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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_kp38
_database_code_depnum_ccdc_archive 'CCDC 1912163'
loop_
_audit_author_name
_audit_author_address
'Christopher Anson'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H78 Cu4 N4 O14, 2(N O3), C H4 O'
_chemical_formula_sum            'C71 H82 Cu4 N6 O21'
_chemical_formula_weight         1609.58
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6198(7)
_cell_length_b                   21.4213(14)
_cell_length_c                   15.6347(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.833(6)
_cell_angle_gamma                90
_cell_volume                     3544.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23063
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      1.31
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9832
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-Area LANA 1.72.3.0 (STOE, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29165
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         1.616
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'image plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                10173
_reflns_number_total             14517
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.144.0 (STOE, 2018)'
_computing_data_reduction        'X-Area Integrate 1.73.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 3909 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(7)
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         14517
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3
 0.88 with sigma of 0.04
 H3-O20
 1.85 with sigma of 0.04
 O9-H9
 0.88 with sigma of 0.04
 O13-H13
 0.88 with sigma of 0.04
 O14-H14
 0.88 with sigma of 0.04
 O71A-C71A = O71B-C71B
 1.48 with sigma of 0.02
 O20-H71A
 1.9 with sigma of 0.04
 H71E-O19
 2.05 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O71B \\sim C71A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Rigid body (RIGU) restrains
 O18, O19, O20, N6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O71A(0.5) H71A(0.5) C71A(0.5) H71B(0.5) H71C(0.5) H71D(0.5)
 C71B(0.5) H71E(0.5) H71F(0.5) H71G(0.5) O71B(0.5) H71H(0.5)
6.a Ternary CH refined with riding coordinates:
 C9(H9A), C26(H26), C43(H43), C60(H60)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C27(H27A,H27B), C28(H28A,H28B), C44(H44A,
 H44B), C45(H45A,H45B), C61(H61A,H61B), C62(H62A,H62B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C13(H13A), C14(H14A), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C24(H24), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C41(H41), C47(H47),
 C48(H48), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C56(H56), C58(H58),
  C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C42(H42A,H42B,H42C), C59(H59A,H59B,
 H59C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71A(H71B,H71C,H71D),
 C71B(H71E,H71F,H71G)
6.e Idealised tetrahedral OH refined as rotating group:
 O71A(H71A), O71B(H71H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
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 0.57017(6) 0.52629(3) 0.89071(4) 0.03982(17) Uani 1 1 d . . . . .
Cu2 Cu 0.38616(6) 0.53471(4) 0.69880(4) 0.04090(17) Uani 1 1 d . . . . .
Cu3 Cu 0.52041(7) 0.40280(3) 0.69672(5) 0.04145(18) Uani 1 1 d . . . . .
Cu4 Cu 0.69419(6) 0.54322(3) 0.71622(4) 0.04322(19) Uani 1 1 d . . . . .
O1 O 0.8694(4) 0.4706(2) 0.7178(3) 0.0527(11) Uani 1 1 d . . . . .
O2 O 0.6971(4) 0.49211(19) 0.8223(3) 0.0437(10) Uani 1 1 d . . . . .
O3 O 0.4387(4) 0.5526(2) 0.9673(3) 0.0505(11) Uani 1 1 d D . . . .
H3 H 0.429(7) 0.592(2) 0.961(5) 0.076 Uiso 1 1 d DR . . . .
O4 O 0.1375(4) 0.4337(2) 0.5004(3) 0.0546(12) Uani 1 1 d . . . . .
O5 O 0.2821(4) 0.5007(2) 0.6051(3) 0.0485(10) Uani 1 1 d . . . . .
O6 O 0.5067(4) 0.57071(19) 0.7887(3) 0.0422(9) Uani 1 1 d . . . . .
O7 O 0.2282(3) 0.5304(2) 0.7980(3) 0.0499(10) Uani 1 1 d . . . . .
O8 O 0.4005(4) 0.45110(19) 0.7559(3) 0.0421(9) Uani 1 1 d . . . . .
O9 O 0.6495(4) 0.3478(2) 0.6533(3) 0.0561(11) Uani 1 1 d D . . . .
H9 H 0.692(7) 0.357(4) 0.609(4) 0.084 Uiso 1 1 d DR . . . .
O10 O 0.9367(5) 0.6782(2) 0.8778(3) 0.0668(14) Uani 1 1 d . . . . .
O11 O 0.7922(4) 0.6082(2) 0.7752(3) 0.0525(11) Uani 1 1 d . . . . .
O12 O 0.5800(4) 0.4819(2) 0.6532(2) 0.0441(9) Uani 1 1 d . . . . .
O13 O 0.7140(4) 0.6035(2) 0.9368(3) 0.0550(11) Uani 1 1 d D . . . .
H13 H 0.729(8) 0.614(4) 0.884(4) 0.082 Uiso 1 1 d DR . . . .
O14 O 0.3796(4) 0.3849(2) 0.5789(3) 0.0506(11) Uani 1 1 d D . . . .
H14 H 0.346(7) 0.419(3) 0.592(5) 0.076 Uiso 1 1 d DR . . . .
O18 O 0.3982(8) 0.7554(4) 1.0414(5) 0.116(3) Uani 1 1 d . U . . .
O19 O 0.4430(8) 0.6648(5) 1.0880(8) 0.147(3) Uani 1 1 d D U . . .
O20 O 0.3326(8) 0.6699(5) 0.9761(5) 0.141(3) Uani 1 1 d D U . . .
N1 N 0.6045(4) 0.4636(2) 0.9792(3) 0.0405(11) Uani 1 1 d . . . . .
N2 N 0.3635(5) 0.6194(2) 0.6583(3) 0.0441(12) Uani 1 1 d . . . . .
N3 N 0.4803(5) 0.3279(2) 0.7596(3) 0.0449(12) Uani 1 1 d . . . . .
N4 N 0.6980(5) 0.5836(2) 0.6060(3) 0.0473(12) Uani 1 1 d . . . . .
N6 N 0.3918(7) 0.6978(4) 1.0328(5) 0.082(2) Uani 1 1 d . U . . .
C1 C 0.7666(5) 0.4412(3) 0.8365(4) 0.0410(13) Uani 1 1 d . . . . .
C2 C 0.8586(6) 0.4273(3) 0.7796(4) 0.0456(14) Uani 1 1 d . . . . .
C3 C 0.9310(6) 0.3734(3) 0.7901(5) 0.0533(17) Uani 1 1 d . . . . .
H3A H 0.992539 0.364112 0.751250 0.064 Uiso 1 1 calc R . . . .
C4 C 0.9135(6) 0.3335(3) 0.8569(5) 0.0559(17) Uani 1 1 d . . . . .
H4 H 0.962272 0.296345 0.862795 0.067 Uiso 1 1 calc R . . . .
C5 C 0.8283(6) 0.3457(3) 0.9147(4) 0.0510(16) Uani 1 1 d . . . . .
H5 H 0.818714 0.317778 0.960850 0.061 Uiso 1 1 calc R . . . .
C6 C 0.7536(5) 0.4007(3) 0.9056(4) 0.0405(13) Uani 1 1 d . . . . .
C7 C 0.6757(5) 0.4146(3) 0.9740(4) 0.0418(14) Uani 1 1 d . . . . .
H7 H 0.676266 0.385303 1.019557 0.050 Uiso 1 1 calc R . . . .
C8 C 0.9617(6) 0.4622(4) 0.6561(5) 0.0618(19) Uani 1 1 d . . . . .
H8A H 0.944390 0.423101 0.624628 0.093 Uiso 1 1 calc GR . . . .
H8B H 1.046505 0.460410 0.686034 0.093 Uiso 1 1 calc GR . . . .
H8C H 0.956926 0.497214 0.615651 0.093 Uiso 1 1 calc GR . . . .
C9 C 0.5492(5) 0.4771(3) 1.0592(4) 0.0434(13) Uani 1 1 d . . . . .
H9A H 0.533951 0.437154 1.089677 0.052 Uiso 1 1 calc R . . . .
C10 C 0.4234(5) 0.5096(3) 1.0355(4) 0.0504(16) Uani 1 1 d . . . . .
H10A H 0.358008 0.478299 1.017151 0.061 Uiso 1 1 calc R . . . .
H10B H 0.395853 0.532107 1.086019 0.061 Uiso 1 1 calc R . . . .
C11 C 0.6395(5) 0.5183(3) 1.1165(4) 0.0442(14) Uani 1 1 d . . . . .
H11A H 0.653245 0.558147 1.086559 0.053 Uiso 1 1 calc R . . . .
H11B H 0.600257 0.528078 1.170135 0.053 Uiso 1 1 calc R . . . .
C12 C 0.7656(5) 0.4869(3) 1.1385(4) 0.0448(14) Uani 1 1 d . . . . .
C13 C 0.7767(6) 0.4383(3) 1.1961(4) 0.0510(16) Uani 1 1 d . . . . .
H13A H 0.704527 0.425013 1.223206 0.061 Uiso 1 1 calc R . . . .
C14 C 0.8907(6) 0.4083(4) 1.2151(5) 0.0626(18) Uani 1 1 d . . . . .
H14A H 0.896751 0.374742 1.254963 0.075 Uiso 1 1 calc R . . . .
C15 C 0.9950(7) 0.4272(4) 1.1764(5) 0.072(2) Uani 1 1 d . . . . .
H15 H 1.073850 0.407050 1.190042 0.087 Uiso 1 1 calc R . . . .
C16 C 0.9864(6) 0.4748(4) 1.1182(5) 0.070(2) Uani 1 1 d . . . . .
H16 H 1.058767 0.487050 1.090483 0.084 Uiso 1 1 calc R . . . .
C17 C 0.8718(6) 0.5055(4) 1.0993(5) 0.0568(17) Uani 1 1 d . . . . .
H17 H 0.866396 0.539176 1.059578 0.068 Uiso 1 1 calc R . . . .
C18 C 0.2072(5) 0.5318(3) 0.5491(3) 0.0459(13) Uani 1 1 d . . . . .
C19 C 0.1251(6) 0.4972(3) 0.4905(4) 0.0485(15) Uani 1 1 d . . . . .
C20 C 0.0423(6) 0.5258(4) 0.4319(4) 0.0616(18) Uani 1 1 d . . . . .
H20 H -0.013026 0.501639 0.394200 0.074 Uiso 1 1 calc R . . . .
C21 C 0.0391(7) 0.5906(4) 0.4274(5) 0.071(2) Uani 1 1 d . . . . .
H21 H -0.017730 0.610605 0.385928 0.085 Uiso 1 1 calc R . . . .
C22 C 0.1169(7) 0.6257(4) 0.4822(5) 0.0619(19) Uani 1 1 d . . . . .
H22 H 0.113030 0.669916 0.479097 0.074 Uiso 1 1 calc R . . . .
C23 C 0.2028(6) 0.5969(3) 0.5432(4) 0.0514(16) Uani 1 1 d . . . . .
C24 C 0.2833(6) 0.6375(3) 0.5974(4) 0.0488(15) Uani 1 1 d . . . . .
H24 H 0.276311 0.681113 0.587202 0.059 Uiso 1 1 calc R . . . .
C25 C 0.0656(7) 0.3951(4) 0.4403(5) 0.072(2) Uani 1 1 d . . . . .
H25A H 0.095145 0.400918 0.383170 0.108 Uiso 1 1 calc GR . . . .
H25B H -0.023901 0.406657 0.438993 0.108 Uiso 1 1 calc GR . . . .
H25C H 0.075919 0.351317 0.457498 0.108 Uiso 1 1 calc GR . . . .
C26 C 0.4491(6) 0.6635(3) 0.7076(4) 0.0457(14) Uani 1 1 d . . . . .
H26 H 0.530857 0.663475 0.680283 0.055 Uiso 1 1 calc R . . . .
C27 C 0.4747(6) 0.6353(3) 0.7956(4) 0.0486(15) Uani 1 1 d . . . . .
H27A H 0.545114 0.657836 0.827615 0.058 Uiso 1 1 calc R . . . .
H27B H 0.398777 0.639481 0.827855 0.058 Uiso 1 1 calc R . . . .
C28 C 0.4048(6) 0.7311(3) 0.7105(5) 0.0577(18) Uani 1 1 d . . . . .
H28A H 0.390761 0.747750 0.651376 0.069 Uiso 1 1 calc R . . . .
H28B H 0.323839 0.733254 0.737404 0.069 Uiso 1 1 calc R . . . .
C29 C 0.5025(6) 0.7699(3) 0.7611(4) 0.0488(16) Uani 1 1 d . . . . .
C30 C 0.6170(7) 0.7828(3) 0.7269(5) 0.0535(16) Uani 1 1 d . . . . .
H30 H 0.629176 0.770220 0.669920 0.064 Uiso 1 1 calc R . . . .
C31 C 0.7125(6) 0.8134(3) 0.7751(5) 0.0587(17) Uani 1 1 d . . . . .
H31 H 0.791057 0.820568 0.751932 0.070 Uiso 1 1 calc R . . . .
C32 C 0.6948(6) 0.8335(3) 0.8554(5) 0.0587(18) Uani 1 1 d . . . . .
H32 H 0.760118 0.855787 0.887594 0.070 Uiso 1 1 calc R . . . .
C33 C 0.5822(6) 0.8217(3) 0.8908(5) 0.0550(17) Uani 1 1 d . . . . .
H33 H 0.570254 0.835211 0.947431 0.066 Uiso 1 1 calc R . . . .
C34 C 0.4868(6) 0.7900(3) 0.8427(4) 0.0515(16) Uani 1 1 d . . . . .
H34 H 0.409151 0.782053 0.866792 0.062 Uiso 1 1 calc R . . . .
C35 C 0.3231(5) 0.4323(3) 0.8129(4) 0.0395(13) Uani 1 1 d . . . . .
C36 C 0.2321(5) 0.4752(3) 0.8398(4) 0.0447(14) Uani 1 1 d . . . . .
C37 C 0.1548(6) 0.4588(4) 0.9023(4) 0.0547(17) Uani 1 1 d . . . . .
H37 H 0.094942 0.488016 0.920169 0.066 Uiso 1 1 calc R . . . .
C38 C 0.1633(6) 0.4006(4) 0.9391(4) 0.0562(17) Uani 1 1 d . . . . .
H38 H 0.110722 0.390104 0.983183 0.067 Uiso 1 1 calc R . . . .
C39 C 0.2478(6) 0.3575(3) 0.9123(4) 0.0527(16) Uani 1 1 d . . . . .
H39 H 0.251474 0.316886 0.936939 0.063 Uiso 1 1 calc R . . . .
C40 C 0.3283(6) 0.3729(3) 0.8491(4) 0.0451(15) Uani 1 1 d . . . . .
C41 C 0.4075(6) 0.3234(3) 0.8202(4) 0.0468(15) Uani 1 1 d . . . . .
H41 H 0.405032 0.284319 0.848858 0.056 Uiso 1 1 calc R . . . .
C42 C 0.1347(7) 0.5753(4) 0.8175(6) 0.069(2) Uani 1 1 d . . . . .
H42A H 0.139767 0.611777 0.780101 0.104 Uiso 1 1 calc GR . . . .
H42B H 0.149818 0.588301 0.877610 0.104 Uiso 1 1 calc GR . . . .
H42C H 0.050474 0.556559 0.808171 0.104 Uiso 1 1 calc GR . . . .
C43 C 0.5405(6) 0.2701(3) 0.7304(5) 0.0553(17) Uani 1 1 d . . . . .
H43 H 0.554522 0.240061 0.779216 0.066 Uiso 1 1 calc R . . . .
C44 C 0.6669(7) 0.2900(3) 0.6996(5) 0.0611(19) Uani 1 1 d . . . . .
H44A H 0.729890 0.295593 0.749422 0.073 Uiso 1 1 calc R . . . .
H44B H 0.698315 0.257444 0.661866 0.073 Uiso 1 1 calc R . . . .
C45 C 0.4559(6) 0.2403(3) 0.6573(5) 0.0569(17) Uani 1 1 d . . . . .
H45A H 0.448686 0.269188 0.607716 0.068 Uiso 1 1 calc R . . . .
H45B H 0.496151 0.201419 0.638991 0.068 Uiso 1 1 calc R . . . .
C46 C 0.3245(7) 0.2252(3) 0.6826(5) 0.0566(17) Uani 1 1 d . . . . .
C47 C 0.2223(7) 0.2610(3) 0.6507(5) 0.0633(19) Uani 1 1 d . . . . .
H47 H 0.234265 0.293954 0.611496 0.076 Uiso 1 1 calc R . . . .
C48 C 0.1029(8) 0.2487(4) 0.6758(6) 0.079(2) Uani 1 1 d . . . . .
H48 H 0.033113 0.273364 0.653882 0.094 Uiso 1 1 calc R . . . .
C49 C 0.0852(10) 0.2016(5) 0.7315(6) 0.087(3) Uani 1 1 d . . . . .
H49 H 0.002989 0.193416 0.748370 0.104 Uiso 1 1 calc R . . . .
C50 C 0.1850(9) 0.1660(5) 0.7635(6) 0.082(2) Uani 1 1 d . . . . .
H50 H 0.172379 0.133898 0.803846 0.098 Uiso 1 1 calc R . . . .
C51 C 0.3046(8) 0.1766(4) 0.7371(5) 0.073(2) Uani 1 1 d . . . . .
H51 H 0.372898 0.150205 0.756836 0.087 Uiso 1 1 calc R . . . .
C52 C 0.8586(5) 0.6511(3) 0.7380(5) 0.0468(15) Uani 1 1 d . . . . .
C53 C 0.9398(6) 0.6901(3) 0.7930(5) 0.0526(17) Uani 1 1 d . . . . .
C54 C 1.0143(6) 0.7344(3) 0.7585(6) 0.063(2) Uani 1 1 d . . . . .
H54 H 1.070306 0.758588 0.795637 0.075 Uiso 1 1 calc R . . . .
C55 C 1.0093(7) 0.7445(4) 0.6706(6) 0.068(2) Uani 1 1 d . . . . .
H55 H 1.060411 0.775710 0.647687 0.081 Uiso 1 1 calc R . . . .
C56 C 0.9301(6) 0.7089(3) 0.6175(5) 0.0606(18) Uani 1 1 d . . . . .
H56 H 0.925869 0.716026 0.557397 0.073 Uiso 1 1 calc R . . . .
C57 C 0.8544(6) 0.6618(3) 0.6499(4) 0.0500(15) Uani 1 1 d . . . . .
C58 C 0.7713(6) 0.6287(3) 0.5881(5) 0.0528(16) Uani 1 1 d . . . . .
H58 H 0.770544 0.641112 0.529721 0.063 Uiso 1 1 calc R . . . .
C59 C 1.0083(9) 0.7189(5) 0.9355(6) 0.090(3) Uani 1 1 d . . . . .
H59A H 1.098528 0.713505 0.928813 0.135 Uiso 1 1 calc GR . . . .
H59B H 0.991351 0.708955 0.994624 0.135 Uiso 1 1 calc GR . . . .
H59C H 0.984011 0.762298 0.922714 0.135 Uiso 1 1 calc GR . . . .
C60 C 0.6087(6) 0.5541(3) 0.5400(4) 0.0484(15) Uani 1 1 d . . . . .
H60 H 0.523535 0.572925 0.545256 0.058 Uiso 1 1 calc R . . . .
C61 C 0.6020(7) 0.4863(3) 0.5659(4) 0.0506(16) Uani 1 1 d . . . . .
H61A H 0.532868 0.465266 0.530489 0.061 Uiso 1 1 calc R . . . .
H61B H 0.682326 0.465149 0.556009 0.061 Uiso 1 1 calc R . . . .
C62 C 0.6396(6) 0.5624(4) 0.4476(4) 0.0566(17) Uani 1 1 d . . . . .
H62A H 0.646998 0.607504 0.434884 0.068 Uiso 1 1 calc R . . . .
H62B H 0.721938 0.542526 0.439663 0.068 Uiso 1 1 calc R . . . .
C63 C 0.5394(5) 0.5340(3) 0.3863(4) 0.0520(15) Uani 1 1 d . . . . .
C64 C 0.5552(7) 0.4770(4) 0.3476(4) 0.0569(17) Uani 1 1 d . . . . .
H64 H 0.632673 0.455222 0.358991 0.068 Uiso 1 1 calc R . . . .
C65 C 0.4613(7) 0.4510(4) 0.2927(5) 0.0631(19) Uani 1 1 d . . . . .
H65 H 0.474707 0.412010 0.266033 0.076 Uiso 1 1 calc R . . . .
C66 C 0.3499(8) 0.4811(4) 0.2770(5) 0.070(2) Uani 1 1 d . . . . .
H66 H 0.285425 0.463126 0.238996 0.084 Uiso 1 1 calc R . . . .
C67 C 0.3285(6) 0.5377(5) 0.3154(5) 0.074(2) Uani 1 1 d . . . . .
H67 H 0.249630 0.558321 0.304398 0.089 Uiso 1 1 calc R . . . .
C68 C 0.4232(7) 0.5640(4) 0.3703(5) 0.0635(19) Uani 1 1 d . . . . .
H68 H 0.408817 0.602822 0.397195 0.076 Uiso 1 1 calc R . . . .
C69 C 0.7082(9) 0.6609(4) 0.9816(6) 0.075(2) Uani 1 1 d . . . . .
H69A H 0.703049 0.695511 0.940420 0.112 Uiso 1 1 calc GR . . . .
H69B H 0.784258 0.665666 1.021119 0.112 Uiso 1 1 calc GR . . . .
H69C H 0.633314 0.661232 1.014170 0.112 Uiso 1 1 calc GR . . . .
C70 C 0.3917(7) 0.3650(4) 0.4936(5) 0.0629(19) Uani 1 1 d . . . . .
H70A H 0.369548 0.399400 0.453923 0.094 Uiso 1 1 calc GR . . . .
H70B H 0.334916 0.329639 0.480086 0.094 Uiso 1 1 calc GR . . . .
H70C H 0.479168 0.352071 0.487898 0.094 Uiso 1 1 calc GR . . . .
O71A O 0.1552(11) 0.5987(6) 1.0526(8) 0.084(3) Uiso 0.5 1 d D . P A 1
H71A H 0.217792 0.612243 1.028792 0.125 Uiso 0.5 1 calc DGR . P A 1
C71A C 0.154(4) 0.6270(18) 1.1393(19) 0.125(10) Uiso 0.5 1 d D U P A 1
H71B H 0.136509 0.671787 1.133683 0.187 Uiso 0.5 1 calc GR . P A 1
H71C H 0.236037 0.620634 1.171430 0.187 Uiso 0.5 1 calc GR . P A 1
H71D H 0.087674 0.607109 1.170027 0.187 Uiso 0.5 1 calc GR . P A 1
O15 O 0.7869(6) 0.3665(4) 0.5297(5) 0.110(3) Uani 1 1 d . . . . .
O16 O 0.7657(5) 0.3434(3) 0.3945(4) 0.0785(15) Uani 1 1 d . . . . .
O17 O 0.7153(9) 0.2777(4) 0.4909(5) 0.115(3) Uani 1 1 d . . . . .
N5 N 0.7562(5) 0.3279(4) 0.4698(5) 0.0674(18) Uani 1 1 d . . . . .
C71B C 0.187(3) 0.6760(15) 1.157(2) 0.151(11) Uiso 0.5 1 d D . P B 2
H71E H 0.267557 0.686684 1.134483 0.227 Uiso 0.5 1 calc DGR . P B 2
H71F H 0.200859 0.669776 1.219562 0.227 Uiso 0.5 1 calc GR . P B 2
H71G H 0.126586 0.709994 1.145215 0.227 Uiso 0.5 1 calc GR . P B 2
O71B O 0.138(4) 0.6195(18) 1.118(3) 0.204(13) Uiso 0.5 1 d D U P B 2
H71H H 0.062343 0.624963 1.099134 0.306 Uiso 0.5 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.934(4) . ?
Cu1 O3 1.996(4) . ?
Cu1 O6 1.929(4) . ?
Cu1 O13 2.324(5) . ?
Cu1 N1 1.941(5) . ?
Cu2 O5 1.904(4) . ?
Cu2 O6 1.976(4) . ?
Cu2 O7 2.380(4) . ?
Cu2 O8 2.002(4) . ?
Cu2 O12 2.504(4) . ?
Cu2 N2 1.930(5) . ?
Cu3 O8 1.936(4) . ?
Cu3 O9 1.971(5) . ?
Cu3 O12 1.951(4) . ?
Cu3 O14 2.305(4) . ?
Cu3 N3 1.948(5) . ?
Cu4 O1 2.423(4) . ?
Cu4 O2 1.985(4) . ?
Cu4 O6 2.444(4) . ?
Cu4 O11 1.926(4) . ?
Cu4 O12 1.991(4) . ?
Cu4 N4 1.931(5) . ?
O1 C2 1.351(8) . ?
O1 C8 1.444(8) . ?
O2 C1 1.325(7) . ?
O3 H3 0.86(4) . ?
O3 C10 1.429(8) . ?
O4 C19 1.375(8) . ?
O4 C25 1.424(8) . ?
O5 C18 1.314(7) . ?
O6 C27 1.431(8) . ?
O7 C36 1.350(8) . ?
O7 C42 1.434(8) . ?
O8 C35 1.324(7) . ?
O9 H9 0.88(5) . ?
O9 C44 1.438(9) . ?
O10 C53 1.353(9) . ?
O10 C59 1.427(9) . ?
O11 C52 1.321(8) . ?
O12 C61 1.407(7) . ?
O13 H13 0.89(5) . ?
O13 C69 1.420(10) . ?
O14 H14 0.84(5) . ?
O14 C70 1.415(8) . ?
O18 N6 1.242(10) . ?
O19 N6 1.209(11) . ?
O20 N6 1.202(9) . ?
N1 C7 1.299(8) . ?
N1 C9 1.454(8) . ?
N2 C24 1.282(7) . ?
N2 C26 1.481(8) . ?
N3 C41 1.277(8) . ?
N3 C43 1.482(8) . ?
N4 C58 1.287(8) . ?
N4 C60 1.483(8) . ?
C1 C2 1.407(9) . ?
C1 C6 1.402(9) . ?
C2 C3 1.391(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.374(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(9) . ?
C6 C7 1.437(9) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 1.0000 . ?
C9 C10 1.524(8) . ?
C9 C11 1.535(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.512(8) . ?
C12 C13 1.374(9) . ?
C12 C17 1.388(9) . ?
C13 H13A 0.9500 . ?
C13 C14 1.381(9) . ?
C14 H14A 0.9500 . ?
C14 C15 1.367(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(8) . ?
C18 C23 1.399(10) . ?
C19 C20 1.362(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.365(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(9) . ?
C23 C24 1.443(9) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.507(9) . ?
C26 C28 1.525(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.501(9) . ?
C29 C30 1.397(10) . ?
C29 C34 1.369(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.355(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.422(9) . ?
C35 C40 1.391(8) . ?
C36 C37 1.374(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.400(9) . ?
C40 C41 1.450(9) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.524(10) . ?
C43 C45 1.531(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.516(10) . ?
C46 C47 1.387(10) . ?
C46 C51 1.374(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.356(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.366(14) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.434(9) . ?
C52 C57 1.394(9) . ?
C53 C54 1.374(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.363(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.410(9) . ?
C57 C58 1.439(9) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.512(9) . ?
C60 C62 1.518(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.499(8) . ?
C63 C64 1.379(10) . ?
C63 C68 1.395(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.352(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(12) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(10) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O71A H71A 0.8400 . ?
O71A C71A 1.49(2) . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C71A H71D 0.9800 . ?
O15 N5 1.271(8) . ?
O16 N5 1.237(9) . ?
O17 N5 1.216(10) . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C71B H71G 0.9800 . ?
C71B O71B 1.44(3) . ?
O71B H71H 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O3 173.84(19) . . ?
O2 Cu1 O13 88.29(18) . . ?
O2 Cu1 N1 91.98(19) . . ?
O3 Cu1 O13 95.05(18) . . ?
O6 Cu1 O2 86.59(17) . . ?
O6 Cu1 O3 98.28(17) . . ?
O6 Cu1 O13 94.58(17) . . ?
O6 Cu1 N1 164.20(18) . . ?
N1 Cu1 O3 82.31(19) . . ?
N1 Cu1 O13 101.11(18) . . ?
O5 Cu2 O6 174.67(19) . . ?
O5 Cu2 O7 95.25(17) . . ?
O5 Cu2 O8 91.03(18) . . ?
O5 Cu2 O12 92.64(16) . . ?
O5 Cu2 N2 93.39(19) . . ?
O6 Cu2 O7 90.08(16) . . ?
O6 Cu2 O8 90.67(16) . . ?
O6 Cu2 O12 83.08(15) . . ?
O7 Cu2 O12 144.01(14) . . ?
O8 Cu2 O7 72.90(16) . . ?
O8 Cu2 O12 71.91(15) . . ?
N2 Cu2 O6 85.52(19) . . ?
N2 Cu2 O7 100.08(19) . . ?
N2 Cu2 O8 172.0(2) . . ?
N2 Cu2 O12 114.44(18) . . ?
O8 Cu3 O9 171.39(19) . . ?
O8 Cu3 O12 87.04(18) . . ?
O8 Cu3 O14 93.58(16) . . ?
O8 Cu3 N3 91.1(2) . . ?
O9 Cu3 O14 92.79(18) . . ?
O12 Cu3 O9 98.3(2) . . ?
O12 Cu3 O14 94.22(16) . . ?
N3 Cu3 O9 82.5(2) . . ?
N3 Cu3 O12 169.30(19) . . ?
N3 Cu3 O14 96.41(19) . . ?
O1 Cu4 O6 143.56(15) . . ?
O2 Cu4 O1 71.31(16) . . ?
O2 Cu4 O6 72.64(15) . . ?
O2 Cu4 O12 90.87(17) . . ?
O11 Cu4 O1 94.33(18) . . ?
O11 Cu4 O2 91.68(18) . . ?
O11 Cu4 O6 91.86(17) . . ?
O11 Cu4 O12 174.62(19) . . ?
O11 Cu4 N4 93.0(2) . . ?
O12 Cu4 O1 90.97(17) . . ?
O12 Cu4 O6 84.39(15) . . ?
N4 Cu4 O1 102.85(19) . . ?
N4 Cu4 O2 172.8(2) . . ?
N4 Cu4 O6 112.65(19) . . ?
N4 Cu4 O12 84.94(19) . . ?
C2 O1 Cu4 109.7(4) . . ?
C2 O1 C8 119.6(5) . . ?
C8 O1 Cu4 129.6(4) . . ?
Cu1 O2 Cu4 106.90(19) . . ?
C1 O2 Cu1 128.6(4) . . ?
C1 O2 Cu4 124.3(4) . . ?
Cu1 O3 H3 107(5) . . ?
C10 O3 Cu1 113.3(4) . . ?
C10 O3 H3 135(5) . . ?
C19 O4 C25 117.3(5) . . ?
C18 O5 Cu2 126.8(4) . . ?
Cu1 O6 Cu2 123.7(2) . . ?
Cu1 O6 Cu4 91.32(15) . . ?
Cu2 O6 Cu4 94.63(17) . . ?
C27 O6 Cu1 118.9(4) . . ?
C27 O6 Cu2 106.7(3) . . ?
C27 O6 Cu4 118.5(4) . . ?
C36 O7 Cu2 110.8(4) . . ?
C36 O7 C42 118.6(5) . . ?
C42 O7 Cu2 130.7(5) . . ?
Cu3 O8 Cu2 107.04(19) . . ?
C35 O8 Cu2 122.9(4) . . ?
C35 O8 Cu3 129.0(4) . . ?
Cu3 O9 H9 124(6) . . ?
C44 O9 Cu3 113.8(4) . . ?
C44 O9 H9 122(6) . . ?
C53 O10 C59 116.7(6) . . ?
C52 O11 Cu4 125.3(4) . . ?
Cu3 O12 Cu2 89.70(15) . . ?
Cu3 O12 Cu4 127.1(2) . . ?
Cu4 O12 Cu2 92.43(16) . . ?
C61 O12 Cu2 116.9(4) . . ?
C61 O12 Cu3 118.8(4) . . ?
C61 O12 Cu4 107.0(4) . . ?
Cu1 O13 H13 93(6) . . ?
C69 O13 Cu1 135.6(5) . . ?
C69 O13 H13 105(6) . . ?
Cu3 O14 H14 86(6) . . ?
C70 O14 Cu3 134.3(4) . . ?
C70 O14 H14 124(6) . . ?
C7 N1 Cu1 126.1(4) . . ?
C7 N1 C9 119.7(5) . . ?
C9 N1 Cu1 114.2(4) . . ?
C24 N2 Cu2 125.7(5) . . ?
C24 N2 C26 122.3(5) . . ?
C26 N2 Cu2 112.0(4) . . ?
C41 N3 Cu3 127.5(4) . . ?
C41 N3 C43 118.0(6) . . ?
C43 N3 Cu3 114.5(4) . . ?
C58 N4 Cu4 126.1(5) . . ?
C58 N4 C60 122.1(6) . . ?
C60 N4 Cu4 111.8(4) . . ?
O19 N6 O18 119.1(9) . . ?
O20 N6 O18 126.4(10) . . ?
O20 N6 O19 114.4(11) . . ?
O2 C1 C2 118.3(6) . . ?
O2 C1 C6 123.2(5) . . ?
C6 C1 C2 118.4(5) . . ?
O1 C2 C1 114.3(6) . . ?
O1 C2 C3 125.2(6) . . ?
C3 C2 C1 120.5(6) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.8(6) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(6) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 119.9(6) . . ?
C1 C6 C7 123.1(5) . . ?
C5 C6 C7 116.7(6) . . ?
N1 C7 C6 126.1(6) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 C10 107.0(5) . . ?
N1 C9 C11 109.8(5) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 C11 111.8(5) . . ?
C11 C9 H9A 109.4 . . ?
O3 C10 C9 108.8(5) . . ?
O3 C10 H10A 109.9 . . ?
O3 C10 H10B 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C9 C11 H11A 109.2 . . ?
C9 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C9 112.0(5) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 C17 118.7(6) . . ?
C17 C12 C11 120.5(6) . . ?
C12 C13 H13A 119.4 . . ?
C12 C13 C14 121.2(6) . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 C13 119.7(7) . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(7) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 119.9(7) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
O5 C18 C19 118.1(6) . . ?
O5 C18 C23 124.3(5) . . ?
C23 C18 C19 117.6(5) . . ?
O4 C19 C18 113.3(5) . . ?
C20 C19 O4 124.9(6) . . ?
C20 C19 C18 121.8(7) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.7(6) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(7) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(7) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.9(6) . . ?
C18 C23 C24 123.2(5) . . ?
C22 C23 C24 116.9(6) . . ?
N2 C24 C23 125.3(6) . . ?
N2 C24 H24 117.4 . . ?
C23 C24 H24 117.4 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26 107.1 . . ?
N2 C26 C27 106.0(5) . . ?
N2 C26 C28 116.4(5) . . ?
C27 C26 H26 107.1 . . ?
C27 C26 C28 112.8(6) . . ?
C28 C26 H26 107.1 . . ?
O6 C27 C26 110.1(5) . . ?
O6 C27 H27A 109.6 . . ?
O6 C27 H27B 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C26 C28 H28A 109.7 . . ?
C26 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 C26 109.9(5) . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C30 C29 C28 119.5(6) . . ?
C34 C29 C28 122.1(7) . . ?
C34 C29 C30 118.2(6) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(7) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(7) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(6) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(7) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 121.2(7) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
O8 C35 C36 118.6(5) . . ?
O8 C35 C40 123.1(6) . . ?
C40 C35 C36 118.4(6) . . ?
O7 C36 C35 114.6(5) . . ?
O7 C36 C37 124.9(6) . . ?
C37 C36 C35 120.5(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(7) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(6) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(6) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.9(6) . . ?
C35 C40 C41 123.2(6) . . ?
C39 C40 C41 116.8(6) . . ?
N3 C41 C40 125.4(6) . . ?
N3 C41 H41 117.3 . . ?
C40 C41 H41 117.3 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43 110.0 . . ?
N3 C43 C44 106.1(6) . . ?
N3 C43 C45 109.7(5) . . ?
C44 C43 H43 110.0 . . ?
C44 C43 C45 111.0(6) . . ?
C45 C43 H43 110.0 . . ?
O9 C44 C43 108.7(5) . . ?
O9 C44 H44A 109.9 . . ?
O9 C44 H44B 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C43 C45 H45A 109.0 . . ?
C43 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C43 112.9(6) . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C47 C46 C45 119.8(7) . . ?
C51 C46 C45 121.1(7) . . ?
C51 C46 C47 119.1(7) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.1(8) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(9) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(9) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.1(9) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 C50 120.1(8) . . ?
C46 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
O11 C52 C53 117.2(6) . . ?
O11 C52 C57 125.2(5) . . ?
C57 C52 C53 117.6(6) . . ?
O10 C53 C52 114.5(6) . . ?
O10 C53 C54 125.2(6) . . ?
C54 C53 C52 120.3(7) . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.4(7) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 119.0(7) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.6(7) . . ?
C57 C56 H56 119.2 . . ?
C52 C57 C56 120.1(6) . . ?
C52 C57 C58 123.3(6) . . ?
C56 C57 C58 116.6(6) . . ?
N4 C58 C57 124.9(6) . . ?
N4 C58 H58 117.6 . . ?
C57 C58 H58 117.6 . . ?
O10 C59 H59A 109.5 . . ?
O10 C59 H59B 109.5 . . ?
O10 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N4 C60 H60 107.5 . . ?
N4 C60 C61 105.3(5) . . ?
N4 C60 C62 115.8(5) . . ?
C61 C60 H60 107.5 . . ?
C61 C60 C62 112.8(6) . . ?
C62 C60 H60 107.5 . . ?
O12 C61 C60 109.9(5) . . ?
O12 C61 H61A 109.7 . . ?
O12 C61 H61B 109.7 . . ?
C60 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C60 C62 H62A 109.4 . . ?
C60 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 C60 111.2(5) . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C64 C63 C62 122.3(6) . . ?
C64 C63 C68 117.8(6) . . ?
C68 C63 C62 119.8(7) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 C63 121.6(7) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(8) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 120.9(7) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.3 . . ?
C66 C67 C68 119.3(8) . . ?
C68 C67 H67 120.3 . . ?
C63 C68 H68 119.7 . . ?
C67 C68 C63 120.6(8) . . ?
C67 C68 H68 119.7 . . ?
O13 C69 H69A 109.5 . . ?
O13 C69 H69B 109.5 . . ?
O13 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O14 C70 H70A 109.5 . . ?
O14 C70 H70B 109.5 . . ?
O14 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71A O71A H71A 109.5 . . ?
O71A C71A H71B 109.5 . . ?
O71A C71A H71C 109.5 . . ?
O71A C71A H71D 109.5 . . ?
H71B C71A H71C 109.5 . . ?
H71B C71A H71D 109.5 . . ?
H71C C71A H71D 109.5 . . ?
O16 N5 O15 119.4(8) . . ?
O17 N5 O15 116.9(8) . . ?
O17 N5 O16 123.8(7) . . ?
H71E C71B H71F 109.5 . . ?
H71E C71B H71G 109.5 . . ?
H71F C71B H71G 109.5 . . ?
O71B C71B H71E 109.5 . . ?
O71B C71B H71F 109.5 . . ?
O71B C71B H71G 109.5 . . ?
C71B O71B H71H 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O20 0.86(4) 1.98(4) 2.763(12) 151(7) . yes
O9 H9 O15 0.88(5) 1.68(5) 2.549(8) 172(9) . yes
O13 H13 O11 0.89(5) 1.88(6) 2.727(7) 159(8) . yes
O14 H14 O5 0.84(5) 1.89(5) 2.732(6) 171(9) . yes
O71A H71A O20 0.84 1.97 2.773(15) 160.9 . yes

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kp78
_database_code_depnum_ccdc_archive 'CCDC 1912164'
loop_
_audit_author_name
_audit_author_address
'Christopher Anson'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C69.7 H76.8 Cu4 N4 O14, 2(N1 O3), C H4 O'
_chemical_formula_sum            'C70.70 H80.80 Cu4 N6 O21'
_chemical_formula_weight         1604.77
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.583
_cell_length_b                   21.529
_cell_length_c                   15.571
_cell_angle_alpha                90
_cell_angle_beta                 94.70
_cell_angle_gamma                90
_cell_volume                     3536.0
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23210
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      1.31
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.7968
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28025
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.350
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_min         1.899
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71359
_diffrn_source                   ?
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                10887
_reflns_number_total             14367
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.003(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         14367
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O14-H14
 0.88 with sigma of 0.04
 O3-H3
 0.88 with sigma of 0.04
 O9-H9
 0.88 with sigma of 0.04
 O13-H13
 0.88 with sigma of 0.04
 C71-O71A = C71-O71B
 1.48 with sigma of 0.02
 O19A-N6A \\sim N6A-O20A
 with sigma of 0.02
 O18B-N6B \\sim O18A-N6A \\sim O19B-N6B \\sim O20B-N6B \\sim O19A-N6A \\sim
O20A-N6A
 with sigma of 0.02
 O18A-O19A \\sim O19A-O20A \\sim O20A-O18A
 with sigma of 0.02
 O18B-O19B \\sim O19B-O20B \\sim O20B-O18B
 with sigma of 0.02
3. Restrained planarity
 O18A, O19A, O20A, N6A
 with sigma of 0.1
 O18B, O19B, O20B, N6B, N6B, N6B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O18A \\sim O18B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
N6A \\sim N6B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O18A, O19A, O20A, N6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H13(0.7) C69A(0.7) H69A(0.7) H69B(0.7) H69C(0.7) O18A(0.7)
 O18B(0.3) O19A(0.7) O19B(0.3) O20A(0.7) O20B(0.3) N6A(0.7) N6B(0.3) O71A(0.5)
 H71A(0.5) O71B(0.5) H71B(0.5) H71C(0.5) H71D(0.5) H71E(0.5) H71F(0.5)
 H71G(0.5) H71H(0.5)
7.a Ternary CH refined with riding coordinates:
 C9(H9A), C26(H26), C43(H43), C60(H60)
7.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C27(H27A,H27B), C28(H28A,H28B), C44(H44A,
 H44B), C45(H45A,H45B), C61(H61A,H61B), C62(H62A,H62B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C13(H13A), C14(H14A), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C24(H24), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C41(H41), C47(H47),
 C48(H48), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C56(H56), C58(H58),
  C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
7.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C42(H42A,H42B,H42C), C59(H59A,H59B,
 H59C), C69A(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71C,H71D,H71E),
 C71(H71F,H71G,H71H)
7.e Idealised tetrahedral OH refined as rotating group:
 O71A(H71A), O71B(H71B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43296(7) 0.47424(3) 0.10867(5) 0.03913(19) Uani 1 1 d . . . . .
Cu2 Cu 0.61787(8) 0.46549(3) 0.30127(5) 0.03916(18) Uani 1 1 d . . . . .
Cu3 Cu 0.48222(8) 0.59633(3) 0.30418(5) 0.03975(19) Uani 1 1 d . . . . .
Cu4 Cu 0.30886(8) 0.45662(3) 0.28362(5) 0.04140(19) Uani 1 1 d . . . . .
O1 O 0.1326(5) 0.5286(2) 0.2841(3) 0.0505(12) Uani 1 1 d . . . . .
O2 O 0.3055(4) 0.5078(2) 0.1775(3) 0.0427(10) Uani 1 1 d . . . . .
O3 O 0.5665(5) 0.4484(2) 0.0318(3) 0.0516(12) Uani 1 1 d D . . . .
H3 H 0.589(10) 0.413(3) 0.032(7) 0.077 Uiso 1 1 d DR . . . .
O4 O 0.8657(5) 0.5652(2) 0.5018(3) 0.0554(13) Uani 1 1 d . . . . .
O5 O 0.7217(5) 0.4992(2) 0.3962(3) 0.0461(11) Uani 1 1 d . . . . .
O6 O 0.4976(5) 0.4297(2) 0.2112(3) 0.0402(10) Uani 1 1 d . . . . .
O7 O 0.7772(4) 0.4699(2) 0.2015(3) 0.0491(11) Uani 1 1 d . . . . .
O8 O 0.6042(5) 0.5489(2) 0.2455(3) 0.0408(10) Uani 1 1 d . . . . .
O9 O 0.3520(5) 0.6505(2) 0.3479(4) 0.0564(13) Uani 1 1 d D . . . .
H9 H 0.306(9) 0.644(5) 0.387(5) 0.085 Uiso 1 1 d DR . . . .
O10 O 0.0697(7) 0.3220(3) 0.1192(4) 0.0774(18) Uani 1 1 d . . . . .
O11 O 0.2120(5) 0.3918(2) 0.2242(3) 0.0515(12) Uani 1 1 d . . . . .
O12 O 0.4232(5) 0.5172(2) 0.3464(3) 0.0420(10) Uani 1 1 d . . . . .
O13 O 0.2923(6) 0.3977(2) 0.0610(3) 0.0561(13) Uani 1 1 d D . . . .
H13 H 0.260(14) 0.384(7) 0.106(7) 0.084 Uiso 0.7 1 d DR . P . .
O14 O 0.6232(5) 0.6145(2) 0.4219(3) 0.0479(11) Uani 1 1 d D . . . .
H14 H 0.659(9) 0.580(3) 0.411(6) 0.072 Uiso 1 1 d DR . . . .
N1 N 0.3969(5) 0.5364(3) 0.0197(3) 0.0408(12) Uani 1 1 d . . . . .
N2 N 0.6400(6) 0.3810(2) 0.3407(4) 0.0425(12) Uani 1 1 d . . . . .
N3 N 0.5208(6) 0.6713(2) 0.2419(4) 0.0438(13) Uani 1 1 d . . . . .
N4 N 0.3035(6) 0.4161(2) 0.3946(4) 0.0436(13) Uani 1 1 d . . . . .
C1 C 0.2349(6) 0.5583(3) 0.1639(4) 0.0406(14) Uani 1 1 d . . . . .
C2 C 0.1428(7) 0.5720(3) 0.2218(5) 0.0448(15) Uani 1 1 d . . . . .
C3 C 0.0695(7) 0.6250(4) 0.2110(5) 0.0523(18) Uani 1 1 d . . . . .
H3A H 0.007178 0.633522 0.249947 0.063 Uiso 1 1 calc R . . . .
C4 C 0.0856(8) 0.6655(3) 0.1443(6) 0.0559(19) Uani 1 1 d . . . . .
H4 H 0.036180 0.702301 0.138959 0.067 Uiso 1 1 calc R . . . .
C5 C 0.1718(7) 0.6534(3) 0.0856(5) 0.0516(17) Uani 1 1 d . . . . .
H5 H 0.180727 0.681261 0.039155 0.062 Uiso 1 1 calc R . . . .
C6 C 0.2479(6) 0.5990(3) 0.0946(4) 0.0432(14) Uani 1 1 d . . . . .
C7 C 0.3256(6) 0.5847(3) 0.0256(4) 0.0419(14) Uani 1 1 d . . . . .
H7 H 0.324289 0.613721 -0.020440 0.050 Uiso 1 1 calc R . . . .
C8 C 0.0401(8) 0.5374(4) 0.3443(5) 0.061(2) Uani 1 1 d . . . . .
H8A H 0.045694 0.503389 0.386347 0.091 Uiso 1 1 calc GR . . . .
H8B H -0.044607 0.537815 0.313828 0.091 Uiso 1 1 calc GR . . . .
H8C H 0.055604 0.577007 0.374346 0.091 Uiso 1 1 calc GR . . . .
C9 C 0.4519(6) 0.5233(3) -0.0610(4) 0.0416(14) Uani 1 1 d . . . . .
H9A H 0.466649 0.563070 -0.091708 0.050 Uiso 1 1 calc R . . . .
C10 C 0.5791(7) 0.4909(4) -0.0374(5) 0.0516(17) Uani 1 1 d . . . . .
H10A H 0.606040 0.468245 -0.088147 0.062 Uiso 1 1 calc R . . . .
H10B H 0.644669 0.522277 -0.020080 0.062 Uiso 1 1 calc R . . . .
C11 C 0.3612(6) 0.4823(3) -0.1174(4) 0.0434(14) Uani 1 1 d . . . . .
H11A H 0.399717 0.472686 -0.171639 0.052 Uiso 1 1 calc R . . . .
H11B H 0.348509 0.442628 -0.087107 0.052 Uiso 1 1 calc R . . . .
C12 C 0.2351(7) 0.5128(3) -0.1382(4) 0.0426(14) Uani 1 1 d . . . . .
C13 C 0.1275(8) 0.4931(4) -0.1008(5) 0.0558(18) Uani 1 1 d . . . . .
H13A H 0.133116 0.458853 -0.062245 0.067 Uiso 1 1 calc R . . . .
C14 C 0.0112(8) 0.5227(5) -0.1189(6) 0.068(2) Uani 1 1 d . . . . .
H14A H -0.061567 0.509164 -0.092183 0.082 Uiso 1 1 calc R . . . .
C15 C 0.0028(9) 0.5717(5) -0.1756(6) 0.073(2) Uani 1 1 d . . . . .
H15 H -0.076566 0.591553 -0.188908 0.087 Uiso 1 1 calc R . . . .
C16 C 0.1078(8) 0.5922(4) -0.2131(5) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.101523 0.626435 -0.251688 0.074 Uiso 1 1 calc R . . . .
C17 C 0.2228(7) 0.5628(3) -0.1947(5) 0.0491(16) Uani 1 1 d . . . . .
H17 H 0.295057 0.577019 -0.221322 0.059 Uiso 1 1 calc R . . . .
C18 C 0.7948(6) 0.4678(3) 0.4519(4) 0.0451(14) Uani 1 1 d . . . . .
C19 C 0.8772(7) 0.5020(4) 0.5119(5) 0.0491(16) Uani 1 1 d . . . . .
C20 C 0.9587(7) 0.4730(4) 0.5712(5) 0.0604(19) Uani 1 1 d . . . . .
H20 H 1.013448 0.496955 0.609665 0.072 Uiso 1 1 calc R . . . .
C21 C 0.9620(9) 0.4087(4) 0.5758(6) 0.071(2) Uani 1 1 d . . . . .
H21 H 1.018773 0.388726 0.617376 0.085 Uiso 1 1 calc R . . . .
C22 C 0.8838(8) 0.3740(4) 0.5206(5) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.885264 0.329980 0.524813 0.075 Uiso 1 1 calc R . . . .
C23 C 0.8006(7) 0.4033(3) 0.4572(5) 0.0484(16) Uani 1 1 d . . . . .
C24 C 0.7208(7) 0.3632(3) 0.4030(4) 0.0467(16) Uani 1 1 d . . . . .
H24 H 0.727708 0.319820 0.413536 0.056 Uiso 1 1 calc R . . . .
C25 C 0.9362(9) 0.6034(4) 0.5626(6) 0.070(2) Uani 1 1 d . . . . .
H25A H 0.926247 0.647029 0.545356 0.105 Uiso 1 1 calc GR . . . .
H25B H 1.026046 0.591946 0.564779 0.105 Uiso 1 1 calc GR . . . .
H25C H 0.905134 0.597628 0.619634 0.105 Uiso 1 1 calc GR . . . .
C26 C 0.5543(7) 0.3376(3) 0.2914(5) 0.0460(16) Uani 1 1 d . . . . .
H26 H 0.471721 0.337419 0.318429 0.055 Uiso 1 1 calc R . . . .
C27 C 0.5310(7) 0.3660(3) 0.2020(4) 0.0467(16) Uani 1 1 d . . . . .
H27A H 0.608485 0.362617 0.170691 0.056 Uiso 1 1 calc R . . . .
H27B H 0.461571 0.343606 0.168573 0.056 Uiso 1 1 calc R . . . .
C28 C 0.5997(8) 0.2708(3) 0.2874(5) 0.0548(18) Uani 1 1 d . . . . .
H28A H 0.679220 0.269179 0.258089 0.066 Uiso 1 1 calc R . . . .
H28B H 0.617546 0.254379 0.346531 0.066 Uiso 1 1 calc R . . . .
C29 C 0.5010(7) 0.2318(3) 0.2395(5) 0.0479(17) Uani 1 1 d . . . . .
C30 C 0.3876(8) 0.2184(3) 0.2729(5) 0.0536(18) Uani 1 1 d . . . . .
H30 H 0.375296 0.231101 0.330075 0.064 Uiso 1 1 calc R . . . .
C31 C 0.2917(8) 0.1873(4) 0.2263(6) 0.0584(19) Uani 1 1 d . . . . .
H31 H 0.213979 0.179608 0.250868 0.070 Uiso 1 1 calc R . . . .
C32 C 0.3079(8) 0.1673(3) 0.1436(6) 0.060(2) Uani 1 1 d . . . . .
H32 H 0.241979 0.145710 0.110970 0.072 Uiso 1 1 calc R . . . .
C33 C 0.4220(8) 0.1791(3) 0.1092(5) 0.0568(19) Uani 1 1 d . . . . .
H33 H 0.434758 0.165031 0.052686 0.068 Uiso 1 1 calc R . . . .
C34 C 0.5169(8) 0.2110(3) 0.1556(5) 0.0529(18) Uani 1 1 d . . . . .
H34 H 0.594314 0.219000 0.130705 0.063 Uiso 1 1 calc R . . . .
C35 C 0.6807(7) 0.5672(3) 0.1865(4) 0.0409(14) Uani 1 1 d . . . . .
C36 C 0.7724(6) 0.5257(3) 0.1596(4) 0.0425(14) Uani 1 1 d . . . . .
C37 C 0.8487(7) 0.5412(4) 0.0962(5) 0.0550(18) Uani 1 1 d . . . . .
H37 H 0.908052 0.511968 0.077690 0.066 Uiso 1 1 calc R . . . .
C38 C 0.8390(7) 0.6000(4) 0.0588(5) 0.0576(19) Uani 1 1 d . . . . .
H38 H 0.891563 0.610801 0.014516 0.069 Uiso 1 1 calc R . . . .
C39 C 0.7538(7) 0.6424(4) 0.0857(5) 0.0514(17) Uani 1 1 d . . . . .
H39 H 0.748378 0.682500 0.060284 0.062 Uiso 1 1 calc R . . . .
C40 C 0.6737(7) 0.6267(3) 0.1511(4) 0.0426(15) Uani 1 1 d . . . . .
C41 C 0.5946(7) 0.6755(3) 0.1796(4) 0.0455(16) Uani 1 1 d . . . . .
H41 H 0.596439 0.714132 0.150402 0.055 Uiso 1 1 calc R . . . .
C42 C 0.8703(8) 0.4257(4) 0.1818(7) 0.064(2) Uani 1 1 d . . . . .
H42A H 0.867504 0.390126 0.220886 0.097 Uiso 1 1 calc GR . . . .
H42B H 0.954442 0.444901 0.188858 0.097 Uiso 1 1 calc GR . . . .
H42C H 0.853056 0.411599 0.122176 0.097 Uiso 1 1 calc GR . . . .
C43 C 0.4599(8) 0.7280(3) 0.2714(5) 0.0536(18) Uani 1 1 d . . . . .
H43 H 0.445569 0.757626 0.222130 0.064 Uiso 1 1 calc R . . . .
C44 C 0.3332(8) 0.7084(3) 0.3014(6) 0.0553(18) Uani 1 1 d . . . . .
H44A H 0.301111 0.740631 0.339352 0.066 Uiso 1 1 calc R . . . .
H44B H 0.270540 0.702747 0.251211 0.066 Uiso 1 1 calc R . . . .
C45 C 0.5464(8) 0.7583(3) 0.3429(5) 0.0562(19) Uani 1 1 d . . . . .
H45A H 0.505543 0.796820 0.361500 0.067 Uiso 1 1 calc R . . . .
H45B H 0.554870 0.729800 0.393015 0.067 Uiso 1 1 calc R . . . .
C46 C 0.6769(8) 0.7740(3) 0.3175(5) 0.059(2) Uani 1 1 d . . . . .
C47 C 0.6954(11) 0.8218(4) 0.2619(6) 0.078(3) Uani 1 1 d . . . . .
H47 H 0.626097 0.847160 0.241019 0.094 Uiso 1 1 calc R . . . .
C48 C 0.8167(13) 0.8333(5) 0.2362(7) 0.088(3) Uani 1 1 d . . . . .
H48 H 0.829551 0.866600 0.197785 0.106 Uiso 1 1 calc R . . . .
C49 C 0.9175(12) 0.7969(6) 0.2659(8) 0.089(3) Uani 1 1 d . . . . .
H49 H 0.999327 0.803955 0.246931 0.107 Uiso 1 1 calc R . . . .
C50 C 0.8988(10) 0.7514(5) 0.3220(8) 0.081(3) Uani 1 1 d . . . . .
H50 H 0.968851 0.727076 0.344378 0.097 Uiso 1 1 calc R . . . .
C51 C 0.7809(9) 0.7391(4) 0.3478(6) 0.065(2) Uani 1 1 d . . . . .
H51 H 0.770233 0.706135 0.387072 0.078 Uiso 1 1 calc R . . . .
C52 C 0.1459(7) 0.3491(3) 0.2595(5) 0.0457(16) Uani 1 1 d . . . . .
C53 C 0.0648(8) 0.3103(3) 0.2052(6) 0.057(2) Uani 1 1 d . . . . .
C54 C -0.0109(8) 0.2661(4) 0.2376(7) 0.065(2) Uani 1 1 d . . . . .
H54 H -0.065407 0.241932 0.199298 0.079 Uiso 1 1 calc R . . . .
C55 C -0.0093(8) 0.2560(4) 0.3255(7) 0.070(2) Uani 1 1 d . . . . .
H55 H -0.062390 0.225344 0.347685 0.085 Uiso 1 1 calc R . . . .
C56 C 0.0709(8) 0.2912(4) 0.3805(6) 0.063(2) Uani 1 1 d . . . . .
H56 H 0.074436 0.283933 0.440802 0.075 Uiso 1 1 calc R . . . .
C57 C 0.1480(7) 0.3382(3) 0.3480(5) 0.0489(16) Uani 1 1 d . . . . .
C58 C 0.2292(7) 0.3717(3) 0.4109(5) 0.0496(16) Uani 1 1 d . . . . .
H58 H 0.227238 0.359641 0.469504 0.060 Uiso 1 1 calc R . . . .
C59 C -0.0015(14) 0.2820(5) 0.0604(9) 0.109(4) Uani 1 1 d . . . . .
H59A H 0.006849 0.296019 0.001266 0.163 Uiso 1 1 calc GR . . . .
H59B H -0.090937 0.282947 0.072299 0.163 Uiso 1 1 calc GR . . . .
H59C H 0.030812 0.239426 0.067229 0.163 Uiso 1 1 calc GR . . . .
C60 C 0.3922(7) 0.4453(3) 0.4613(4) 0.0464(15) Uani 1 1 d . . . . .
H60 H 0.477516 0.426369 0.456328 0.056 Uiso 1 1 calc R . . . .
C61 C 0.4006(8) 0.5127(3) 0.4348(4) 0.0491(17) Uani 1 1 d . . . . .
H61A H 0.320390 0.534237 0.444836 0.059 Uiso 1 1 calc R . . . .
H61B H 0.470224 0.533349 0.470399 0.059 Uiso 1 1 calc R . . . .
C62 C 0.3605(8) 0.4371(4) 0.5535(5) 0.0563(18) Uani 1 1 d . . . . .
H62A H 0.277419 0.456518 0.561129 0.068 Uiso 1 1 calc R . . . .
H62B H 0.353922 0.392237 0.566423 0.068 Uiso 1 1 calc R . . . .
C63 C 0.4597(7) 0.4659(3) 0.6149(4) 0.0508(16) Uani 1 1 d . . . . .
C64 C 0.5759(9) 0.4362(4) 0.6324(6) 0.067(2) Uani 1 1 d . . . . .
H64 H 0.590525 0.396996 0.606999 0.080 Uiso 1 1 calc R . . . .
C65 C 0.6698(8) 0.4635(5) 0.6865(6) 0.073(2) Uani 1 1 d . . . . .
H65 H 0.748886 0.443134 0.698465 0.088 Uiso 1 1 calc R . . . .
C66 C 0.6481(10) 0.5205(5) 0.7230(6) 0.070(2) Uani 1 1 d . . . . .
H66 H 0.712401 0.539056 0.760791 0.084 Uiso 1 1 calc R . . . .
C67 C 0.5359(9) 0.5505(5) 0.7057(5) 0.063(2) Uani 1 1 d . . . . .
H67 H 0.522055 0.589941 0.730642 0.076 Uiso 1 1 calc R . . . .
C68 C 0.4419(8) 0.5230(4) 0.6515(5) 0.0586(19) Uani 1 1 d . . . . .
H68 H 0.363545 0.543960 0.639267 0.070 Uiso 1 1 calc R . . . .
C69A C 0.2933(15) 0.3394(6) 0.0194(9) 0.072(4) Uani 0.7 1 d . . P A 1
H69A H 0.212114 0.332829 -0.014335 0.107 Uiso 0.7 1 calc GR . P A 1
H69B H 0.306422 0.306448 0.062685 0.107 Uiso 0.7 1 calc GR . P A 1
H69C H 0.362188 0.338344 -0.019012 0.107 Uiso 0.7 1 calc GR . P A 1
C70 C 0.6092(9) 0.6351(4) 0.5073(5) 0.061(2) Uani 1 1 d . . . . .
H70A H 0.523220 0.651155 0.511014 0.091 Uiso 1 1 calc GR . . . .
H70B H 0.670902 0.668020 0.522550 0.091 Uiso 1 1 calc GR . . . .
H70C H 0.623897 0.600185 0.547367 0.091 Uiso 1 1 calc GR . . . .
O18A O 0.6186(15) 0.2482(6) -0.0438(11) 0.112(6) Uiso 0.7 1 d D U P B 1
O18B O 0.5800(19) 0.2433(7) -0.0433(12) 0.044(5) Uiso 0.3 1 d D U P C 2
O19A O 0.5595(16) 0.3356(7) -0.0918(10) 0.138(5) Uiso 0.7 1 d D U P B 1
O19B O 0.4311(18) 0.3081(9) -0.0342(15) 0.079(6) Uiso 0.3 1 d D . P C 2
O20A O 0.6656(13) 0.3336(6) 0.0231(9) 0.109(4) Uiso 0.7 1 d D U P B 1
O20B O 0.621(2) 0.3436(10) -0.0196(19) 0.094(8) Uiso 0.3 1 d D . P C 2
N6A N 0.6099(13) 0.3014(6) -0.0336(8) 0.084(4) Uiso 0.7 1 d D U P B 1
N6B N 0.547(2) 0.2982(8) -0.0320(12) 0.070(7) Uiso 0.3 1 d D U P C 2
O71A O 0.842(2) 0.3982(11) -0.0501(14) 0.127(7) Uiso 0.5 1 d D . P D 1
H71A H 0.774221 0.386983 -0.030373 0.191 Uiso 0.5 1 calc GR . P D 1
O71B O 0.823(3) 0.3108(12) -0.135(2) 0.164(9) Uiso 0.5 1 d D . P D 2
H71B H 0.751838 0.304620 -0.115985 0.246 Uiso 0.5 1 calc GR . P D 2
C71 C 0.848(2) 0.3735(9) -0.1349(15) 0.182(10) Uani 1 1 d D . . . .
H71C H 0.919599 0.392102 -0.161607 0.273 Uiso 0.5 1 calc GR . P D 1
H71D H 0.769016 0.383024 -0.169672 0.273 Uiso 0.5 1 calc GR . P D 1
H71E H 0.859333 0.328336 -0.131445 0.273 Uiso 0.5 1 calc GR . P D 1
H71F H 0.894083 0.384058 -0.184947 0.273 Uiso 0.5 1 calc GR . P D 2
H71G H 0.899836 0.384246 -0.081926 0.273 Uiso 0.5 1 calc GR . P D 2
H71H H 0.768196 0.396747 -0.137336 0.273 Uiso 0.5 1 calc GR . P D 2
O15 O 0.2194(8) 0.6316(4) 0.4752(5) 0.105(3) Uani 1 1 d . . . . .
O16 O 0.2341(6) 0.6578(3) 0.6096(5) 0.0771(17) Uani 1 1 d . . . . .
O17 O 0.2817(11) 0.7220(3) 0.5108(5) 0.112(3) Uani 1 1 d . . . . .
N5 N 0.2441(7) 0.6718(4) 0.5328(5) 0.0663(19) Uani 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 O2 1.931(5) . ?
Cu1 O3 2.004(5) . ?
Cu1 O6 1.938(4) . ?
Cu1 O13 2.302(5) . ?
Cu1 N1 1.942(5) . ?
Cu2 O5 1.911(5) . ?
Cu2 O6 1.972(4) . ?
Cu2 O7 2.387(5) . ?
Cu2 O8 1.995(4) . ?
Cu2 N2 1.928(5) . ?
Cu3 O8 1.933(5) . ?
Cu3 O9 1.969(5) . ?
Cu3 O12 1.948(4) . ?
Cu3 O14 2.301(5) . ?
Cu3 N3 1.944(6) . ?
Cu4 O1 2.425(5) . ?
Cu4 O2 1.984(4) . ?
Cu4 O11 1.923(5) . ?
Cu4 O12 1.981(5) . ?
Cu4 N4 1.940(6) . ?
O1 C2 1.358(9) . ?
O1 C8 1.423(9) . ?
O2 C1 1.326(8) . ?
O3 C10 1.428(9) . ?
O4 C19 1.375(9) . ?
O4 C25 1.418(9) . ?
O5 C18 1.303(8) . ?
O6 C27 1.427(8) . ?
O7 C36 1.367(8) . ?
O7 C42 1.421(9) . ?
O8 C35 1.333(8) . ?
O9 C44 1.447(9) . ?
O10 C53 1.368(11) . ?
O10 C59 1.426(11) . ?
O11 C52 1.305(9) . ?
O12 C61 1.421(8) . ?
O13 C69A 1.414(13) . ?
O14 C70 1.421(9) . ?
N1 C7 1.292(9) . ?
N1 C9 1.455(8) . ?
N2 C24 1.297(9) . ?
N2 C26 1.474(9) . ?
N3 C41 1.296(10) . ?
N3 C43 1.472(9) . ?
N4 C58 1.278(9) . ?
N4 C60 1.482(9) . ?
C1 C2 1.411(10) . ?
C1 C6 1.406(10) . ?
C2 C3 1.382(11) . ?
C3 C4 1.377(12) . ?
C4 C5 1.367(11) . ?
C5 C6 1.423(10) . ?
C6 C7 1.439(10) . ?
C9 C10 1.533(10) . ?
C9 C11 1.527(9) . ?
C11 C12 1.499(9) . ?
C12 C13 1.388(11) . ?
C12 C17 1.389(10) . ?
C13 C14 1.394(12) . ?
C14 C15 1.374(14) . ?
C15 C16 1.371(13) . ?
C16 C17 1.381(11) . ?
C18 C19 1.428(10) . ?
C18 C23 1.393(10) . ?
C19 C20 1.363(11) . ?
C20 C21 1.387(13) . ?
C21 C22 1.365(12) . ?
C22 C23 1.416(10) . ?
C23 C24 1.433(10) . ?
C26 C27 1.523(9) . ?
C26 C28 1.519(10) . ?
C28 C29 1.493(10) . ?
C29 C30 1.378(11) . ?
C29 C34 1.404(11) . ?
C30 C31 1.373(11) . ?
C31 C32 1.382(12) . ?
C32 C33 1.385(12) . ?
C33 C34 1.372(11) . ?
C35 C36 1.408(10) . ?
C35 C40 1.394(9) . ?
C36 C37 1.367(10) . ?
C37 C38 1.394(12) . ?
C38 C39 1.372(12) . ?
C39 C40 1.417(10) . ?
C40 C41 1.435(10) . ?
C43 C44 1.515(12) . ?
C43 C45 1.528(11) . ?
C45 C46 1.506(12) . ?
C46 C47 1.370(13) . ?
C46 C51 1.383(12) . ?
C47 C48 1.398(16) . ?
C48 C49 1.373(18) . ?
C49 C50 1.339(16) . ?
C50 C51 1.367(14) . ?
C52 C53 1.425(10) . ?
C52 C57 1.396(11) . ?
C53 C54 1.367(13) . ?
C54 C55 1.384(14) . ?
C55 C56 1.382(13) . ?
C56 C57 1.418(11) . ?
C57 C58 1.442(11) . ?
C60 C61 1.513(10) . ?
C60 C62 1.512(10) . ?
C62 C63 1.495(11) . ?
C63 C64 1.393(12) . ?
C63 C68 1.374(11) . ?
C64 C65 1.380(13) . ?
C65 C66 1.381(14) . ?
C66 C67 1.359(14) . ?
C67 C68 1.385(12) . ?
O18A N6A 1.162(13) . ?
O18B N6B 1.248(18) . ?
O19A N6A 1.252(15) . ?
O19B N6B 1.245(19) . ?
O20A N6A 1.234(14) . ?
O20B N6B 1.253(19) . ?
O71A C71 1.43(2) . ?
O71B C71 1.38(2) . ?
O15 N5 1.259(9) . ?
O16 N5 1.247(10) . ?
O17 N5 1.211(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O3 173.9(2) . . ?
O2 Cu1 O6 86.78(19) . . ?
O2 Cu1 O13 89.1(2) . . ?
O2 Cu1 N1 91.9(2) . . ?
O3 Cu1 O13 94.5(2) . . ?
O6 Cu1 O3 97.8(2) . . ?
O6 Cu1 O13 95.01(19) . . ?
O6 Cu1 N1 164.6(2) . . ?
N1 Cu1 O3 82.6(2) . . ?
N1 Cu1 O13 100.3(2) . . ?
O5 Cu2 O6 174.4(2) . . ?
O5 Cu2 O7 95.52(19) . . ?
O5 Cu2 O8 90.64(19) . . ?
O5 Cu2 N2 93.7(2) . . ?
O6 Cu2 O7 90.09(18) . . ?
O6 Cu2 O8 91.28(18) . . ?
O8 Cu2 O7 73.20(18) . . ?
N2 Cu2 O6 85.0(2) . . ?
N2 Cu2 O7 99.8(2) . . ?
N2 Cu2 O8 172.1(2) . . ?
O8 Cu3 O9 171.8(2) . . ?
O8 Cu3 O12 86.71(19) . . ?
O8 Cu3 O14 92.96(19) . . ?
O8 Cu3 N3 91.5(2) . . ?
O9 Cu3 O14 92.9(2) . . ?
O12 Cu3 O9 98.5(2) . . ?
O12 Cu3 O14 94.88(18) . . ?
N3 Cu3 O9 82.1(2) . . ?
N3 Cu3 O12 168.9(2) . . ?
N3 Cu3 O14 96.2(2) . . ?
O2 Cu4 O1 71.71(18) . . ?
O11 Cu4 O1 94.9(2) . . ?
O11 Cu4 O2 91.7(2) . . ?
O11 Cu4 O12 174.1(2) . . ?
O11 Cu4 N4 92.8(2) . . ?
O12 Cu4 O1 90.97(19) . . ?
O12 Cu4 O2 90.80(19) . . ?
N4 Cu4 O1 101.9(2) . . ?
N4 Cu4 O2 172.5(2) . . ?
N4 Cu4 O12 85.3(2) . . ?
C2 O1 Cu4 109.4(4) . . ?
C2 O1 C8 118.6(6) . . ?
C8 O1 Cu4 131.2(5) . . ?
Cu1 O2 Cu4 106.8(2) . . ?
C1 O2 Cu1 128.9(4) . . ?
C1 O2 Cu4 124.0(4) . . ?
C10 O3 Cu1 112.8(4) . . ?
C19 O4 C25 117.5(6) . . ?
C18 O5 Cu2 126.2(4) . . ?
Cu1 O6 Cu2 123.8(2) . . ?
C27 O6 Cu1 117.8(4) . . ?
C27 O6 Cu2 107.2(4) . . ?
C36 O7 Cu2 110.2(4) . . ?
C36 O7 C42 119.1(6) . . ?
C42 O7 Cu2 130.8(5) . . ?
Cu3 O8 Cu2 107.3(2) . . ?
C35 O8 Cu2 122.6(4) . . ?
C35 O8 Cu3 129.5(4) . . ?
C44 O9 Cu3 114.1(5) . . ?
C53 O10 C59 117.2(8) . . ?
C52 O11 Cu4 126.3(5) . . ?
Cu3 O12 Cu4 127.5(2) . . ?
C61 O12 Cu3 118.0(4) . . ?
C61 O12 Cu4 106.8(4) . . ?
C69A O13 Cu1 139.0(8) . . ?
C70 O14 Cu3 133.5(5) . . ?
C7 N1 Cu1 125.9(5) . . ?
C7 N1 C9 119.7(5) . . ?
C9 N1 Cu1 114.4(4) . . ?
C24 N2 Cu2 124.9(5) . . ?
C24 N2 C26 122.8(6) . . ?
C26 N2 Cu2 112.3(4) . . ?
C41 N3 Cu3 126.5(5) . . ?
C41 N3 C43 118.9(6) . . ?
C43 N3 Cu3 114.6(5) . . ?
C58 N4 Cu4 125.3(5) . . ?
C58 N4 C60 122.9(6) . . ?
C60 N4 Cu4 111.8(4) . . ?
O2 C1 C2 118.6(6) . . ?
O2 C1 C6 122.9(6) . . ?
C6 C1 C2 118.5(6) . . ?
O1 C2 C1 114.3(6) . . ?
O1 C2 C3 125.4(7) . . ?
C3 C2 C1 120.3(7) . . ?
C4 C3 C2 120.7(7) . . ?
C5 C4 C3 121.0(7) . . ?
C4 C5 C6 119.6(7) . . ?
C1 C6 C5 119.9(7) . . ?
C1 C6 C7 122.6(6) . . ?
C5 C6 C7 117.2(6) . . ?
N1 C7 C6 126.7(6) . . ?
N1 C9 C10 106.7(5) . . ?
N1 C9 C11 109.4(5) . . ?
C11 C9 C10 111.9(6) . . ?
O3 C10 C9 109.7(6) . . ?
C12 C11 C9 112.3(6) . . ?
C13 C12 C11 121.5(6) . . ?
C13 C12 C17 117.7(7) . . ?
C17 C12 C11 120.8(6) . . ?
C12 C13 C14 121.2(8) . . ?
C15 C14 C13 119.3(8) . . ?
C16 C15 C14 120.6(8) . . ?
C15 C16 C17 119.7(8) . . ?
C16 C17 C12 121.5(7) . . ?
O5 C18 C19 117.7(6) . . ?
O5 C18 C23 125.3(6) . . ?
C23 C18 C19 117.0(6) . . ?
O4 C19 C18 113.1(6) . . ?
C20 C19 O4 125.1(7) . . ?
C20 C19 C18 121.8(7) . . ?
C19 C20 C21 120.2(7) . . ?
C22 C21 C20 120.2(8) . . ?
C21 C22 C23 120.4(8) . . ?
C18 C23 C22 120.4(7) . . ?
C18 C23 C24 123.0(6) . . ?
C22 C23 C24 116.5(7) . . ?
N2 C24 C23 125.7(6) . . ?
N2 C26 C27 105.5(5) . . ?
N2 C26 C28 116.0(6) . . ?
C28 C26 C27 111.8(6) . . ?
O6 C27 C26 108.5(5) . . ?
C29 C28 C26 110.0(6) . . ?
C30 C29 C28 121.6(7) . . ?
C30 C29 C34 117.4(7) . . ?
C34 C29 C28 120.8(7) . . ?
C31 C30 C29 122.1(8) . . ?
C30 C31 C32 120.2(8) . . ?
C31 C32 C33 118.8(8) . . ?
C34 C33 C32 120.8(8) . . ?
C33 C34 C29 120.7(8) . . ?
O8 C35 C36 119.4(6) . . ?
O8 C35 C40 121.9(6) . . ?
C40 C35 C36 118.7(6) . . ?
O7 C36 C35 114.6(6) . . ?
C37 C36 O7 123.9(7) . . ?
C37 C36 C35 121.6(7) . . ?
C36 C37 C38 119.6(7) . . ?
C39 C38 C37 120.3(7) . . ?
C38 C39 C40 120.5(7) . . ?
C35 C40 C39 119.1(7) . . ?
C35 C40 C41 124.2(6) . . ?
C39 C40 C41 116.6(6) . . ?
N3 C41 C40 125.7(6) . . ?
N3 C43 C44 106.6(6) . . ?
N3 C43 C45 109.3(6) . . ?
C44 C43 C45 112.8(7) . . ?
O9 C44 C43 107.8(6) . . ?
C46 C45 C43 114.3(7) . . ?
C47 C46 C45 121.1(9) . . ?
C47 C46 C51 118.2(9) . . ?
C51 C46 C45 120.7(8) . . ?
C46 C47 C48 119.8(11) . . ?
C49 C48 C47 120.6(10) . . ?
C50 C49 C48 119.1(11) . . ?
C49 C50 C51 121.3(11) . . ?
C50 C51 C46 121.0(9) . . ?
O11 C52 C53 118.8(7) . . ?
O11 C52 C57 124.7(6) . . ?
C57 C52 C53 116.6(7) . . ?
O10 C53 C52 113.8(7) . . ?
C54 C53 O10 124.0(7) . . ?
C54 C53 C52 122.1(8) . . ?
C53 C54 C55 120.9(8) . . ?
C56 C55 C54 118.9(8) . . ?
C55 C56 C57 120.8(9) . . ?
C52 C57 C56 120.6(7) . . ?
C52 C57 C58 123.2(6) . . ?
C56 C57 C58 116.2(7) . . ?
N4 C58 C57 125.5(7) . . ?
N4 C60 C61 105.3(6) . . ?
N4 C60 C62 116.1(6) . . ?
C62 C60 C61 113.2(6) . . ?
O12 C61 C60 110.3(6) . . ?
C63 C62 C60 111.1(6) . . ?
C64 C63 C62 119.8(7) . . ?
C68 C63 C62 121.6(8) . . ?
C68 C63 C64 118.5(8) . . ?
C65 C64 C63 120.3(9) . . ?
C64 C65 C66 119.6(9) . . ?
C67 C66 C65 120.8(8) . . ?
C66 C67 C68 119.4(9) . . ?
C63 C68 C67 121.3(9) . . ?
O18A N6A O19A 121.0(14) . . ?
O18A N6A O20A 127.8(14) . . ?
O20A N6A O19A 109.8(12) . . ?
O18B N6B O20B 125.8(18) . . ?
O19B N6B O18B 116.3(16) . . ?
O19B N6B O20B 117.9(17) . . ?
O16 N5 O15 119.3(8) . . ?
O17 N5 O15 117.8(9) . . ?
O17 N5 O16 122.8(7) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
