 N2 101.9(4) . . . . ?
C24 C19 C18 N2 -77.1(4) . . . . ?
C20 C21 C22 C23 1.3(6) . . . . ?
C25 C21 C22 C23 -176.3(4) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C21 C22 C23 C29 -178.0(4) . . . . ?
C18 N2 C7 C8 -60.1(4) . . . . ?
C6 N2 C7 C8 178.6(3) . . . . ?
Cu1 N2 C7 C8 63.4(4) . . . . ?
C20 C21 C25 C27 116.3(6) . . . . ?
C22 C21 C25 C27 -66.3(6) . . . . ?
C20 C21 C25 C26A -83.3(7) . . . . ?
C22 C21 C25 C26A 94.2(7) . . . . ?
C20 C21 C25 C27A 39.6(8) . . . . ?
C22 C21 C25 C27A -142.9(7) . . . . ?
C20 C21 C25 C28 -121.0(6) . . . . ?
C22 C21 C25 C28 56.4(6) . . . . ?
C20 C21 C25 C28A 158.1(6) . . . . ?
C22 C21 C25 C28A -24.5(7) . . . . ?
C20 C21 C25 C26 -4.2(7) . . . . ?
C22 C21 C25 C26 173.3(5) . . . . ?
O1 C13 C8 C9 179.1(4) . . . . ?
C12 C13 C8 C9 -0.3(6) . . . . ?
O1 C13 C8 C7 7.7(6) . . . . ?
C12 C13 C8 C7 -171.8(4) . . . . ?
N2 C7 C8 C9 136.0(4) . . . . ?
N2 C7 C8 C13 -52.3(5) . . . . ?
C18 N2 C6 C5 90.2(4) . . . . ?
C7 N2 C6 C5 -148.5(3) . . . . ?
Cu1 N2 C6 C5 -32.2(4) . . . . ?
N1 C5 C6 N2 28.1(5) . . . . ?
C4 C5 C6 N2 -155.1(4) . . . . ?
O1 C13 C12 C11 -178.6(4) . . . . ?
C8 C13 C12 C11 0.9(6) . . . . ?
O1 C13 C12 C14 1.6(6) . . . . ?
C8 C13 C12 C14 -178.9(4) . . . . ?
C24 C23 C29 C30A 62.2(8) . . . . ?
C22 C23 C29 C30A -120.7(7) . . . . ?
C24 C23 C29 C31 -94.3(7) . . . . ?
C22 C23 C29 C31 82.8(7) . . . . ?
C24 C23 C29 C32A -63.5(7) . . . . ?
C22 C23 C29 C32A 113.6(6) . . . . ?
C24 C23 C29 C30 141.5(6) . . . . ?
C22 C23 C29 C30 -41.5(7) . . . . ?
C24 C23 C29 C31A -179.1(6) . . . . ?
C22 C23 C29 C31A -2.1(7) . . . . ?
C24 C23 C29 C32 23.9(7) . . . . ?
C22 C23 C29 C32 -159.0(6) . . . . ?
C22 C23 C24 O4 173.6(4) . . . . ?
C29 C23 C24 O4 -9.3(6) . . . . ?
C22 C23 C24 C19 0.3(6) . . . . ?
C29 C23 C24 C19 177.4(4) . . . . ?
C20 C19 C24 C23 -0.6(6) . . . . ?
C18 C19 C24 C23 178.4(3) . . . . ?
C20 C19 C24 O4 -174.3(3) . . . . ?
C18 C19 C24 O4 4.6(5) . . . . ?
C5 N1 C1 C2 -0.1(6) . . . . ?
Cu1 N1 C1 C2 -173.2(3) . . . . ?
C11 C12 C14 C16 122.1(5) . . . . ?
C13 C12 C14 C16 -58.2(5) . . . . ?
C11 C12 C14 C17 -116.7(5) . . . . ?
C13 C12 C14 C17 63.1(5) . . . . ?
C11 C12 C14 C15 1.5(6) . . . . ?
C13 C12 C14 C15 -178.7(4) . . . . ?
O2 N3 C10 C11 -178.3(5) . . . . ?
O3 N3 C10 C11 2.1(6) . . . . ?
O2 N3 C10 C9 -0.3(7) . . . . ?
O3 N3 C10 C9 -179.9(4) . . . . ?
N1 C1 C2 C3 0.1(8) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
N3 C10 C11 C12 178.9(4) . . . . ?
C13 C12 C11 C10 -1.2(6) . . . . ?
C14 C12 C11 C10 178.6(4) . . . . ?
C13 C8 C9 C10 0.1(6) . . . . ?
C7 C8 C9 C10 171.7(4) . . . . ?
C11 C10 C9 C8 -0.3(7) . . . . ?
N3 C10 C9 C8 -178.3(4) . . . . ?
N1 C5 C4 C3 -0.6(7) . . . . ?
C6 C5 C4 C3 -177.2(4) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
C5 C4 C3 C2 0.6(8) . . . . ?
C23 C24 O4 Cu1 -123.4(3) . . . . ?
C19 C24 O4 Cu1 50.2(4) . . . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.063

