# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2048566'
loop_
_audit_author_name
_audit_author_address
SWJ
;BIT
China
;
_audit_update_record             
;
2020-12-06 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-11-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '11(O), C40 H50 Cu2 N14 O18 P2, 2(N O3)'
_chemical_formula_sum            'C40 H50 Cu2 N16 O35 P2'
_chemical_formula_weight         1503.98
_chemical_absolute_configuration unk
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.493(2)
_cell_length_b                   12.782(3)
_cell_length_c                   13.595(3)
_cell_angle_alpha                65.39(3)
_cell_angle_beta                 68.66(3)
_cell_angle_gamma                80.04(3)
_cell_volume                     1543.7(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.27
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear  blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Triclinic
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23071
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.817
_reflns_Friedel_fraction_max     0.695
_reflns_number_gt                14984
_reflns_number_total             17225
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.516
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 4320 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         17225
_refine_ls_number_restraints     2415
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      0.944
_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)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6A of O6, {H15A,H15B} of O15, All C(H,H) groups, All N(H)
  groups, All N(H,H) groups
 At 1.5 times of:
  H6B of O6, H7B of O7, H9C of O9, H10A of O10, H19A of O19, H20A of O20,
  {H16A,H16B} of O16
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim N1
\\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim N7 \\sim N8 \\sim N9 \\sim
N10 \\sim N11 \\sim N12 \\sim N13 \\sim N14 \\sim N15 \\sim N16 \\sim O17 \\sim
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O18
\\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25 \\sim O26
\\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33 \\sim O34
\\sim O35: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
3.a Riding coordinates:
 O6(H6A,H6B), O15(H15A,H15B)
3.b Rotating group:
 O16(H16A,H16B)
3.c Ternary CH refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33), C34(H34), C35(H35)
3.d Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C31(H31A,H31B)
3.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C26(H26),
  C30(H30), C36(H36), C40(H40), N7(H7A), N13(H13A)
3.f X=CH2 refined with riding coordinates:
 N9(H9A,H9B), N12(H12A,H12B)
3.g Idealised tetrahedral OH refined as rotating group:
 O7(H7B), O9(H9C), O10(H10A), O19(H19A), O20(H20A)
;
_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
O17 O 0.5592(3) 0.1553(3) 0.4286(3) 0.0222(6) Uani 1 1 d . U . . .
Cu1 Cu 0.47028(4) 0.51260(4) 1.08245(4) 0.01410(10) Uani 1 1 d . . . . .
Cu2 Cu 0.39990(4) 0.01375(4) 0.59851(4) 0.01478(10) Uani 1 1 d . . . . .
P3 P 0.65658(10) 0.72466(8) 0.87836(8) 0.01360(19) Uani 1 1 d . . . . .
P4 P 0.19605(10) 0.21695(8) 0.50257(9) 0.01366(19) Uani 1 1 d . . . . .
C1 C 0.3312(4) 0.6583(4) 1.2130(3) 0.0167(7) Uani 1 1 d . U . . .
H1 H 0.255406 0.647003 1.198801 0.020 Uiso 1 1 calc R U . . .
C2 C 0.3150(4) 0.7236(4) 1.2759(3) 0.0161(7) Uani 1 1 d . U . . .
H2 H 0.229914 0.756480 1.302365 0.019 Uiso 1 1 calc R U . . .
C3 C 0.4268(4) 0.7403(3) 1.2999(3) 0.0143(7) Uani 1 1 d . U . . .
C4 C 0.5521(4) 0.6911(4) 1.2562(4) 0.0187(8) Uani 1 1 d . U . . .
H4 H 0.629250 0.700253 1.269920 0.022 Uiso 1 1 calc R U . . .
C5 C 0.5604(4) 0.6281(4) 1.1919(4) 0.0174(8) Uani 1 1 d . U . . .
H5 H 0.644965 0.596712 1.161733 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5825(5) 0.3769(4) 0.9338(4) 0.0208(8) Uani 1 1 d . U . . .
H6 H 0.667314 0.390858 0.932602 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5785(5) 0.3123(4) 0.8746(4) 0.0218(8) Uani 1 1 d . U . . .
H7 H 0.659372 0.283887 0.835132 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4540(5) 0.2900(4) 0.8740(4) 0.0169(7) Uani 1 1 d . U . . .
C9 C 0.3383(5) 0.3344(4) 0.9353(4) 0.0202(8) Uani 1 1 d . U . . .
H9 H 0.252408 0.321839 0.937594 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3497(5) 0.3974(4) 0.9934(4) 0.0202(8) Uani 1 1 d . U . . .
H10 H 0.270119 0.425440 1.034873 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4427(5) 0.2244(4) 0.8088(4) 0.0174(8) Uani 1 1 d . U . . .
C12 C 0.5580(5) 0.1948(4) 0.7317(4) 0.0197(8) Uani 1 1 d . U . . .
H12 H 0.644936 0.214368 0.720680 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5411(5) 0.1358(4) 0.6721(4) 0.0202(8) Uani 1 1 d . U . . .
H13 H 0.618731 0.116341 0.621368 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3083(5) 0.1320(4) 0.7588(4) 0.0192(8) Uani 1 1 d . U . . .
H14 H 0.222856 0.110531 0.768528 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3153(5) 0.1902(4) 0.8228(4) 0.0194(8) Uani 1 1 d . U . . .
H15 H 0.236106 0.206330 0.874645 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5155(4) -0.0820(3) 0.4259(4) 0.0170(7) Uani 1 1 d . U . . .
H16 H 0.592952 -0.049138 0.417885 0.020 Uiso 1 1 calc R U . . .
C17 C 0.5267(4) -0.1393(3) 0.3560(4) 0.0175(7) Uani 1 1 d . U . . .
H17 H 0.609698 -0.142675 0.300558 0.021 Uiso 1 1 calc R U . . .
C18 C 0.4123(4) -0.1916(3) 0.3696(3) 0.0144(7) Uani 1 1 d . U . . .
C19 C 0.2912(4) -0.1819(4) 0.4515(4) 0.0174(8) Uani 1 1 d . U . . .
H19 H 0.213164 -0.216773 0.463345 0.021 Uiso 1 1 calc R U . . .
C20 C 0.2854(4) -0.1199(4) 0.5165(4) 0.0181(8) Uani 1 1 d . U . . .
H20 H 0.202226 -0.111380 0.569282 0.022 Uiso 1 1 calc R U . . .
C21 C 0.8604(4) 0.6343(4) 0.7578(4) 0.0199(8) Uani 1 1 d . U . . .
H21A H 0.837040 0.565534 0.827409 0.024 Uiso 1 1 calc R U . . .
H21B H 0.938213 0.668559 0.754538 0.024 Uiso 1 1 calc R U . . .
C22 C 0.8958(4) 0.6039(3) 0.6557(4) 0.0169(7) Uani 1 1 d . U . . .
H22 H 0.980752 0.557301 0.649143 0.020 Uiso 1 1 calc R U . . .
C23 C 0.9125(4) 0.7103(4) 0.5424(4) 0.0149(7) Uani 1 1 d . U . . .
H23 H 0.915355 0.780072 0.554675 0.018 Uiso 1 1 calc R U . . .
C24 C 0.7807(4) 0.7116(4) 0.5174(3) 0.0173(7) Uani 1 1 d . U . . .
H24 H 0.707729 0.749375 0.561731 0.021 Uiso 1 1 calc R U . . .
C25 C 0.7510(4) 0.5828(4) 0.5699(4) 0.0180(7) Uani 1 1 d . U . . .
H25 H 0.809135 0.546592 0.517169 0.022 Uiso 1 1 calc R U . . .
C26 C 0.4966(5) 0.5878(4) 0.6756(4) 0.0216(8) Uani 1 1 d . U . . .
H26 H 0.501903 0.626184 0.718944 0.026 Uiso 1 1 calc R U . . .
C27 C 0.4202(4) 0.5018(4) 0.6057(4) 0.0180(8) Uani 1 1 d . U . . .
C28 C 0.5608(4) 0.5046(3) 0.5529(4) 0.0181(7) Uani 1 1 d . U . . .
C29 C 0.3433(4) 0.4441(3) 0.5779(4) 0.0178(7) Uani 1 1 d . U . . .
C30 C 0.5594(5) 0.4131(4) 0.4468(4) 0.0208(8) Uani 1 1 d . U . . .
H30 H 0.602569 0.382211 0.391486 0.025 Uiso 1 1 calc R U . . .
C31 C -0.0156(4) 0.2304(4) 0.4328(4) 0.0169(7) Uani 1 1 d . U . . .
H31A H -0.025218 0.312743 0.392520 0.020 Uiso 1 1 calc R U . . .
H31B H -0.071189 0.210395 0.512466 0.020 Uiso 1 1 calc R U . . .
C32 C -0.0628(4) 0.1667(3) 0.3813(3) 0.0145(7) Uani 1 1 d . U . . .
H32 H -0.158841 0.187681 0.387019 0.017 Uiso 1 1 calc R U . . .
C33 C -0.0471(4) 0.0353(3) 0.4340(4) 0.0170(7) Uani 1 1 d . U . . .
H33 H 0.039867 0.014436 0.449744 0.020 Uiso 1 1 calc R U . . .
C34 C -0.0398(4) 0.0026(3) 0.3362(4) 0.0176(7) Uani 1 1 d . U . . .
H34 H 0.008341 -0.071450 0.341633 0.021 Uiso 1 1 calc R U . . .
C35 C 0.0388(4) 0.1028(3) 0.2305(3) 0.0160(7) Uani 1 1 d . U . . .
H35 H 0.001172 0.121583 0.168741 0.019 Uiso 1 1 calc R U . . .
C36 C 0.2916(4) 0.1161(4) 0.2048(4) 0.0169(7) Uani 1 1 d . U . . .
H36 H 0.276259 0.159204 0.248973 0.020 Uiso 1 1 calc R U . . .
C37 C 0.3901(4) 0.0258(3) 0.0967(4) 0.0155(7) Uani 1 1 d . U . . .
C38 C 0.2504(4) 0.0210(3) 0.1180(3) 0.0160(7) Uani 1 1 d . U . . .
C39 C 0.4789(4) -0.0308(4) 0.0260(4) 0.0173(8) Uani 1 1 d . U . . .
C40 C 0.2734(4) -0.0796(4) 0.0158(4) 0.0203(8) Uani 1 1 d . U . . .
H40 H 0.237756 -0.116986 -0.013976 0.024 Uiso 1 1 calc R U . . .
N1 N 0.4519(4) 0.6105(3) 1.1714(3) 0.0154(7) Uani 1 1 d . U . . .
N2 N 0.4710(4) 0.4199(3) 0.9923(3) 0.0164(7) Uani 1 1 d . U . . .
N3 N 0.4186(4) 0.1053(3) 0.6835(3) 0.0176(7) Uani 1 1 d . U . . .
N4 N 0.3967(4) -0.0723(3) 0.5047(3) 0.0158(7) Uani 1 1 d . U . . .
N5 N 0.6088(4) 0.5603(3) 0.5983(3) 0.0197(7) Uani 1 1 d . U . . .
N6 N 0.3815(4) 0.5548(3) 0.6825(3) 0.0196(7) Uani 1 1 d . U . . .
N7 N 0.4203(4) 0.4050(3) 0.4944(3) 0.0200(7) Uani 1 1 d . U . . .
H7A H 0.378866 0.373222 0.470102 0.024 Uiso 1 1 calc R U . . .
N8 N 0.6368(4) 0.4607(3) 0.4725(3) 0.0208(7) Uani 1 1 d . U . . .
N9 N 0.2123(4) 0.4236(3) 0.6286(3) 0.0209(7) Uani 1 1 d . U . . .
H9A H 0.173221 0.384737 0.609385 0.025 Uiso 1 1 calc R U . . .
H9B H 0.165338 0.448991 0.681163 0.025 Uiso 1 1 calc R U . . .
N10 N 0.1874(3) 0.0793(3) 0.1893(3) 0.0159(6) Uani 1 1 d . U . . .
N11 N 0.4145(4) 0.0851(3) 0.1521(3) 0.0174(6) Uani 1 1 d . U . . .
N12 N 0.6134(4) -0.0379(3) -0.0044(3) 0.0231(8) Uani 1 1 d . U . . .
H12A H 0.658934 -0.074165 -0.047970 0.028 Uiso 1 1 calc R U . . .
H12B H 0.655825 -0.006210 0.019208 0.028 Uiso 1 1 calc R U . . .
N13 N 0.4114(4) -0.0816(3) -0.0119(3) 0.0185(7) Uani 1 1 d . U . . .
H13A H 0.459641 -0.116644 -0.055939 0.022 Uiso 1 1 calc R U . . .
N14 N 0.1869(4) -0.0299(3) 0.0804(3) 0.0192(7) Uani 1 1 d . U . . .
N15 N 0.9950(4) 0.3454(4) 0.9011(4) 0.0314(9) Uani 1 1 d . U . . .
N16 N 0.9449(5) 0.8195(4) 0.1357(4) 0.0339(10) Uani 1 1 d . U . . .
O1 O 0.6267(3) 0.6023(2) 0.9644(2) 0.0176(6) Uani 1 1 d . U . . .
O2 O 0.7397(3) 0.7877(2) 0.9065(3) 0.0196(6) Uani 1 1 d . U . . .
O3 O 0.7457(3) 0.7147(3) 0.7579(2) 0.0199(6) Uani 1 1 d . U . . .
O4 O 0.5316(3) 0.7969(2) 0.8538(2) 0.0175(6) Uani 1 1 d . U . . .
O5 O 0.3134(3) 0.6516(3) 0.9932(3) 0.0209(6) Uani 1 1 d . U . . .
O6 O 0.3139(3) 0.4161(3) 1.2077(2) 0.0177(6) Uani 1 1 d . U . . .
H6A H 0.308957 0.376872 1.277045 0.021 Uiso 1 1 d R U . . .
H6B H 0.241297 0.450452 1.203305 0.027 Uiso 1 1 d R U . . .
O7 O 0.6109(4) 0.3830(3) 1.1809(3) 0.0246(7) Uani 1 1 d . U . . .
H7B H 0.627706 0.326226 1.164206 0.037 Uiso 1 1 calc R U . . .
O8 O 0.7852(3) 0.5372(3) 0.6707(3) 0.0222(6) Uani 1 1 d . U . . .
O9 O 1.0308(3) 0.7022(3) 0.4521(3) 0.0189(6) Uani 1 1 d . U . . .
H9C H 1.039266 0.636664 0.453564 0.028 Uiso 1 1 calc R U . . .
O10 O 0.7880(3) 0.7669(3) 0.4027(3) 0.0271(7) Uani 1 1 d . U . . .
H10A H 0.858694 0.746400 0.362693 0.041 Uiso 1 1 calc R U . . .
O11 O 0.2317(3) 0.0978(2) 0.5775(2) 0.0166(5) Uani 1 1 d . U . . .
O12 O 0.3238(3) 0.2862(2) 0.4180(2) 0.0179(6) Uani 1 1 d . U . . .
O13 O 0.0963(3) 0.2838(2) 0.5708(3) 0.0190(6) Uani 1 1 d . U . . .
O14 O 0.1243(3) 0.1999(3) 0.4240(3) 0.0215(6) Uani 1 1 d . U . . .
O15 O 0.2449(4) -0.1105(3) 0.7671(3) 0.0311(8) Uani 1 1 d . U . . .
H15A H 0.185932 -0.109796 0.829355 0.037 Uiso 1 1 d R U . . .
H15B H 0.248102 -0.178466 0.769615 0.037 Uiso 1 1 d R U . . .
O16 O 0.5630(3) -0.0870(2) 0.6305(2) 0.0179(6) Uani 1 1 d . U . . .
H16A H 0.549030 -0.116178 0.702181 0.027 Uiso 1 1 d R U . . .
H16B H 0.632654 -0.045591 0.602655 0.027 Uiso 1 1 d R U . . .
O18 O 0.0192(3) 0.1979(2) 0.2619(2) 0.0163(5) Uani 1 1 d . U . . .
O19 O -0.1557(3) -0.0151(3) 0.5357(3) 0.0243(7) Uani 1 1 d . U . . .
H19A H -0.135337 -0.021325 0.590725 0.037 Uiso 1 1 calc R U . . .
O20 O -0.1732(3) 0.0032(3) 0.3335(3) 0.0266(7) Uani 1 1 d . U . . .
H20A H -0.169006 0.011920 0.269157 0.040 Uiso 1 1 calc R U . . .
O21 O 1.0649(3) 0.4340(3) 0.8549(3) 0.0305(7) Uani 1 1 d . U . . .
O22 O 0.9505(5) 0.3174(4) 0.8444(4) 0.0607(13) Uani 1 1 d . U . . .
O23 O 0.9727(5) 0.7291(4) 0.2125(4) 0.0530(12) Uani 1 1 d . U . . .
O24 O 0.8659(4) 0.8934(4) 0.1642(3) 0.0482(11) Uani 1 1 d . U . . .
O25 O 0.9973(4) 0.8319(4) 0.0329(3) 0.0444(10) Uani 1 1 d . U . . .
O26 O 0.9718(6) 0.2868(4) 1.0042(4) 0.0630(14) Uani 1 1 d . U . . .
O27 O 0.1960(3) 0.6551(3) 0.8350(3) 0.0262(7) Uani 1 1 d . U . . .
O28 O 0.6248(3) 0.1584(3) 0.1950(3) 0.0278(7) Uani 1 1 d . U . . .
O29 O 0.0434(4) 0.5007(3) 0.4305(3) 0.0286(7) Uani 1 1 d . U . . .
O30 O 0.0516(3) 0.5057(3) 0.2170(3) 0.0284(7) Uani 1 1 d . U . . .
O31 O 0.9370(3) 0.6599(3) 0.9840(3) 0.0274(7) Uani 1 1 d . U . . .
O32 O 0.8875(4) 0.4371(3) 0.1316(3) 0.0340(8) Uani 1 1 d . . . . .
O33 O 0.9400(4) 0.9276(4) 0.7114(3) 0.0500(11) Uani 1 1 d . U . . .
O34 O 0.8209(4) 0.0957(4) 0.9995(4) 0.0533(11) Uani 1 1 d . U . . .
O35 O 0.8855(5) 0.1497(5) 0.7493(4) 0.0695(15) Uani 1 1 d . U . . .
H7C H 0.683(7) 0.400(5) 1.179(5) 0.046(19) 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 N1 2.018(3) . ?
Cu1 N2 2.026(3) . ?
Cu1 O1 1.946(3) . ?
Cu1 O6 2.008(3) . ?
Cu1 O7 2.337(3) . ?
Cu2 N3 2.028(3) . ?
Cu2 N4 2.012(3) . ?
Cu2 O11 1.951(3) . ?
Cu2 O15 2.360(4) . ?
Cu2 O16 2.023(3) . ?
P3 O1 1.514(3) . ?
P3 O2 1.516(3) . ?
P3 O3 1.610(3) . ?
P3 O4 1.525(3) . ?
P4 O11 1.512(3) . ?
P4 O12 1.531(3) . ?
P4 O13 1.527(3) . ?
P4 O14 1.610(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(5) . ?
C1 N1 1.341(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(5) . ?
C3 C4 1.390(6) . ?
C3 C18 1.488(5) 1_566 ?
C4 H4 0.9300 . ?
C4 C5 1.388(5) . ?
C5 H5 0.9300 . ?
C5 N1 1.340(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(6) . ?
C6 N2 1.329(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(6) . ?
C8 C9 1.381(6) . ?
C8 C11 1.495(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(6) . ?
C10 H10 0.9300 . ?
C10 N2 1.346(6) . ?
C11 C12 1.398(6) . ?
C11 C15 1.401(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9300 . ?
C13 N3 1.344(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(6) . ?
C14 N3 1.341(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.387(5) . ?
C16 N4 1.342(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(5) . ?
C18 C19 1.379(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(6) . ?
C20 H20 0.9300 . ?
C20 N4 1.338(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.498(5) . ?
C21 O3 1.442(5) . ?
C22 H22 0.9800 . ?
C22 C23 1.547(6) . ?
C22 O8 1.463(5) . ?
C23 H23 0.9800 . ?
C23 C24 1.536(6) . ?
C23 O9 1.418(5) . ?
C24 H24 0.9800 . ?
C24 C25 1.534(6) . ?
C24 O10 1.397(5) . ?
C25 H25 0.9800 . ?
C25 N5 1.448(5) . ?
C25 O8 1.402(5) . ?
C26 H26 0.9300 . ?
C26 N5 1.370(6) . ?
C26 N6 1.306(5) . ?
C27 C28 1.385(6) . ?
C27 C29 1.413(5) . ?
C27 N6 1.379(5) . ?
C28 N5 1.364(5) . ?
C28 N8 1.366(5) . ?
C29 N7 1.363(5) . ?
C29 N9 1.311(5) . ?
C30 H30 0.9300 . ?
C30 N7 1.367(6) . ?
C30 N8 1.306(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.505(5) . ?
C31 O14 1.426(5) . ?
C32 H32 0.9800 . ?
C32 C33 1.533(5) . ?
C32 O18 1.448(5) . ?
C33 H33 0.9800 . ?
C33 C34 1.524(5) . ?
C33 O19 1.411(5) . ?
C34 H34 0.9800 . ?
C34 C35 1.535(6) . ?
C34 O20 1.412(5) . ?
C35 H35 0.9800 . ?
C35 N10 1.475(5) . ?
C35 O18 1.408(4) . ?
C36 H36 0.9300 . ?
C36 N10 1.374(5) . ?
C36 N11 1.312(5) . ?
C37 C38 1.395(6) . ?
C37 C39 1.417(6) . ?
C37 N11 1.375(5) . ?
C38 N10 1.377(5) . ?
C38 N14 1.342(5) . ?
C39 N12 1.317(5) . ?
C39 N13 1.376(5) . ?
C40 H40 0.9300 . ?
C40 N13 1.355(5) . ?
C40 N14 1.298(5) . ?
N7 H7A 0.8600 . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N12 H12A 0.8600 . ?
N12 H12B 0.8600 . ?
N13 H13A 0.8600 . ?
N15 O21 1.255(5) . ?
N15 O22 1.220(6) . ?
N15 O26 1.235(6) . ?
N16 O23 1.270(6) . ?
N16 O24 1.237(6) . ?
N16 O25 1.252(5) . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8200 . ?
O7 H7B 0.8200 . ?
O7 H7C 0.81(6) . ?
O9 H9C 0.8200 . ?
O10 H10A 0.8200 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8500 . ?
O16 H16A 0.8504 . ?
O16 H16B 0.8504 . ?
O19 H19A 0.8200 . ?
O20 H20A 0.8200 . ?

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
N1 Cu1 N2 174.63(15) . . ?
N1 Cu1 O7 89.34(13) . . ?
N2 Cu1 O7 95.32(13) . . ?
O1 Cu1 N1 88.97(13) . . ?
O1 Cu1 N2 93.56(14) . . ?
O1 Cu1 O6 177.70(13) . . ?
O1 Cu1 O7 91.50(13) . . ?
O6 Cu1 N1 90.79(13) . . ?
O6 Cu1 N2 86.87(14) . . ?
O6 Cu1 O7 86.21(13) . . ?
N3 Cu2 O15 90.97(14) . . ?
N4 Cu2 N3 175.22(16) . . ?
N4 Cu2 O15 93.40(14) . . ?
N4 Cu2 O16 87.56(13) . . ?
O11 Cu2 N3 91.80(14) . . ?
O11 Cu2 N4 90.70(13) . . ?
O11 Cu2 O15 82.46(13) . . ?
O11 Cu2 O16 174.44(12) . . ?
O16 Cu2 N3 90.32(13) . . ?
O16 Cu2 O15 92.36(13) . . ?
O1 P3 O2 112.92(17) . . ?
O1 P3 O3 105.90(16) . . ?
O1 P3 O4 114.90(17) . . ?
O2 P3 O3 108.19(17) . . ?
O2 P3 O4 110.89(16) . . ?
O4 P3 O3 103.22(16) . . ?
O11 P4 O12 112.04(17) . . ?
O11 P4 O13 113.04(17) . . ?
O11 P4 O14 106.57(17) . . ?
O12 P4 O14 104.91(16) . . ?
O13 P4 O12 111.42(16) . . ?
O13 P4 O14 108.35(16) . . ?
C2 C1 H1 118.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(4) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C18 121.1(4) . 1_566 ?
C4 C3 C2 117.6(4) . . ?
C4 C3 C18 121.3(4) . 1_566 ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 118.6 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 H5 118.6 . . ?
C7 C6 H6 118.4 . . ?
N2 C6 H6 118.4 . . ?
N2 C6 C7 123.1(4) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C11 122.9(4) . . ?
C9 C8 C7 116.5(4) . . ?
C9 C8 C11 120.6(4) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 118.6 . . ?
N2 C10 C9 122.8(4) . . ?
N2 C10 H10 118.6 . . ?
C12 C11 C8 121.6(4) . . ?
C12 C11 C15 117.4(4) . . ?
C15 C11 C8 120.9(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 118.2 . . ?
N3 C13 C12 123.6(4) . . ?
N3 C13 H13 118.2 . . ?
C15 C14 H14 118.4 . . ?
N3 C14 H14 118.4 . . ?
N3 C14 C15 123.2(4) . . ?
C11 C15 H15 120.3 . . ?
C14 C15 C11 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C17 C16 H16 118.9 . . ?
N4 C16 H16 118.9 . . ?
N4 C16 C17 122.3(4) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C3 119.1(4) . 1_544 ?
C19 C18 C3 122.9(3) . 1_544 ?
C19 C18 C17 117.9(4) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.2 . . ?
N4 C20 C19 121.5(4) . . ?
N4 C20 H20 119.2 . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
O3 C21 H21A 110.0 . . ?
O3 C21 H21B 110.0 . . ?
O3 C21 C22 108.5(3) . . ?
C21 C22 H22 109.2 . . ?
C21 C22 C23 113.3(3) . . ?
C23 C22 H22 109.2 . . ?
O8 C22 C21 109.0(3) . . ?
O8 C22 H22 109.2 . . ?
O8 C22 C23 106.7(3) . . ?
C22 C23 H23 109.8 . . ?
C24 C23 C22 102.8(3) . . ?
C24 C23 H23 109.8 . . ?
O9 C23 C22 112.9(3) . . ?
O9 C23 H23 109.8 . . ?
O9 C23 C24 111.6(3) . . ?
C23 C24 H24 108.3 . . ?
C25 C24 C23 101.5(3) . . ?
C25 C24 H24 108.3 . . ?
O10 C24 C23 115.7(3) . . ?
O10 C24 H24 108.3 . . ?
O10 C24 C25 114.3(3) . . ?
C24 C25 H25 109.7 . . ?
N5 C25 C24 113.1(4) . . ?
N5 C25 H25 109.7 . . ?
O8 C25 C24 105.7(3) . . ?
O8 C25 H25 109.7 . . ?
O8 C25 N5 108.8(3) . . ?
N5 C26 H26 123.3 . . ?
N6 C26 H26 123.3 . . ?
N6 C26 N5 113.4(4) . . ?
C28 C27 C29 117.9(4) . . ?
N6 C27 C28 110.7(4) . . ?
N6 C27 C29 131.4(4) . . ?
N5 C28 C27 105.5(4) . . ?
N5 C28 N8 126.7(4) . . ?
N8 C28 C27 127.8(4) . . ?
N7 C29 C27 113.3(4) . . ?
N9 C29 C27 125.3(4) . . ?
N9 C29 N7 121.3(4) . . ?
N7 C30 H30 117.2 . . ?
N8 C30 H30 117.2 . . ?
N8 C30 N7 125.5(4) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
O14 C31 H31A 109.9 . . ?
O14 C31 H31B 109.9 . . ?
O14 C31 C32 109.0(3) . . ?
C31 C32 H32 109.1 . . ?
C31 C32 C33 115.2(3) . . ?
C33 C32 H32 109.1 . . ?
O18 C32 C31 109.8(3) . . ?
O18 C32 H32 109.1 . . ?
O18 C32 C33 104.3(3) . . ?
C32 C33 H33 109.5 . . ?
C34 C33 C32 101.7(3) . . ?
C34 C33 H33 109.5 . . ?
O19 C33 C32 112.4(3) . . ?
O19 C33 H33 109.5 . . ?
O19 C33 C34 114.0(3) . . ?
C33 C34 H34 111.9 . . ?
C33 C34 C35 102.3(3) . . ?
C35 C34 H34 111.9 . . ?
O20 C34 C33 109.5(3) . . ?
O20 C34 H34 111.9 . . ?
O20 C34 C35 109.0(4) . . ?
C34 C35 H35 109.3 . . ?
N10 C35 C34 113.6(3) . . ?
N10 C35 H35 109.3 . . ?
O18 C35 C34 107.1(3) . . ?
O18 C35 H35 109.3 . . ?
O18 C35 N10 107.9(3) . . ?
N10 C36 H36 122.9 . . ?
N11 C36 H36 122.9 . . ?
N11 C36 N10 114.3(3) . . ?
C38 C37 C39 116.4(4) . . ?
N11 C37 C38 111.4(4) . . ?
N11 C37 C39 132.2(4) . . ?
N10 C38 C37 105.1(3) . . ?
N14 C38 C37 128.9(4) . . ?
N14 C38 N10 125.9(4) . . ?
N12 C39 C37 126.6(4) . . ?
N12 C39 N13 119.9(4) . . ?
N13 C39 C37 113.5(4) . . ?
N13 C40 H40 117.3 . . ?
N14 C40 H40 117.3 . . ?
N14 C40 N13 125.4(4) . . ?
C1 N1 Cu1 121.3(3) . . ?
C5 N1 Cu1 120.6(3) . . ?
C5 N1 C1 118.1(4) . . ?
C6 N2 Cu1 124.9(3) . . ?
C6 N2 C10 117.1(4) . . ?
C10 N2 Cu1 118.0(3) . . ?
C13 N3 Cu2 122.0(3) . . ?
C14 N3 Cu2 120.5(3) . . ?
C14 N3 C13 117.3(4) . . ?
C16 N4 Cu2 116.8(3) . . ?
C20 N4 Cu2 124.4(3) . . ?
C20 N4 C16 118.8(4) . . ?
C26 N5 C25 128.1(3) . . ?
C28 N5 C25 125.7(4) . . ?
C28 N5 C26 106.2(3) . . ?
C26 N6 C27 104.1(4) . . ?
C29 N7 C30 124.0(4) . . ?
C29 N7 H7A 118.0 . . ?
C30 N7 H7A 118.0 . . ?
C30 N8 C28 111.3(4) . . ?
C29 N9 H9A 120.0 . . ?
C29 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C36 N10 C35 129.0(3) . . ?
C36 N10 C38 105.6(3) . . ?
C38 N10 C35 125.2(3) . . ?
C36 N11 C37 103.6(3) . . ?
C39 N12 H12A 120.0 . . ?
C39 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C39 N13 H13A 118.0 . . ?
C40 N13 C39 124.0(4) . . ?
C40 N13 H13A 118.0 . . ?
C40 N14 C38 111.8(4) . . ?
O22 N15 O21 120.1(5) . . ?
O22 N15 O26 120.4(5) . . ?
O26 N15 O21 119.5(5) . . ?
O24 N16 O23 119.2(4) . . ?
O24 N16 O25 121.3(5) . . ?
O25 N16 O23 119.5(5) . . ?
P3 O1 Cu1 138.49(19) . . ?
C21 O3 P3 116.8(2) . . ?
Cu1 O6 H6A 127.1 . . ?
Cu1 O6 H6B 109.5 . . ?
H6A O6 H6B 111.1 . . ?
Cu1 O7 H7B 109.5 . . ?
Cu1 O7 H7C 124(5) . . ?
H7B O7 H7C 105.9 . . ?
C25 O8 C22 108.8(3) . . ?
C23 O9 H9C 109.5 . . ?
C24 O10 H10A 109.5 . . ?
P4 O11 Cu2 135.66(18) . . ?
C31 O14 P4 123.0(3) . . ?
Cu2 O15 H15A 139.7 . . ?
Cu2 O15 H15B 113.3 . . ?
H15A O15 H15B 106.9 . . ?
Cu2 O16 H16A 109.3 . . ?
Cu2 O16 H16B 109.6 . . ?
H16A O16 H16B 104.5 . . ?
C35 O18 C32 110.5(3) . . ?
C33 O19 H19A 109.5 . . ?
C34 O20 H20A 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
C1 H1 O5 0.93 2.61 3.098(5) 113.1 .
C2 H2 O9 0.93 2.28 3.040(5) 138.0 1_456
C9 H9 O21 0.93 2.55 3.303(6) 138.8 1_455
C12 H12 O35 0.93 2.63 3.463(7) 149.0 .
C16 H16 O17 0.93 2.63 3.162(5) 116.7 .
C16 H16 O20 0.93 2.38 3.247(5) 155.0 1_655
C17 H17 O24 0.93 2.64 3.535(6) 161.8 1_545
C19 H19 O9 0.93 2.41 3.321(5) 168.1 1_445
C23 H23 O19 0.98 2.53 3.428(5) 153.0 1_665
C25 H25 O29 0.98 2.40 3.227(5) 142.2 1_655
C31 H31A O30 0.97 2.61 3.499(6) 152.3 .
C34 H34 O9 0.98 2.66 3.550(5) 150.9 1_445
C35 H35 O26 0.98 2.43 3.236(6) 139.3 1_454
C36 H36 O14 0.93 2.54 3.363(5) 147.5 .
C40 H40 O25 0.93 2.50 3.186(6) 130.7 1_445
N7 H7A O12 0.86 1.80 2.650(4) 167.7 .
N9 H9A O13 0.86 1.96 2.812(4) 174.4 .
N9 H9B O21 0.86 2.15 2.946(5) 154.5 1_455
N12 H12A O2 0.86 2.06 2.873(5) 158.1 1_544
N12 H12B O34 0.86 2.22 3.018(6) 154.5 1_554
N13 H13A O4 0.86 1.86 2.710(4) 168.9 1_544
O6 H6A O12 0.85 1.83 2.673(4) 171.8 1_556
O6 H6B O30 0.82 1.96 2.771(5) 169.1 1_556
O7 H7B O28 0.82 2.01 2.777(5) 155.4 1_556
O9 H9C O29 0.82 1.88 2.688(4) 167.6 1_655
O10 H10A N16 0.82 2.66 3.216(6) 126.5 .
O10 H10A O23 0.82 2.04 2.783(5) 150.7 .
O15 H15A O25 0.85 2.63 3.459(5) 163.9 1_446
O15 H15B O27 0.85 2.02 2.824(5) 156.9 1_545
O16 H16A O4 0.85 1.85 2.686(4) 169.8 1_545
O16 H16B O19 0.85 2.11 2.899(4) 154.3 1_655
O19 H19A O33 0.82 1.90 2.699(6) 163.9 1_445
O20 H20A O24 0.82 2.39 3.040(5) 137.3 1_445
O7 H7C O32 0.81(6) 2.08(7) 2.871(5) 165(6) 1_556

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
C1 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C3 C18 -178.7(4) . . . 1_566 ?
C2 C1 N1 Cu1 178.7(3) . . . . ?
C2 C1 N1 C5 -0.4(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 N1 -1.3(7) . . . . ?
C3 C18 C19 C20 177.9(4) 1_544 . . . ?
C4 C5 N1 Cu1 -177.5(3) . . . . ?
C4 C5 N1 C1 1.6(6) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C6 C7 C8 C11 177.9(4) . . . . ?
C7 C6 N2 Cu1 179.0(3) . . . . ?
C7 C6 N2 C10 0.6(7) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C7 C8 C11 C12 -8.8(6) . . . . ?
C7 C8 C11 C15 171.2(5) . . . . ?
C8 C9 C10 N2 0.9(7) . . . . ?
C8 C11 C12 C13 -178.8(4) . . . . ?
C8 C11 C15 C14 178.4(4) . . . . ?
C9 C8 C11 C12 169.5(5) . . . . ?
C9 C8 C11 C15 -10.5(6) . . . . ?
C9 C10 N2 Cu1 -179.7(3) . . . . ?
C9 C10 N2 C6 -1.1(7) . . . . ?
C11 C8 C9 C10 -178.5(4) . . . . ?
C11 C12 C13 N3 0.3(7) . . . . ?
C12 C11 C15 C14 -1.6(6) . . . . ?
C12 C13 N3 Cu2 -177.7(3) . . . . ?
C12 C13 N3 C14 -1.4(7) . . . . ?
C15 C11 C12 C13 1.2(6) . . . . ?
C15 C14 N3 Cu2 177.3(3) . . . . ?
C15 C14 N3 C13 0.9(7) . . . . ?
C16 C17 C18 C3 -175.9(4) . . . 1_544 ?
C16 C17 C18 C19 1.3(6) . . . . ?
C17 C16 N4 Cu2 180.0(3) . . . . ?
C17 C16 N4 C20 0.2(6) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?
C18 C3 C4 C5 179.8(4) 1_566 . . . ?
C18 C19 C20 N4 -2.6(7) . . . . ?
C19 C20 N4 Cu2 -177.7(3) . . . . ?
C19 C20 N4 C16 2.0(7) . . . . ?
C21 C22 C23 C24 -105.3(4) . . . . ?
C21 C22 C23 O9 134.3(3) . . . . ?
C21 C22 O8 C25 132.3(3) . . . . ?
C22 C21 O3 P3 158.7(3) . . . . ?
C22 C23 C24 C25 -31.1(4) . . . . ?
C22 C23 C24 O10 -155.5(3) . . . . ?
C23 C22 O8 C25 9.6(4) . . . . ?
C23 C24 C25 N5 157.6(3) . . . . ?
C23 C24 C25 O8 38.6(4) . . . . ?
C24 C25 N5 C26 -62.7(6) . . . . ?
C24 C25 N5 C28 118.3(4) . . . . ?
C24 C25 O8 C22 -30.3(4) . . . . ?
C27 C28 N5 C25 179.3(4) . . . . ?
C27 C28 N5 C26 0.2(5) . . . . ?
C27 C28 N8 C30 0.8(7) . . . . ?
C27 C29 N7 C30 4.2(6) . . . . ?
C28 C27 C29 N7 -4.4(6) . . . . ?
C28 C27 C29 N9 172.6(4) . . . . ?
C28 C27 N6 C26 -0.3(5) . . . . ?
C29 C27 C28 N5 -177.5(4) . . . . ?
C29 C27 C28 N8 2.2(7) . . . . ?
C29 C27 N6 C26 176.8(5) . . . . ?
C31 C32 C33 C34 -155.6(3) . . . . ?
C31 C32 C33 O19 82.0(4) . . . . ?
C31 C32 O18 C35 145.2(3) . . . . ?
C32 C31 O14 P4 -159.9(3) . . . . ?
C32 C33 C34 C35 35.5(4) . . . . ?
C32 C33 C34 O20 -80.0(4) . . . . ?
C33 C32 O18 C35 21.3(4) . . . . ?
C33 C34 C35 N10 95.0(4) . . . . ?
C33 C34 C35 O18 -24.1(4) . . . . ?
C34 C35 N10 C36 -101.5(5) . . . . ?
C34 C35 N10 C38 83.8(5) . . . . ?
C34 C35 O18 C32 1.8(4) . . . . ?
C37 C38 N10 C35 176.5(4) . . . . ?
C37 C38 N10 C36 0.8(4) . . . . ?
C37 C38 N14 C40 -0.2(6) . . . . ?
C37 C39 N13 C40 -0.7(6) . . . . ?
C38 C37 C39 N12 -179.5(4) . . . . ?
C38 C37 C39 N13 0.6(6) . . . . ?
C38 C37 N11 C36 -0.5(5) . . . . ?
C39 C37 C38 N10 178.8(4) . . . . ?
C39 C37 C38 N14 -0.2(7) . . . . ?
C39 C37 N11 C36 -179.3(5) . . . . ?
N1 C1 C2 C3 -1.0(6) . . . . ?
N2 C6 C7 C8 0.2(7) . . . . ?
N3 C14 C15 C11 0.6(7) . . . . ?
N4 C16 C17 C18 -1.9(7) . . . . ?
N5 C25 O8 C22 -152.2(3) . . . . ?
N5 C26 N6 C27 0.4(5) . . . . ?
N5 C28 N8 C30 -179.7(4) . . . . ?
N6 C26 N5 C25 -179.5(4) . . . . ?
N6 C26 N5 C28 -0.4(5) . . . . ?
N6 C27 C28 N5 0.1(5) . . . . ?
N6 C27 C28 N8 179.7(4) . . . . ?
N6 C27 C29 N7 178.7(4) . . . . ?
N6 C27 C29 N9 -4.3(8) . . . . ?
N7 C30 N8 C28 -1.3(7) . . . . ?
N8 C28 N5 C25 -0.3(7) . . . . ?
N8 C28 N5 C26 -179.5(4) . . . . ?
N8 C30 N7 C29 -1.4(7) . . . . ?
N9 C29 N7 C30 -172.9(4) . . . . ?
N10 C35 O18 C32 -120.9(3) . . . . ?
N10 C36 N11 C37 1.0(5) . . . . ?
N10 C38 N14 C40 -179.0(4) . . . . ?
N11 C36 N10 C35 -176.7(4) . . . . ?
N11 C36 N10 C38 -1.2(5) . . . . ?
N11 C37 C38 N10 -0.2(5) . . . . ?
N11 C37 C38 N14 -179.2(4) . . . . ?
N11 C37 C39 N12 -0.8(8) . . . . ?
N11 C37 C39 N13 179.3(4) . . . . ?
N12 C39 N13 C40 179.4(4) . . . . ?
N13 C40 N14 C38 0.1(6) . . . . ?
N14 C38 N10 C35 -4.5(7) . . . . ?
N14 C38 N10 C36 179.8(4) . . . . ?
N14 C40 N13 C39 0.4(7) . . . . ?
O1 P3 O3 C21 -48.5(3) . . . . ?
O2 P3 O1 Cu1 111.0(3) . . . . ?
O2 P3 O3 C21 72.9(3) . . . . ?
O3 P3 O1 Cu1 -130.7(3) . . . . ?
O3 C21 C22 C23 50.7(5) . . . . ?
O3 C21 C22 O8 -68.0(4) . . . . ?
O4 P3 O1 Cu1 -17.5(3) . . . . ?
O4 P3 O3 C21 -169.6(3) . . . . ?
O8 C22 C23 C24 14.7(4) . . . . ?
O8 C22 C23 O9 -105.7(4) . . . . ?
O8 C25 N5 C26 54.4(6) . . . . ?
O8 C25 N5 C28 -124.5(4) . . . . ?
O9 C23 C24 C25 90.2(4) . . . . ?
O9 C23 C24 O10 -34.2(5) . . . . ?
O10 C24 C25 N5 -77.1(4) . . . . ?
O10 C24 C25 O8 163.9(3) . . . . ?
O11 P4 O14 C31 114.3(3) . . . . ?
O12 P4 O11 Cu2 4.1(3) . . . . ?
O12 P4 O14 C31 -126.8(3) . . . . ?
O13 P4 O11 Cu2 -122.8(2) . . . . ?
O13 P4 O14 C31 -7.6(4) . . . . ?
O14 P4 O11 Cu2 118.3(2) . . . . ?
O14 C31 C32 C33 57.0(4) . . . . ?
O14 C31 C32 O18 -60.3(4) . . . . ?
O18 C32 C33 C34 -35.3(4) . . . . ?
O18 C32 C33 O19 -157.6(3) . . . . ?
O18 C35 N10 C36 17.1(5) . . . . ?
O18 C35 N10 C38 -157.6(4) . . . . ?
O19 C33 C34 C35 156.7(3) . . . . ?
O19 C33 C34 O20 41.3(5) . . . . ?
O20 C34 C35 N10 -149.1(3) . . . . ?
O20 C34 C35 O18 91.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ????'
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2048599'
loop_
_audit_author_name
_audit_author_address
SWJ
;BIT
China
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H27 Cu N7 O15 P'
_chemical_formula_weight         699.99

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   11.2702(11)
_cell_length_b                   13.6834(13)
_cell_length_c                   19.7364(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3043.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod-shaped
_exptl_crystal_colour            blue-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.849
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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            34078
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.811
_diffrn_reflns_theta_max         26.783
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6503
_reflns_number_gt                5556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1390P)²+1.0541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2221 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6503
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1961
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
C1 C 0.7227(7) 0.7117(5) 0.5145(3) 0.0274(15) Uani 1 1 d . . . . .
H00F H 0.6445 0.7389 0.5253 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2319(6) 0.3789(6) 0.2260(3) 0.0266(14) Uani 1 1 d . . . . .
H00G H 0.2734 0.3834 0.1854 0.032 Uiso 1 1 calc R U . . .
C3 C 0.0435(6) 0.3707(5) 0.2822(3) 0.0237(12) Uani 1 1 d . . . . .
C4 C -0.0882(6) 0.3718(5) 0.2831(4) 0.0261(13) Uani 1 1 d . . . . .
C5 C -0.2767(7) 0.3803(8) 0.3411(4) 0.041(2) Uani 1 1 d . . . . .
H1 H -0.3178 0.3842 0.3818 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1102(6) 0.3803(6) 0.2233(4) 0.0271(14) Uani 1 1 d . . . . .
H2 H 0.0721 0.3878 0.1819 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7639(7) 0.7437(5) 0.4453(4) 0.0309(16) Uani 1 1 d . . . . .
H3 H 0.6959 0.7426 0.4144 0.037 Uiso 1 1 calc R U . . .
C8 C 0.9588(7) 0.6345(5) 0.3158(4) 0.0316(15) Uani 1 1 d . . . . .
C9 C 0.8490(7) 0.6608(6) 0.4256(4) 0.0307(15) Uani 1 1 d . . . . .
H4 H 0.9285 0.6769 0.4424 0.037 Uiso 1 1 calc R U . . .
C10 C -0.2759(7) 0.3665(7) 0.2264(4) 0.0332(17) Uani 1 1 d . . . . .
H5 H -0.3172 0.3612 0.1858 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7180(7) 0.6008(5) 0.5084(4) 0.0308(16) Uani 1 1 d . . . . .
H6 H 0.7403 0.5722 0.5521 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7642(7) 0.6343(7) 0.3071(4) 0.0360(17) Uani 1 1 d . . . . .
H7 H 0.6845 0.6357 0.3194 0.043 Uiso 1 1 calc R U . . .
C13 C -0.1542(6) 0.3659(7) 0.2235(4) 0.0317(16) Uani 1 1 d . . . . .
H8 H -0.1159 0.3616 0.1819 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2316(6) 0.3615(7) 0.3414(4) 0.0331(17) Uani 1 1 d . . . . .
H9 H 0.2728 0.3565 0.3821 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1099(6) 0.3585(7) 0.3426(4) 0.0338(17) Uani 1 1 d . . . . .
H10 H 0.0706 0.3483 0.3834 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6030(8) 0.5576(6) 0.4864(4) 0.0351(17) Uani 1 1 d . . . . .
H11 H 0.6108 0.4872 0.4828 0.042 Uiso 1 1 calc R U . . .
H12 H 0.5424 0.5717 0.5199 0.042 Uiso 1 1 calc R U . . .
C17 C -0.1523(6) 0.3811(8) 0.3423(4) 0.0371(18) Uani 1 1 d . . . . .
H13 H -0.1127 0.3881 0.3833 0.045 Uiso 1 1 calc R U . . .
N1 N -0.3389(5) 0.3739(4) 0.2829(3) 0.0269(12) Uani 1 1 d . . . . .
N2 N 0.8012(6) 0.6226(6) 0.2446(3) 0.0366(14) Uani 1 1 d . . . . .
N3 N 1.0716(6) 0.6362(6) 0.3393(4) 0.0409(16) Uani 1 1 d . . . . .
N4 N 1.1278(7) 0.6170(6) 0.2224(4) 0.0477(18) Uani 1 1 d . . . . .
O1 O 0.5684(5) 0.5970(4) 0.4225(3) 0.0363(13) Uani 1 1 d . . . . .
O2 O 0.8099(5) 0.5757(4) 0.4580(3) 0.0356(12) Uani 1 1 d . . . . .
O3 O 0.8195(7) 0.8353(4) 0.4401(3) 0.0518(18) Uani 1 1 d . . . . .
H14 H 0.8630 0.8437 0.4729 0.078 Uiso 1 1 calc R U . . .
O4 O 0.4837(8) 0.5107(5) 0.2152(4) 0.0646(19) Uani 1 1 d . . . . .
H15 H 0.5165 0.5764 0.2357 0.097 Uiso 1 1 d R U . . .
H16 H 0.4023 0.5397 0.1992 0.097 Uiso 1 1 d R U . . .
O5 O 0.6867(8) 0.5796(7) 0.1250(4) 0.077(3) Uani 1 1 d . . . . .
Cu1 Cu 0.47750(7) 0.37212(6) 0.28526(4) 0.0234(2) Uani 1 1 d . . . . .
O6 O 0.4954(9) 0.3873(9) 0.0848(4) 0.101(4) Uani 1 1 d . . . . .
P1 P 0.45171(15) 0.55551(13) 0.38444(9) 0.0251(4) Uani 1 1 d . . . . .
O7 O 0.4447(5) 0.6176(4) 0.3223(3) 0.0406(13) Uani 1 1 d . . . . .
O8 O 0.4706(5) 0.2947(4) 0.2005(3) 0.0347(11) Uani 1 1 d . . . . .
H17 H 0.5202 0.2438 0.2011 0.052 Uiso 1 1 d R U . . .
H18 H 0.4974 0.3286 0.1650 0.052 Uiso 1 1 d R U . . .
N5 N 0.2941(5) 0.3716(4) 0.2828(3) 0.0256(11) Uani 1 1 d . . . . .
O9 O 0.4749(5) 0.4480(3) 0.3698(2) 0.0261(10) Uani 1 1 d . . . . .
O10 O 0.8062(6) 0.7326(4) 0.5659(3) 0.0422(14) Uani 1 1 d . . . . .
H19 H 0.8190 0.7916 0.5669 0.063 Uiso 1 1 calc R U . . .
O11 O 0.3492(5) 0.5682(5) 0.4331(3) 0.0433(14) Uani 1 1 d . . . . .
N6 N 0.8562(6) 0.6444(5) 0.3525(3) 0.0315(14) Uani 1 1 d . . . . .
N7 N 0.9896(9) 0.6045(8) 0.1338(4) 0.068(3) Uani 1 1 d . . . . .
H20 H 1.0465 0.5995 0.1050 0.082 Uiso 1 1 calc R U . . .
H21 H 0.9171 0.6031 0.1201 0.082 Uiso 1 1 calc R U . . .
O12 O 0.1109(9) 0.5376(9) 0.4689(5) 0.091(3) Uani 1 1 d . . . . .
O13 O 0.4897(7) 0.2323(5) 0.3535(4) 0.0610(19) Uani 1 1 d . . . . .
H22 H 0.4668 0.2438 0.3967 0.091 Uiso 1 1 d R U . . .
H23 H 0.5656 0.2126 0.3591 0.091 Uiso 1 1 d R U . . .
C18 C 0.9243(7) 0.6221(6) 0.2493(4) 0.0341(16) Uani 1 1 d . . . . .
C19 C 1.0142(9) 0.6148(6) 0.2010(4) 0.0420(19) Uani 1 1 d . . . . .
O14 O 0.3160(8) 0.6075(10) 0.1336(4) 0.095(3) Uani 1 1 d . . . . .
C20 C 1.1476(8) 0.6278(7) 0.2893(5) 0.046(2) Uani 1 1 d . . . . .
H24 H 1.2271 0.6295 0.3020 0.056 Uiso 1 1 calc R U . . .
O15 O 0.1592(13) 0.6076(13) 0.0190(6) 0.146(6) 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
C1 O10 1.413(9) . ?
C1 C7 1.506(10) . ?
C1 C11 1.524(10) . ?
C1 H00F 0.9800 . ?
C2 N5 1.325(9) . ?
C2 C6 1.373(10) . ?
C2 H00G 0.9300 . ?
C3 C6 1.389(9) . ?
C3 C15 1.417(10) . ?
C3 C4 1.485(9) . ?
C4 C17 1.379(10) . ?
C4 C13 1.394(10) . ?
C5 N1 1.347(10) . ?
C5 C17 1.402(10) . ?
C5 H1 0.9300 . ?
C6 H2 0.9300 . ?
C7 O3 1.405(9) . ?
C7 C9 1.536(11) . ?
C7 H3 0.9800 . ?
C8 N3 1.353(10) . ?
C8 N6 1.372(10) . ?
C8 C18 1.379(11) . ?
C9 O2 1.401(9) . ?
C9 N6 1.462(9) . ?
C9 H4 0.9800 . ?
C10 N1 1.326(9) . ?
C10 C13 1.372(10) . ?
C10 H5 0.9300 . ?
C11 O2 1.476(10) . ?
C11 C16 1.489(11) . ?
C11 H6 0.9800 . ?
C12 N2 1.311(10) . ?
C12 N6 1.377(10) . ?
C12 H7 0.9300 . ?
C13 H8 0.9300 . ?
C14 N5 1.362(9) . ?
C14 C15 1.372(11) . ?
C14 H9 0.9300 . ?
C15 H10 0.9300 . ?
C16 O1 1.425(9) . ?
C16 H11 0.9700 . ?
C16 H12 0.9700 . ?
C17 H13 0.9300 . ?
N1 Cu1 2.070(6) 1_455 ?
N2 C18 1.391(11) . ?
N3 C20 1.312(11) . ?
N4 C19 1.348(13) . ?
N4 C20 1.348(13) . ?
O1 P1 1.617(5) . ?
O3 H14 0.8200 . ?
O4 Cu1 2.347(8) . ?
O4 H15 1.0534 . ?
O4 H16 1.0478 . ?
Cu1 O9 1.966(4) . ?
Cu1 O8 1.982(5) . ?
Cu1 N5 2.067(5) . ?
Cu1 N1 2.070(6) 1_655 ?
Cu1 O13 2.344(7) . ?
P1 O7 1.494(6) . ?
P1 O11 1.513(6) . ?
P1 O9 1.522(5) . ?
O8 H17 0.8931 . ?
O8 H18 0.8920 . ?
O10 H19 0.8200 . ?
N7 C19 1.364(11) . ?
N7 H20 0.8600 . ?
N7 H21 0.8600 . ?
O13 H22 0.9040 . ?
O13 H23 0.9030 . ?
C18 C19 1.394(11) . ?
C20 H24 0.9300 . ?

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
O10 C1 C7 112.7(6) . . ?
O10 C1 C11 106.3(6) . . ?
C7 C1 C11 103.2(6) . . ?
O10 C1 H00F 111.4 . . ?
C7 C1 H00F 111.4 . . ?
C11 C1 H00F 111.4 . . ?
N5 C2 C6 124.2(6) . . ?
N5 C2 H00G 117.9 . . ?
C6 C2 H00G 117.9 . . ?
C6 C3 C15 115.4(6) . . ?
C6 C3 C4 123.4(6) . . ?
C15 C3 C4 121.3(6) . . ?
C17 C4 C13 116.1(6) . . ?
C17 C4 C3 122.3(6) . . ?
C13 C4 C3 121.5(6) . . ?
N1 C5 C17 122.4(7) . . ?
N1 C5 H1 118.8 . . ?
C17 C5 H1 118.8 . . ?
C2 C6 C3 120.5(6) . . ?
C2 C6 H2 119.8 . . ?
C3 C6 H2 119.8 . . ?
O3 C7 C1 117.6(6) . . ?
O3 C7 C9 111.2(7) . . ?
C1 C7 C9 102.0(6) . . ?
O3 C7 H3 108.5 . . ?
C1 C7 H3 108.5 . . ?
C9 C7 H3 108.5 . . ?
N3 C8 N6 127.5(7) . . ?
N3 C8 C18 126.4(7) . . ?
N6 C8 C18 106.1(6) . . ?
O2 C9 N6 109.9(6) . . ?
O2 C9 C7 107.5(6) . . ?
N6 C9 C7 113.5(6) . . ?
O2 C9 H4 108.6 . . ?
N6 C9 H4 108.6 . . ?
C7 C9 H4 108.6 . . ?
N1 C10 C13 124.8(7) . . ?
N1 C10 H5 117.6 . . ?
C13 C10 H5 117.6 . . ?
O2 C11 C16 108.8(6) . . ?
O2 C11 C1 105.1(6) . . ?
C16 C11 C1 116.6(7) . . ?
O2 C11 H6 108.7 . . ?
C16 C11 H6 108.7 . . ?
C1 C11 H6 108.7 . . ?
N2 C12 N6 112.6(7) . . ?
N2 C12 H7 123.7 . . ?
N6 C12 H7 123.7 . . ?
C10 C13 C4 119.9(7) . . ?
C10 C13 H8 120.1 . . ?
C4 C13 H8 120.1 . . ?
N5 C14 C15 122.2(7) . . ?
N5 C14 H9 118.9 . . ?
C15 C14 H9 118.9 . . ?
C14 C15 C3 120.7(7) . . ?
C14 C15 H10 119.6 . . ?
C3 C15 H10 119.6 . . ?
O1 C16 C11 110.2(6) . . ?
O1 C16 H11 109.6 . . ?
C11 C16 H11 109.6 . . ?
O1 C16 H12 109.6 . . ?
C11 C16 H12 109.6 . . ?
H11 C16 H12 108.1 . . ?
C4 C17 C5 120.6(7) . . ?
C4 C17 H13 119.7 . . ?
C5 C17 H13 119.7 . . ?
C10 N1 C5 116.3(6) . . ?
C10 N1 Cu1 123.6(5) . 1_455 ?
C5 N1 Cu1 120.1(5) . 1_455 ?
C12 N2 C18 104.8(6) . . ?
C20 N3 C8 110.7(7) . . ?
C19 N4 C20 117.8(8) . . ?
C16 O1 P1 120.1(5) . . ?
C9 O2 C11 109.6(5) . . ?
C7 O3 H14 109.5 . . ?
Cu1 O4 H15 118.3 . . ?
Cu1 O4 H16 117.2 . . ?
H15 O4 H16 95.7 . . ?
O9 Cu1 O8 176.9(2) . . ?
O9 Cu1 N5 90.4(2) . . ?
O8 Cu1 N5 86.5(2) . . ?
O9 Cu1 N1 91.6(2) . 1_655 ?
O8 Cu1 N1 91.5(2) . 1_655 ?
N5 Cu1 N1 177.3(2) . 1_655 ?
O9 Cu1 O13 86.8(2) . . ?
O8 Cu1 O13 92.9(3) . . ?
N5 Cu1 O13 94.0(3) . . ?
N1 Cu1 O13 87.9(3) 1_655 . ?
O9 Cu1 O4 94.2(2) . . ?
O8 Cu1 O4 86.3(2) . . ?
N5 Cu1 O4 91.1(3) . . ?
N1 Cu1 O4 87.0(3) 1_655 . ?
O13 Cu1 O4 174.8(3) . . ?
O7 P1 O11 114.6(4) . . ?
O7 P1 O9 113.8(3) . . ?
O11 P1 O9 111.3(3) . . ?
O7 P1 O1 103.0(3) . . ?
O11 P1 O1 106.6(3) . . ?
O9 P1 O1 106.7(3) . . ?
Cu1 O8 H17 112.4 . . ?
Cu1 O8 H18 111.8 . . ?
H17 O8 H18 101.9 . . ?
C2 N5 C14 116.9(6) . . ?
C2 N5 Cu1 123.3(5) . . ?
C14 N5 Cu1 119.8(5) . . ?
P1 O9 Cu1 132.4(3) . . ?
C1 O10 H19 109.5 . . ?
C8 N6 C12 106.3(6) . . ?
C8 N6 C9 125.6(6) . . ?
C12 N6 C9 128.0(7) . . ?
C19 N7 H20 120.0 . . ?
C19 N7 H21 120.0 . . ?
H20 N7 H21 120.0 . . ?
Cu1 O13 H22 112.5 . . ?
Cu1 O13 H23 111.7 . . ?
H22 O13 H23 102.0 . . ?
C8 C18 N2 110.1(6) . . ?
C8 C18 C19 117.0(8) . . ?
N2 C18 C19 132.9(8) . . ?
N4 C19 N7 120.0(9) . . ?
N4 C19 C18 118.4(8) . . ?
N7 C19 C18 121.7(10) . . ?
N3 C20 N4 129.6(9) . . ?
N3 C20 H24 115.2 . . ?
N4 C20 H24 115.2 . . ?

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
C6 C3 C4 C17 -167.1(8) . . . . ?
C15 C3 C4 C17 13.5(12) . . . . ?
C6 C3 C4 C13 11.2(13) . . . . ?
C15 C3 C4 C13 -168.2(8) . . . . ?
N5 C2 C6 C3 -2.2(13) . . . . ?
C15 C3 C6 C2 -0.7(11) . . . . ?
C4 C3 C6 C2 179.8(7) . . . . ?
O10 C1 C7 O3 -42.4(10) . . . . ?
C11 C1 C7 O3 -156.7(7) . . . . ?
O10 C1 C7 C9 79.5(7) . . . . ?
C11 C1 C7 C9 -34.8(7) . . . . ?
O3 C7 C9 O2 155.2(6) . . . . ?
C1 C7 C9 O2 29.0(7) . . . . ?
O3 C7 C9 N6 -83.1(8) . . . . ?
C1 C7 C9 N6 150.8(6) . . . . ?
O10 C1 C11 O2 -89.4(7) . . . . ?
C7 C1 C11 O2 29.4(7) . . . . ?
O10 C1 C11 C16 150.0(6) . . . . ?
C7 C1 C11 C16 -91.2(7) . . . . ?
N1 C10 C13 C4 1.2(15) . . . . ?
C17 C4 C13 C10 -2.0(12) . . . . ?
C3 C4 C13 C10 179.5(7) . . . . ?
N5 C14 C15 C3 -3.1(14) . . . . ?
C6 C3 C15 C14 3.2(11) . . . . ?
C4 C3 C15 C14 -177.3(8) . . . . ?
O2 C11 C16 O1 -61.2(8) . . . . ?
C1 C11 C16 O1 57.4(9) . . . . ?
C13 C4 C17 C5 2.6(13) . . . . ?
C3 C4 C17 C5 -178.9(9) . . . . ?
N1 C5 C17 C4 -2.4(16) . . . . ?
C13 C10 N1 C5 -0.8(13) . . . . ?
C13 C10 N1 Cu1 -178.9(7) . . . 1_455 ?
C17 C5 N1 C10 1.3(13) . . . . ?
C17 C5 N1 Cu1 179.6(8) . . . 1_455 ?
N6 C12 N2 C18 1.7(10) . . . . ?
N6 C8 N3 C20 -177.9(8) . . . . ?
C18 C8 N3 C20 2.4(13) . . . . ?
C11 C16 O1 P1 175.0(5) . . . . ?
N6 C9 O2 C11 -134.9(6) . . . . ?
C7 C9 O2 C11 -10.9(8) . . . . ?
C16 C11 O2 C9 114.0(7) . . . . ?
C1 C11 O2 C9 -11.6(8) . . . . ?
C16 O1 P1 O7 177.9(6) . . . . ?
C16 O1 P1 O11 56.9(7) . . . . ?
C16 O1 P1 O9 -62.1(6) . . . . ?
C6 C2 N5 C14 2.4(11) . . . . ?
C6 C2 N5 Cu1 -178.9(6) . . . . ?
C15 C14 N5 C2 0.3(12) . . . . ?
C15 C14 N5 Cu1 -178.5(7) . . . . ?
O7 P1 O9 Cu1 -9.0(5) . . . . ?
O11 P1 O9 Cu1 122.2(4) . . . . ?
O1 P1 O9 Cu1 -121.9(4) . . . . ?
N3 C8 N6 C12 -177.9(8) . . . . ?
C18 C8 N6 C12 1.9(9) . . . . ?
N3 C8 N6 C9 1.3(13) . . . . ?
C18 C8 N6 C9 -178.9(7) . . . . ?
N2 C12 N6 C8 -2.4(10) . . . . ?
N2 C12 N6 C9 178.5(8) . . . . ?
O2 C9 N6 C8 -107.3(8) . . . . ?
C7 C9 N6 C8 132.3(8) . . . . ?
O2 C9 N6 C12 71.7(10) . . . . ?
C7 C9 N6 C12 -48.7(11) . . . . ?
N3 C8 C18 N2 178.8(8) . . . . ?
N6 C8 C18 N2 -1.0(9) . . . . ?
N3 C8 C18 C19 -3.0(13) . . . . ?
N6 C8 C18 C19 177.2(7) . . . . ?
C12 N2 C18 C8 -0.4(10) . . . . ?
C12 N2 C18 C19 -178.2(9) . . . . ?
C20 N4 C19 N7 179.7(10) . . . . ?
C20 N4 C19 C18 -1.0(12) . . . . ?
C8 C18 C19 N4 2.1(11) . . . . ?
N2 C18 C19 N4 179.7(9) . . . . ?
C8 C18 C19 N7 -178.5(9) . . . . ?
N2 C18 C19 N7 -0.9(15) . . . . ?
C8 N3 C20 N4 -1.0(15) . . . . ?
C19 N4 C20 N3 0.5(17) . . . . ?

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
C5 H1 O9 0.93 2.50 3.002(9) 113.7 1_455
C7 H3 O1 0.98 2.46 3.015(9) 115.4 .
C10 H5 O8 0.93 2.57 3.063(9) 113.2 1_455
C11 H6 O5 0.98 2.66 3.542(12) 150.3 2_665
C12 H7 O1 0.93 2.48 3.212(10) 136.1 .
O3 H14 O10 0.82 2.47 2.856(9) 110.2 .
O3 H14 O11 0.82 2.22 2.848(9) 133.9 4_566
O4 H15 O7 1.05 1.97 2.607(9) 115.6 .
O4 H16 O14 1.05 1.87 2.815(13) 148.6 .
O8 H17 O7 0.89 1.83 2.644(8) 150.2 3_645
O8 H18 O6 0.89 1.78 2.626(11) 158.4 .
O10 H19 O11 0.82 1.95 2.768(9) 178.7 4_566
N7 H20 O15 0.86 2.12 2.964(14) 166.1 1_655
N7 H21 O5 0.86 2.62 3.435(15) 158.9 .
O13 H23 O14 0.90 1.97 2.788(13) 150.4 3_645
C20 H24 O7 0.93 2.49 3.413(11) 171.9 1_655

_refine_diff_density_max         1.882
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.187

_shelxl_version_number           2014-3



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ?? ?'
