# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2-Cu2_L8_2
_database_code_depnum_ccdc_archive 'CCDC 1511426'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H71 Cu2 N5'
_chemical_formula_sum            'C53 H71 Cu2 N5'
_chemical_formula_weight         905.22

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   13.4277(8)
_cell_length_b                   13.8080(7)
_cell_length_c                   14.3150(8)
_cell_angle_alpha                99.766(4)
_cell_angle_beta                 110.966(6)
_cell_angle_gamma                92.373(4)
_cell_volume                     2427.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3590
_cell_measurement_theta_min      2.9440
_cell_measurement_theta_max      26.9970

_exptl_crystal_description       tablets
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.916
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            14438
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         28.155
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14438
_reflns_number_gt                8427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          'Refined as a 2-component twin., Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14438
_refine_ls_number_parameters     570
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_restrained_S_all      0.818
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45596(3) 0.38702(2) 0.21109(2) 0.02583(11) Uani 1 1 d . . . . .
Cu2 Cu 0.14643(3) 0.73304(2) 0.22855(2) 0.02733(11) Uani 1 1 d . . . . .
N1 N 0.42891(18) 0.25813(14) 0.12451(17) 0.0227(6) Uani 1 1 d . . . . .
C1 C 0.3670(2) 0.24197(19) 0.0266(2) 0.0253(7) Uani 1 1 d . . . . .
C2 C 0.3201(2) 0.31540(19) -0.0254(2) 0.0253(7) Uani 1 1 d . . . . .
H2A H 0.2761 0.2929 -0.0953 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3285(2) 0.4167(2) 0.0104(2) 0.0248(7) Uani 1 1 d . . . . .
N3 N 0.38315(17) 0.45994(15) 0.10744(16) 0.0229(6) Uani 1 1 d . . . . .
C4 C 0.3426(2) 0.13734(18) -0.0352(2) 0.0348(8) Uani 1 1 d . . . . .
H4A H 0.4100 0.1100 -0.0308 0.052 Uiso 1 1 calc R U . . .
H4B H 0.2996 0.1380 -0.1067 0.052 Uiso 1 1 calc R U . . .
H4C H 0.3024 0.0964 -0.0081 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2712(2) 0.4776(2) -0.0663(2) 0.0360(8) Uani 1 1 d . . . . .
H5A H 0.2292 0.4337 -0.1315 0.054 Uiso 1 1 calc R U . . .
H5B H 0.3240 0.5222 -0.0759 0.054 Uiso 1 1 calc R U . . .
H5C H 0.2232 0.5166 -0.0415 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3960(2) 0.56562(19) 0.1361(2) 0.0239(7) Uani 1 1 d . . . . .
N7 N 0.34388(17) 0.60359(15) 0.19586(16) 0.0221(5) Uani 1 1 d . . . . .
C8 C 0.3589(2) 0.70241(19) 0.2266(2) 0.0242(7) Uani 1 1 d . . . . .
C9 C 0.4205(2) 0.7639(2) 0.1982(2) 0.0331(8) Uani 1 1 d . . . . .
H9A H 0.4254 0.8336 0.2187 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4755(2) 0.7227(2) 0.1391(2) 0.0356(7) Uani 1 1 d . . . . .
H10A H 0.5208 0.7634 0.1201 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4638(2) 0.6212(2) 0.1082(2) 0.0318(8) Uani 1 1 d . . . . .
H11A H 0.5017 0.5905 0.0685 0.038 Uiso 1 1 calc R U . . .
N12 N 0.30109(18) 0.74170(15) 0.28868(17) 0.0269(6) Uani 1 1 d . . . . .
C12 C 0.3567(2) 0.7893(2) 0.3837(2) 0.0348(8) Uani 1 1 d . . . . .
C13 C 0.3081(3) 0.8351(2) 0.4485(2) 0.0449(10) Uani 1 1 d . . . . .
H13A H 0.3565 0.8658 0.5148 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2005(3) 0.8429(2) 0.4316(2) 0.0410(9) Uani 1 1 d . . . . .
N14 N 0.12096(19) 0.80755(16) 0.34325(17) 0.0279(6) Uani 1 1 d . . . . .
C15 C 0.4766(2) 0.7908(2) 0.4303(2) 0.0491(10) Uani 1 1 d . . . . .
H15A H 0.4964 0.7241 0.4150 0.074 Uiso 1 1 calc R U . . .
H15B H 0.5010 0.8132 0.5044 0.074 Uiso 1 1 calc R U . . .
H15C H 0.5106 0.8360 0.4019 0.074 Uiso 1 1 calc R U . . .
C16 C 0.1765(3) 0.8914(3) 0.5234(2) 0.0655(12) Uani 1 1 d . . . . .
H16A H 0.1739 0.8422 0.5648 0.098 Uiso 1 1 calc R U . . .
H16B H 0.1071 0.9179 0.5003 0.098 Uiso 1 1 calc R U . . .
H16C H 0.2329 0.9452 0.5646 0.098 Uiso 1 1 calc R U . . .
C17 C 0.4717(2) 0.17568(18) 0.16949(19) 0.0247(7) Uani 1 1 d . . . . .
C18 C 0.5737(2) 0.15154(19) 0.1729(2) 0.0267(7) Uani 1 1 d . . . . .
C19 C 0.6150(3) 0.0752(2) 0.2219(2) 0.0355(8) Uani 1 1 d . . . . .
H19A H 0.6836 0.0574 0.2250 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5595(3) 0.0252(2) 0.2659(2) 0.0377(8) Uani 1 1 d . . . . .
H20A H 0.5901 -0.0263 0.2993 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4596(3) 0.0488(2) 0.2620(2) 0.0355(8) Uani 1 1 d . . . . .
H21A H 0.4222 0.0142 0.2937 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4130(2) 0.1231(2) 0.2118(2) 0.0283(7) Uani 1 1 d . . . . .
C23 C 0.6369(2) 0.2023(2) 0.1227(2) 0.0337(8) Uani 1 1 d . . . . .
H23A H 0.5954 0.2554 0.0928 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7478(3) 0.2506(2) 0.1976(2) 0.0463(9) Uani 1 1 d . . . . .
H24A H 0.7401 0.2963 0.2543 0.070 Uiso 1 1 calc R U . . .
H24B H 0.7825 0.2872 0.1623 0.070 Uiso 1 1 calc R U . . .
H24C H 0.7920 0.1994 0.2240 0.070 Uiso 1 1 calc R U . . .
C25 C 0.6518(3) 0.1300(2) 0.0356(2) 0.0447(9) Uani 1 1 d . . . . .
H25A H 0.6974 0.0803 0.0638 0.067 Uiso 1 1 calc R U . . .
H25B H 0.6859 0.1665 -0.0002 0.067 Uiso 1 1 calc R U . . .
H25C H 0.5817 0.0972 -0.0124 0.067 Uiso 1 1 calc R U . . .
C26 C 0.2992(2) 0.1426(2) 0.2008(2) 0.0390(8) Uani 1 1 d . . . . .
H26A H 0.2771 0.1914 0.1550 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2206(3) 0.0486(3) 0.1503(3) 0.0648(11) Uani 1 1 d . . . . .
H27A H 0.2270 0.0200 0.0854 0.097 Uiso 1 1 calc R U . . .
H27B H 0.1472 0.0650 0.1376 0.097 Uiso 1 1 calc R U . . .
H27C H 0.2373 0.0007 0.1955 0.097 Uiso 1 1 calc R U . . .
C28 C 0.2903(3) 0.1871(3) 0.3013(3) 0.0702(12) Uani 1 1 d . . . . .
H28A H 0.3138 0.1419 0.3489 0.105 Uiso 1 1 calc R U . . .
H28B H 0.2155 0.1979 0.2899 0.105 Uiso 1 1 calc R U . . .
H28C H 0.3358 0.2504 0.3301 0.105 Uiso 1 1 calc R U . . .
C29 C 0.0127(2) 0.8130(2) 0.33765(19) 0.0275(7) Uani 1 1 d . . . . .
C30 C -0.0381(3) 0.7375(2) 0.3637(2) 0.0336(8) Uani 1 1 d . . . . .
C31 C -0.1446(3) 0.7406(2) 0.3538(2) 0.0399(9) Uani 1 1 d . . . . .
H31A H -0.1803 0.6884 0.3695 0.048 Uiso 1 1 calc R U . . .
C32 C -0.1990(3) 0.8189(2) 0.3216(2) 0.0390(9) Uani 1 1 d . . . . .
H32A H -0.2716 0.8209 0.3154 0.047 Uiso 1 1 calc R U . . .
C33 C -0.1473(3) 0.8935(2) 0.2985(2) 0.0331(8) Uani 1 1 d . . . . .
H33A H -0.1849 0.9477 0.2776 0.040 Uiso 1 1 calc R U . . .
C34 C -0.0417(2) 0.8928(2) 0.3045(2) 0.0297(8) Uani 1 1 d . . . . .
C35 C 0.0215(3) 0.6525(2) 0.4053(2) 0.0389(8) Uani 1 1 d . . . . .
H35A H 0.0991 0.6690 0.4181 0.047 Uiso 1 1 calc R U . . .
C36 C 0.0138(3) 0.6415(2) 0.5062(2) 0.0629(12) Uani 1 1 d . . . . .
H36A H 0.0392 0.7046 0.5548 0.094 Uiso 1 1 calc R U . . .
H36B H 0.0581 0.5906 0.5333 0.094 Uiso 1 1 calc R U . . .
H36C H -0.0611 0.6220 0.4956 0.094 Uiso 1 1 calc R U . . .
C37 C -0.0173(3) 0.5552(2) 0.3278(2) 0.0492(10) Uani 1 1 d . . . . .
H37A H -0.0938 0.5378 0.3122 0.074 Uiso 1 1 calc R U . . .
H37B H 0.0233 0.5029 0.3563 0.074 Uiso 1 1 calc R U . . .
H37C H -0.0064 0.5625 0.2651 0.074 Uiso 1 1 calc R U . . .
C38 C 0.0131(3) 0.9773(2) 0.2800(2) 0.0404(9) Uani 1 1 d . . . . .
H38A H 0.0797 0.9546 0.2716 0.049 Uiso 1 1 calc R U . . .
C39 C -0.0542(3) 1.0074(2) 0.1816(3) 0.0664(12) Uani 1 1 d . . . . .
H39A H -0.0722 0.9506 0.1250 0.100 Uiso 1 1 calc R U . . .
H39B H -0.0136 1.0610 0.1689 0.100 Uiso 1 1 calc R U . . .
H39C H -0.1204 1.0301 0.1873 0.100 Uiso 1 1 calc R U . . .
C40 C 0.0471(4) 1.0681(3) 0.3647(3) 0.120(2) Uani 1 1 d . . . . .
H40A H -0.0163 1.0913 0.3764 0.180 Uiso 1 1 calc R U . . .
H40B H 0.0825 1.1204 0.3452 0.180 Uiso 1 1 calc R U . . .
H40C H 0.0970 1.0515 0.4275 0.180 Uiso 1 1 calc R U . . .
C41 C 0.5374(3) 0.3874(2) 0.3605(2) 0.0308(8) Uani 1 1 d D . . . .
H41 H 0.4954(15) 0.3416(12) 0.3834(16) 0.030(8) Uiso 1 1 d D . . . .
C42 C 0.5096(3) 0.4804(2) 0.3466(2) 0.0294(8) Uani 1 1 d D . . . .
H42 H 0.4433(10) 0.5065(16) 0.3525(17) 0.031(7) Uiso 1 1 d D . . . .
C43 C 0.6114(2) 0.5455(2) 0.3716(2) 0.0356(8) Uani 1 1 d . . . . .
H43A H 0.6039 0.6066 0.3419 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6677(3) 0.5615(2) 0.4891(2) 0.0451(9) Uani 1 1 d . . . . .
H44A H 0.6181 0.5833 0.5236 0.054 Uiso 1 1 calc R U . . .
H44B H 0.7316 0.6109 0.5143 0.054 Uiso 1 1 calc R U . . .
C45 C 0.6999(3) 0.4573(2) 0.5062(2) 0.0462(9) Uani 1 1 d . . . . .
H45A H 0.7786 0.4588 0.5394 0.055 Uiso 1 1 calc R U . . .
H45B H 0.6649 0.4310 0.5484 0.055 Uiso 1 1 calc R U . . .
C46 C 0.6582(2) 0.3952(2) 0.3962(2) 0.0360(8) Uani 1 1 d . . . . .
H46A H 0.6896 0.3314 0.3873 0.043 Uiso 1 1 calc R U . . .
C47 C 0.6811(3) 0.4714(2) 0.3390(2) 0.0408(9) Uani 1 1 d . . . . .
H47A H 0.6544 0.4470 0.2643 0.049 Uiso 1 1 calc R U . . .
H47B H 0.7579 0.4975 0.3650 0.049 Uiso 1 1 calc R U . . .
C51 C 0.0092(2) 0.6797(2) 0.1075(2) 0.0301(7) Uani 1 1 d D . . . .
H51 H -0.0374(15) 0.6385(13) 0.1302(16) 0.034(8) Uiso 1 1 d D . . . .
C52 C 0.0977(2) 0.6450(2) 0.0908(2) 0.0270(7) Uani 1 1 d D . . . .
H52 H 0.1256(18) 0.5817(9) 0.1079(16) 0.027(7) Uiso 1 1 d D . . . .
C53 C 0.1102(2) 0.6912(2) 0.0070(2) 0.0340(8) Uani 1 1 d . . . . .
H53A H 0.1831 0.6937 0.0030 0.041 Uiso 1 1 calc R U . . .
C54 C 0.0153(2) 0.6379(2) -0.0915(2) 0.0435(9) Uani 1 1 d . . . . .
H54A H 0.0216 0.6565 -0.1532 0.052 Uiso 1 1 calc R U . . .
H54B H 0.0125 0.5652 -0.0987 0.052 Uiso 1 1 calc R U . . .
C55 C -0.0834(3) 0.6757(2) -0.0740(2) 0.0489(9) Uani 1 1 d . . . . .
H55A H -0.1323 0.6205 -0.0729 0.059 Uiso 1 1 calc R U . . .
H55B H -0.1232 0.7119 -0.1274 0.059 Uiso 1 1 calc R U . . .
C56 C -0.0340(3) 0.7459(2) 0.0324(2) 0.0425(9) Uani 1 1 d . . . . .
H56A H -0.0816 0.7941 0.0491 0.051 Uiso 1 1 calc R U . . .
C57 C 0.0677(3) 0.7910(2) 0.0261(2) 0.0452(9) Uani 1 1 d . . . . .
H57A H 0.1146 0.8349 0.0906 0.054 Uiso 1 1 calc R U . . .
H57B H 0.0535 0.8259 -0.0316 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.9265(19) . ?
Cu1 N3 1.929(2) . ?
Cu1 C42 2.005(3) . ?
Cu1 C41 2.023(3) . ?
Cu2 N14 1.931(2) . ?
Cu2 N12 1.932(2) . ?
Cu2 C52 1.997(3) . ?
Cu2 C51 2.027(3) . ?
N1 C1 1.323(3) . ?
N1 C17 1.442(3) . ?
C1 C2 1.398(4) . ?
C1 C4 1.516(3) . ?
C2 C3 1.391(3) . ?
C3 N3 1.333(3) . ?
C3 C5 1.506(4) . ?
N3 C6 1.433(3) . ?
C6 N7 1.342(3) . ?
C6 C11 1.373(4) . ?
N7 C8 1.344(3) . ?
C8 C9 1.368(4) . ?
C8 N12 1.432(3) . ?
C9 C10 1.379(4) . ?
C10 C11 1.381(4) . ?
N12 C12 1.330(3) . ?
C12 C13 1.397(4) . ?
C12 C15 1.504(4) . ?
C13 C14 1.389(4) . ?
C14 N14 1.326(3) . ?
C14 C16 1.518(4) . ?
N14 C29 1.433(3) . ?
C17 C22 1.399(4) . ?
C17 C18 1.409(4) . ?
C18 C19 1.390(4) . ?
C18 C23 1.512(4) . ?
C19 C20 1.367(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.393(4) . ?
C22 C26 1.519(4) . ?
C23 C24 1.532(4) . ?
C23 C25 1.538(4) . ?
C26 C28 1.513(4) . ?
C26 C27 1.531(4) . ?
C29 C30 1.396(4) . ?
C29 C34 1.403(4) . ?
C30 C31 1.388(4) . ?
C30 C35 1.532(4) . ?
C31 C32 1.381(4) . ?
C32 C33 1.369(4) . ?
C33 C34 1.389(4) . ?
C34 C38 1.510(4) . ?
C35 C36 1.517(4) . ?
C35 C37 1.527(4) . ?
C38 C39 1.514(4) . ?
C38 C40 1.514(4) . ?
C41 C42 1.378(4) . ?
C41 C46 1.509(4) . ?
C42 C43 1.499(4) . ?
C43 C47 1.539(4) . ?
C43 C44 1.549(4) . ?
C44 C45 1.552(4) . ?
C45 C46 1.549(4) . ?
C46 C47 1.522(4) . ?
C51 C52 1.382(4) . ?
C51 C56 1.503(4) . ?
C52 C53 1.506(4) . ?
C53 C57 1.532(4) . ?
C53 C54 1.562(4) . ?
C54 C55 1.531(4) . ?
C55 C56 1.556(4) . ?
C56 C57 1.516(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 98.00(9) . . ?
N1 Cu1 C42 153.61(11) . . ?
N3 Cu1 C42 108.21(10) . . ?
N1 Cu1 C41 113.72(10) . . ?
N3 Cu1 C41 148.22(10) . . ?
C42 Cu1 C41 40.01(11) . . ?
N14 Cu2 N12 98.61(9) . . ?
N14 Cu2 C52 152.69(11) . . ?
N12 Cu2 C52 108.26(10) . . ?
N14 Cu2 C51 112.96(11) . . ?
N12 Cu2 C51 148.38(10) . . ?
C52 Cu2 C51 40.15(11) . . ?
C1 N1 C17 119.1(2) . . ?
C1 N1 Cu1 122.01(17) . . ?
C17 N1 Cu1 118.80(16) . . ?
N1 C1 C2 124.5(2) . . ?
N1 C1 C4 119.2(2) . . ?
C2 C1 C4 116.3(2) . . ?
C3 C2 C1 129.2(3) . . ?
N3 C3 C2 123.1(3) . . ?
N3 C3 C5 120.2(2) . . ?
C2 C3 C5 116.6(2) . . ?
C3 N3 C6 119.5(2) . . ?
C3 N3 Cu1 122.85(17) . . ?
C6 N3 Cu1 117.48(17) . . ?
N7 C6 C11 123.9(2) . . ?
N7 C6 N3 115.8(2) . . ?
C11 C6 N3 120.1(2) . . ?
C6 N7 C8 116.3(2) . . ?
N7 C8 C9 123.7(2) . . ?
N7 C8 N12 115.4(2) . . ?
C9 C8 N12 120.8(2) . . ?
C8 C9 C10 118.7(2) . . ?
C9 C10 C11 118.9(3) . . ?
C6 C11 C10 118.3(2) . . ?
C12 N12 C8 118.4(2) . . ?
C12 N12 Cu2 122.37(18) . . ?
C8 N12 Cu2 119.05(17) . . ?
N12 C12 C13 122.8(3) . . ?
N12 C12 C15 121.2(2) . . ?
C13 C12 C15 115.8(3) . . ?
C14 C13 C12 130.5(3) . . ?
N14 C14 C13 124.0(3) . . ?
N14 C14 C16 120.2(3) . . ?
C13 C14 C16 115.8(3) . . ?
C14 N14 C29 118.7(2) . . ?
C14 N14 Cu2 121.67(19) . . ?
C29 N14 Cu2 119.05(17) . . ?
C22 C17 C18 121.2(2) . . ?
C22 C17 N1 119.6(2) . . ?
C18 C17 N1 119.2(3) . . ?
C19 C18 C17 117.6(3) . . ?
C19 C18 C23 119.5(3) . . ?
C17 C18 C23 122.9(2) . . ?
C20 C19 C18 121.6(3) . . ?
C19 C20 C21 120.5(3) . . ?
C20 C21 C22 120.4(3) . . ?
C21 C22 C17 118.6(3) . . ?
C21 C22 C26 119.7(3) . . ?
C17 C22 C26 121.7(3) . . ?
C18 C23 C24 113.1(3) . . ?
C18 C23 C25 111.5(2) . . ?
C24 C23 C25 108.2(2) . . ?
C28 C26 C22 112.9(3) . . ?
C28 C26 C27 109.9(3) . . ?
C22 C26 C27 111.4(2) . . ?
C30 C29 C34 120.7(3) . . ?
C30 C29 N14 119.3(2) . . ?
C34 C29 N14 120.0(3) . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 C35 119.2(3) . . ?
C29 C30 C35 121.5(3) . . ?
C32 C31 C30 120.6(3) . . ?
C33 C32 C31 119.5(3) . . ?
C32 C33 C34 122.3(3) . . ?
C33 C34 C29 117.7(3) . . ?
C33 C34 C38 120.7(3) . . ?
C29 C34 C38 121.5(3) . . ?
C36 C35 C37 110.8(3) . . ?
C36 C35 C30 111.9(2) . . ?
C37 C35 C30 111.6(2) . . ?
C34 C38 C39 113.3(3) . . ?
C34 C38 C40 112.8(3) . . ?
C39 C38 C40 108.4(3) . . ?
C42 C41 C46 106.2(3) . . ?
C42 C41 Cu1 69.28(17) . . ?
C46 C41 Cu1 116.9(2) . . ?
C41 C42 C43 107.2(3) . . ?
C41 C42 Cu1 70.70(16) . . ?
C43 C42 Cu1 116.1(2) . . ?
C42 C43 C47 101.4(2) . . ?
C42 C43 C44 105.0(3) . . ?
C47 C43 C44 99.8(2) . . ?
C43 C44 C45 102.9(2) . . ?
C46 C45 C44 102.8(2) . . ?
C41 C46 C47 101.6(2) . . ?
C41 C46 C45 105.5(2) . . ?
C47 C46 C45 100.3(2) . . ?
C46 C47 C43 94.1(2) . . ?
C52 C51 C56 105.9(3) . . ?
C52 C51 Cu2 68.77(17) . . ?
C56 C51 Cu2 116.9(2) . . ?
C51 C52 C53 106.9(2) . . ?
C51 C52 Cu2 71.08(16) . . ?
C53 C52 Cu2 115.8(2) . . ?
C52 C53 C57 101.3(2) . . ?
C52 C53 C54 104.5(2) . . ?
C57 C53 C54 100.0(2) . . ?
C55 C54 C53 103.0(2) . . ?
C54 C55 C56 102.9(2) . . ?
C51 C56 C57 102.0(3) . . ?
C51 C56 C55 105.5(2) . . ?
C57 C56 C55 100.6(2) . . ?
C56 C57 C53 94.1(2) . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_3-H2
_database_code_depnum_ccdc_archive 'CCDC 1511418'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H58 N4 O'
_chemical_formula_sum            'C46 H58 N4 O'
_chemical_formula_weight         682.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.2470(12)
_cell_length_b                   9.3174(9)
_cell_length_c                   31.077(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.632(8)
_cell_angle_gamma                90
_cell_volume                     4121.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2128
_cell_measurement_theta_min      2.8360
_cell_measurement_theta_max      70.8720

_exptl_crystal_description       needles
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.502
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET) 
(compiled Mar 28 2014,12:25:20) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            13540
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.847
_diffrn_reflns_theta_max         73.777
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7937
_reflns_number_gt                4713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_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)+(0.1427P)²+3.1830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7937
_refine_ls_number_parameters     486
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0860
_refine_ls_wR_factor_ref         0.3064
_refine_ls_wR_factor_gt          0.2694
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_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
N1 N 0.5112(2) 0.4031(4) 0.19050(10) 0.0444(8) Uani 1 1 d . . . . .
C1 C 0.5986(3) 0.3570(4) 0.19844(12) 0.0442(9) Uani 1 1 d . . . . .
C2 C 0.6210(3) 0.2717(4) 0.23429(12) 0.0446(9) Uani 1 1 d . . . . .
H2A H 0.6854 0.2484 0.2396 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5576(3) 0.2172(4) 0.26328(12) 0.0431(9) Uani 1 1 d . . . . .
N3 N 0.4659(2) 0.2484(3) 0.25873(10) 0.0419(7) Uani 1 1 d D . . . .
H3 H 0.452(5) 0.297(5) 0.2341(9) 0.15(3) Uiso 1 1 d D . . . .
C4 C 0.6748(3) 0.3928(5) 0.16781(14) 0.0569(11) Uani 1 1 d . . . . .
H4A H 0.6737 0.3224 0.1444 0.085 Uiso 1 1 calc R U . . .
H4B H 0.7361 0.3903 0.1834 0.085 Uiso 1 1 calc R U . . .
H4C H 0.6637 0.4890 0.1558 0.085 Uiso 1 1 calc R U . . .
C5 C 0.5946(3) 0.1208(5) 0.29872(14) 0.0554(11) Uani 1 1 d . . . . .
H5A H 0.6081 0.1776 0.3248 0.083 Uiso 1 1 calc R U . . .
H5B H 0.6523 0.0741 0.2900 0.083 Uiso 1 1 calc R U . . .
H5C H 0.5475 0.0475 0.3046 0.083 Uiso 1 1 calc R U . . .
C6 C 0.3981(3) 0.1907(4) 0.28551(11) 0.0387(8) Uani 1 1 d . . . . .
C7 C 0.3958(3) 0.2244(4) 0.32912(11) 0.0387(8) Uani 1 1 d . . . . .
C8 C 0.3294(3) 0.1652(4) 0.35486(13) 0.0458(9) Uani 1 1 d . . . . .
H8A H 0.3299 0.1885 0.3846 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2618(3) 0.0713(5) 0.33727(14) 0.0510(10) Uani 1 1 d . . . . .
H9A H 0.2173 0.0278 0.3550 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2604(3) 0.0426(4) 0.29389(14) 0.0519(10) Uani 1 1 d . . . . .
H10A H 0.2128 -0.0176 0.2814 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3282(3) 0.1008(4) 0.26805(13) 0.0452(9) Uani 1 1 d . . . . .
H11A H 0.3267 0.0789 0.2382 0.054 Uiso 1 1 calc R U . . .
O12 O 0.46256(19) 0.3163(3) 0.34754(8) 0.0435(6) Uani 1 1 d . . . . .
C13 C 0.4520(3) 0.4624(4) 0.33924(11) 0.0391(8) Uani 1 1 d . . . . .
C14 C 0.5275(3) 0.5475(4) 0.35328(11) 0.0408(9) Uani 1 1 d . . . . .
C15 C 0.5199(3) 0.6951(4) 0.34754(12) 0.0478(10) Uani 1 1 d . . . . .
H15A H 0.5703 0.7554 0.3572 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4402(3) 0.7558(4) 0.32794(13) 0.0522(10) Uani 1 1 d . . . . .
H16A H 0.4363 0.8568 0.3242 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3665(3) 0.6696(4) 0.31393(13) 0.0501(10) Uani 1 1 d . . . . .
H17A H 0.3119 0.7109 0.3003 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3720(3) 0.5221(4) 0.31979(12) 0.0455(9) Uani 1 1 d . . . . .
H18A H 0.3210 0.4624 0.3105 0.055 Uiso 1 1 calc R U . . .
N19 N 0.6072(2) 0.4854(4) 0.37489(10) 0.0450(8) Uani 1 1 d D . . . .
H19 H 0.600(4) 0.441(5) 0.4003(7) 0.11(2) Uiso 1 1 d D . . . .
C19 C 0.6935(3) 0.4893(4) 0.36054(12) 0.0455(9) Uani 1 1 d . . . . .
C20 C 0.7694(3) 0.4400(5) 0.38573(12) 0.0504(10) Uani 1 1 d . . . . .
H20A H 0.8298 0.4486 0.3743 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7643(3) 0.3778(5) 0.42712(13) 0.0505(10) Uani 1 1 d . . . . .
N21 N 0.6833(2) 0.3606(4) 0.44479(9) 0.0425(7) Uani 1 1 d . . . . .
C22 C 0.7082(4) 0.5409(5) 0.31562(12) 0.0576(11) Uani 1 1 d . . . . .
H22A H 0.6728 0.4797 0.2950 0.086 Uiso 1 1 calc R U . . .
H22B H 0.7752 0.5365 0.3099 0.086 Uiso 1 1 calc R U . . .
H22C H 0.6861 0.6401 0.3126 0.086 Uiso 1 1 calc R U . . .
C23 C 0.8550(3) 0.3308(7) 0.44998(16) 0.0692(14) Uani 1 1 d . . . . .
H23A H 0.8485 0.3364 0.4812 0.104 Uiso 1 1 calc R U . . .
H23B H 0.9062 0.3938 0.4417 0.104 Uiso 1 1 calc R U . . .
H23C H 0.8690 0.2317 0.4419 0.104 Uiso 1 1 calc R U . . .
C24 C 0.4858(3) 0.4859(5) 0.15293(12) 0.0447(9) Uani 1 1 d . . . . .
C25 C 0.4769(3) 0.6345(5) 0.15717(13) 0.0500(10) Uani 1 1 d . . . . .
C26 C 0.4505(3) 0.7126(5) 0.12022(15) 0.0591(11) Uani 1 1 d . . . . .
H26A H 0.4453 0.8141 0.1218 0.071 Uiso 1 1 calc R U . . .
C27 C 0.4319(3) 0.6444(6) 0.08153(15) 0.0645(13) Uani 1 1 d . . . . .
H27A H 0.4146 0.6994 0.0567 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4379(4) 0.4974(6) 0.07837(14) 0.0643(13) Uani 1 1 d . . . . .
H28A H 0.4235 0.4521 0.0515 0.077 Uiso 1 1 calc R U . . .
C29 C 0.4648(3) 0.4147(5) 0.11394(14) 0.0547(11) Uani 1 1 d . . . . .
C30 C 0.4939(4) 0.7056(5) 0.20085(15) 0.0588(11) Uani 1 1 d . . . . .
H30A H 0.4716 0.6368 0.2229 0.071 Uiso 1 1 calc R U . . .
C31 C 0.5992(4) 0.7320(6) 0.21168(18) 0.0796(16) Uani 1 1 d . . . . .
H31A H 0.6069 0.7778 0.2400 0.119 Uiso 1 1 calc R U . . .
H31B H 0.6328 0.6402 0.2121 0.119 Uiso 1 1 calc R U . . .
H31C H 0.6248 0.7948 0.1898 0.119 Uiso 1 1 calc R U . . .
C32 C 0.4379(5) 0.8431(6) 0.2057(2) 0.094(2) Uani 1 1 d . . . . .
H32A H 0.4516 0.8840 0.2343 0.142 Uiso 1 1 calc R U . . .
H32B H 0.4554 0.9122 0.1836 0.142 Uiso 1 1 calc R U . . .
H32C H 0.3707 0.8219 0.2021 0.142 Uiso 1 1 calc R U . . .
C33 C 0.4647(4) 0.2506(5) 0.11205(17) 0.0717(15) Uani 1 1 d . . . . .
H33A H 0.5175 0.2160 0.1317 0.086 Uiso 1 1 calc R U . . .
C34 C 0.3723(4) 0.1933(7) 0.1298(3) 0.099(2) Uani 1 1 d . . . . .
H34A H 0.3640 0.2334 0.1585 0.149 Uiso 1 1 calc R U . . .
H34B H 0.3193 0.2218 0.1104 0.149 Uiso 1 1 calc R U . . .
H34C H 0.3750 0.0884 0.1316 0.149 Uiso 1 1 calc R U . . .
C35 C 0.4809(7) 0.1916(8) 0.0675(2) 0.138(4) Uani 1 1 d . . . . .
H35A H 0.4801 0.0865 0.0685 0.207 Uiso 1 1 calc R U . . .
H35B H 0.4311 0.2256 0.0473 0.207 Uiso 1 1 calc R U . . .
H35C H 0.5420 0.2245 0.0581 0.207 Uiso 1 1 calc R U . . .
C36 C 0.6738(3) 0.2914(4) 0.48521(11) 0.0419(9) Uani 1 1 d . . . . .
C37 C 0.6727(3) 0.1403(5) 0.48672(13) 0.0526(10) Uani 1 1 d D . . . .
C38 C 0.6592(4) 0.0760(5) 0.52638(14) 0.0615(12) Uani 1 1 d . . . . .
H38A H 0.6595 -0.0258 0.5284 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6455(3) 0.1554(5) 0.56263(13) 0.0565(11) Uani 1 1 d . . . . .
H39A H 0.6365 0.1087 0.5893 0.068 Uiso 1 1 calc R U . . .
C40 C 0.6448(3) 0.3035(5) 0.56036(12) 0.0493(10) Uani 1 1 d . . . . .
H40A H 0.6341 0.3583 0.5855 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6596(3) 0.3737(4) 0.52145(11) 0.0411(9) Uani 1 1 d . . . . .
C42 C 0.6755(8) 0.0525(7) 0.4454(2) 0.061(2) Uani 0.81(2) 1 d D U P A 1
H42A H 0.7196 0.1026 0.4263 0.074 Uiso 0.81(2) 1 calc R U P A 1
C43 C 0.5794(7) 0.0490(10) 0.4215(2) 0.078(3) Uani 0.81(2) 1 d D U P A 1
H43A H 0.5835 -0.0081 0.3951 0.117 Uiso 0.81(2) 1 calc R U P A 1
H43B H 0.5333 0.0056 0.4400 0.117 Uiso 0.81(2) 1 calc R U P A 1
H43C H 0.5599 0.1470 0.4140 0.117 Uiso 0.81(2) 1 calc R U P A 1
C44 C 0.7133(11) -0.0999(8) 0.4526(3) 0.099(4) Uani 0.81(2) 1 d D U P A 1
H44A H 0.7134 -0.1504 0.4249 0.149 Uiso 0.81(2) 1 calc R U P A 1
H44B H 0.7775 -0.0953 0.4652 0.149 Uiso 0.81(2) 1 calc R U P A 1
H44C H 0.6732 -0.1514 0.4722 0.149 Uiso 0.81(2) 1 calc R U P A 1
C42' C 0.705(2) 0.053(4) 0.4483(9) 0.067(9) Uiso 0.19(2) 1 d D U P A 2
H42B H 0.7310 0.1163 0.4258 0.081 Uiso 0.19(2) 1 calc R U P A 2
C43' C 0.609(2) -0.009(6) 0.4336(15) 0.092(9) Uiso 0.19(2) 1 d D U P A 2
H43D H 0.5662 0.0696 0.4258 0.139 Uiso 0.19(2) 1 calc R U P A 2
H43E H 0.6165 -0.0712 0.4085 0.139 Uiso 0.19(2) 1 calc R U P A 2
H43F H 0.5838 -0.0652 0.4570 0.139 Uiso 0.19(2) 1 calc R U P A 2
C44' C 0.774(3) -0.068(5) 0.4607(14) 0.098(9) Uiso 0.19(2) 1 d D U P A 2
H44D H 0.8348 -0.0263 0.4700 0.146 Uiso 0.19(2) 1 calc R U P A 2
H44E H 0.7493 -0.1240 0.4842 0.146 Uiso 0.19(2) 1 calc R U P A 2
H44F H 0.7820 -0.1300 0.4357 0.146 Uiso 0.19(2) 1 calc R U P A 2
C45 C 0.6606(3) 0.5367(5) 0.51968(13) 0.0496(10) Uani 1 1 d . . . . .
H45A H 0.6568 0.5654 0.4886 0.059 Uiso 1 1 calc R U . . .
C46 C 0.7513(4) 0.5960(6) 0.5394(2) 0.0914(19) Uani 1 1 d . . . . .
H46A H 0.7501 0.7010 0.5379 0.137 Uiso 1 1 calc R U . . .
H46B H 0.7584 0.5659 0.5696 0.137 Uiso 1 1 calc R U . . .
H46C H 0.8042 0.5595 0.5236 0.137 Uiso 1 1 calc R U . . .
C47 C 0.5780(4) 0.6060(5) 0.54123(16) 0.0652(13) Uani 1 1 d . . . . .
H47A H 0.5190 0.5678 0.5285 0.098 Uiso 1 1 calc R U . . .
H47B H 0.5821 0.5848 0.5721 0.098 Uiso 1 1 calc R U . . .
H47C H 0.5799 0.7102 0.5369 0.098 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.329(5) . ?
N1 C24 1.432(5) . ?
C1 C2 1.393(6) . ?
C1 C4 1.513(6) . ?
C2 C3 1.400(6) . ?
C3 N3 1.340(5) . ?
C3 C5 1.498(5) . ?
N3 C6 1.411(5) . ?
C6 C11 1.392(5) . ?
C6 C7 1.393(5) . ?
C7 C8 1.381(5) . ?
C7 O12 1.384(4) . ?
C8 C9 1.395(6) . ?
C9 C10 1.374(6) . ?
C10 C11 1.394(6) . ?
O12 C13 1.392(4) . ?
C13 C18 1.382(5) . ?
C13 C14 1.390(5) . ?
C14 C15 1.390(6) . ?
C14 N19 1.416(5) . ?
C15 C16 1.385(6) . ?
C16 C17 1.377(6) . ?
C17 C18 1.387(6) . ?
N19 C19 1.327(5) . ?
C19 C20 1.383(6) . ?
C19 C22 1.500(5) . ?
C20 C21 1.416(6) . ?
C21 N21 1.310(5) . ?
C21 C23 1.511(6) . ?
N21 C36 1.424(5) . ?
C24 C25 1.397(6) . ?
C24 C29 1.402(6) . ?
C25 C26 1.396(6) . ?
C25 C30 1.520(6) . ?
C26 C27 1.375(7) . ?
C27 C28 1.375(7) . ?
C28 C29 1.387(6) . ?
C29 C33 1.530(7) . ?
C30 C32 1.520(7) . ?
C30 C31 1.543(8) . ?
C33 C35 1.516(8) . ?
C33 C34 1.545(9) . ?
C36 C41 1.385(5) . ?
C36 C37 1.409(6) . ?
C37 C38 1.392(6) . ?
C37 C42 1.524(7) . ?
C37 C42' 1.536(18) . ?
C38 C39 1.369(6) . ?
C39 C40 1.382(6) . ?
C40 C41 1.399(5) . ?
C41 C45 1.520(5) . ?
C42 C43 1.529(10) . ?
C42 C44 1.531(8) . ?
C42' C44' 1.525(17) . ?
C42' C43' 1.536(17) . ?
C45 C46 1.509(7) . ?
C45 C47 1.524(6) . ?

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
C1 N1 C24 121.7(3) . . ?
N1 C1 C2 120.7(4) . . ?
N1 C1 C4 120.3(4) . . ?
C2 C1 C4 119.0(4) . . ?
C1 C2 C3 126.2(4) . . ?
N3 C3 C2 120.5(4) . . ?
N3 C3 C5 121.1(4) . . ?
C2 C3 C5 118.4(4) . . ?
C3 N3 C6 123.1(3) . . ?
C11 C6 C7 117.9(3) . . ?
C11 C6 N3 119.7(3) . . ?
C7 C6 N3 122.4(3) . . ?
C8 C7 O12 118.9(3) . . ?
C8 C7 C6 121.4(3) . . ?
O12 C7 C6 119.7(3) . . ?
C7 C8 C9 120.2(4) . . ?
C10 C9 C8 119.0(4) . . ?
C9 C10 C11 120.7(4) . . ?
C6 C11 C10 120.7(4) . . ?
C7 O12 C13 117.5(3) . . ?
C18 C13 C14 121.2(4) . . ?
C18 C13 O12 123.7(3) . . ?
C14 C13 O12 115.1(3) . . ?
C15 C14 C13 118.0(4) . . ?
C15 C14 N19 121.4(3) . . ?
C13 C14 N19 120.5(3) . . ?
C16 C15 C14 121.2(4) . . ?
C17 C16 C15 119.9(4) . . ?
C16 C17 C18 119.9(4) . . ?
C13 C18 C17 119.8(4) . . ?
C19 N19 C14 124.4(3) . . ?
N19 C19 C20 120.8(3) . . ?
N19 C19 C22 119.5(4) . . ?
C20 C19 C22 119.6(4) . . ?
C19 C20 C21 125.4(4) . . ?
N21 C21 C20 120.9(4) . . ?
N21 C21 C23 121.2(4) . . ?
C20 C21 C23 117.9(4) . . ?
C21 N21 C36 123.1(3) . . ?
C25 C24 C29 122.3(4) . . ?
C25 C24 N1 118.5(4) . . ?
C29 C24 N1 119.1(4) . . ?
C26 C25 C24 117.5(4) . . ?
C26 C25 C30 122.2(4) . . ?
C24 C25 C30 120.3(4) . . ?
C27 C26 C25 120.8(5) . . ?
C28 C27 C26 120.8(4) . . ?
C27 C28 C29 120.8(4) . . ?
C28 C29 C24 117.8(4) . . ?
C28 C29 C33 121.7(4) . . ?
C24 C29 C33 120.4(4) . . ?
C25 C30 C32 113.1(4) . . ?
C25 C30 C31 112.2(4) . . ?
C32 C30 C31 110.7(5) . . ?
C35 C33 C29 113.4(5) . . ?
C35 C33 C34 111.6(6) . . ?
C29 C33 C34 109.3(4) . . ?
C41 C36 C37 121.6(3) . . ?
C41 C36 N21 119.3(4) . . ?
C37 C36 N21 118.9(3) . . ?
C38 C37 C36 117.5(4) . . ?
C38 C37 C42 121.7(5) . . ?
C36 C37 C42 120.5(4) . . ?
C38 C37 C42' 121.2(15) . . ?
C36 C37 C42' 120.1(15) . . ?
C39 C38 C37 121.8(4) . . ?
C38 C39 C40 119.9(4) . . ?
C39 C40 C41 120.6(4) . . ?
C36 C41 C40 118.5(4) . . ?
C36 C41 C45 121.5(3) . . ?
C40 C41 C45 120.0(3) . . ?
C37 C42 C43 111.3(6) . . ?
C37 C42 C44 113.5(5) . . ?
C43 C42 C44 110.6(7) . . ?
C44' C42' C43' 110.6(19) . . ?
C44' C42' C37 114(3) . . ?
C43' C42' C37 98(2) . . ?
C46 C45 C41 111.1(4) . . ?
C46 C45 C47 109.3(4) . . ?
C41 C45 C47 113.5(4) . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_2-Cu2_L6_2
_database_code_depnum_ccdc_archive 'CCDC 1511425'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H67 Cu2 N5, C4 H10 O'
_chemical_formula_sum            'C53 H77 Cu2 N5 O'
_chemical_formula_weight         927.27

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   13.1519(6)
_cell_length_b                   13.7723(6)
_cell_length_c                   14.9883(6)
_cell_angle_alpha                69.349(4)
_cell_angle_beta                 89.209(3)
_cell_angle_gamma                84.603(4)
_cell_volume                     2528.63(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4513
_cell_measurement_theta_min      2.7570
_cell_measurement_theta_max      27.8370

_exptl_crystal_description       plates
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.882
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            14536
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.776
_diffrn_reflns_theta_max         28.235
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             9960
_reflns_number_gt                7905
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+1.2077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9960
_refine_ls_number_parameters     580
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37254(2) 0.54651(2) 0.23523(2) 0.02214(8) Uani 1 1 d . . . . .
Cu2 Cu 0.70020(2) 0.86529(2) 0.18931(2) 0.02096(8) Uani 1 1 d . . . . .
N1 N 0.24138(15) 0.55789(14) 0.17387(13) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.2257(2) 0.60988(17) 0.08111(17) 0.0257(5) Uani 1 1 d . . . . .
C2 C 0.3018(2) 0.65671(18) 0.01914(17) 0.0282(6) Uani 1 1 d . . . . .
H2A H 0.2793 0.6960 -0.0444 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4056(2) 0.65417(17) 0.03694(16) 0.0263(5) Uani 1 1 d . . . . .
N3 N 0.45022(15) 0.60804(14) 0.12292(13) 0.0229(4) Uani 1 1 d . . . . .
C4 C 0.1203(2) 0.6213(2) 0.03626(18) 0.0326(6) Uani 1 1 d . . . . .
H4A H 0.1174 0.5697 0.0054 0.049 Uiso 1 1 calc R U . . .
H4B H 0.1068 0.6916 -0.0114 0.049 Uiso 1 1 calc R U . . .
H4C H 0.0687 0.6102 0.0858 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4690(2) 0.7112(2) -0.04755(17) 0.0381(7) Uani 1 1 d . . . . .
H5A H 0.5145 0.7533 -0.0286 0.057 Uiso 1 1 calc R U . . .
H5B H 0.4236 0.7568 -0.0998 0.057 Uiso 1 1 calc R U . . .
H5C H 0.5098 0.6604 -0.0687 0.057 Uiso 1 1 calc R U . . .
C6 C 0.55769(19) 0.60315(17) 0.13259(15) 0.0225(5) Uani 1 1 d . . . . .
N7 N 0.59198(15) 0.65780(13) 0.18223(13) 0.0205(4) Uani 1 1 d . . . . .
C8 C 0.69283(19) 0.65318(17) 0.19645(16) 0.0225(5) Uani 1 1 d . . . . .
C9 C 0.7629(2) 0.59456(19) 0.16103(19) 0.0314(6) Uani 1 1 d . . . . .
H9A H 0.8342 0.5942 0.1704 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7262(2) 0.5369(2) 0.11190(19) 0.0368(6) Uani 1 1 d . . . . .
H10A H 0.7723 0.4949 0.0881 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6223(2) 0.54025(19) 0.09746(18) 0.0311(6) Uani 1 1 d . . . . .
H11A H 0.5957 0.5005 0.0643 0.037 Uiso 1 1 calc R U . . .
N12 N 0.72548(15) 0.71525(14) 0.24627(13) 0.0223(4) Uani 1 1 d . . . . .
C12 C 0.76871(18) 0.66863(17) 0.33265(16) 0.0228(5) Uani 1 1 d . . . . .
C13 C 0.81061(18) 0.72188(17) 0.38466(16) 0.0222(5) Uani 1 1 d . . . . .
H13A H 0.8427 0.6789 0.4436 0.027 Uiso 1 1 calc R U . . .
C14 C 0.81253(18) 0.82960(17) 0.36300(16) 0.0216(5) Uani 1 1 d . . . . .
N14 N 0.76983(14) 0.90139(14) 0.28519(12) 0.0192(4) Uani 1 1 d . . . . .
C15 C 0.7676(2) 0.55208(18) 0.38212(18) 0.0319(6) Uani 1 1 d . . . . .
H15A H 0.6970 0.5337 0.3860 0.048 Uiso 1 1 calc R U . . .
H15B H 0.7972 0.5312 0.4465 0.048 Uiso 1 1 calc R U . . .
H15C H 0.8078 0.5158 0.3458 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8653(2) 0.85984(19) 0.43720(17) 0.0305(6) Uani 1 1 d . . . . .
H16A H 0.9390 0.8578 0.4263 0.046 Uiso 1 1 calc R U . . .
H16B H 0.8524 0.8108 0.5010 0.046 Uiso 1 1 calc R U . . .
H16C H 0.8388 0.9305 0.4323 0.046 Uiso 1 1 calc R U . . .
C17 C 0.16041(18) 0.50692(18) 0.23130(17) 0.0245(5) Uani 1 1 d . . . . .
C18 C 0.13925(19) 0.40791(19) 0.23291(18) 0.0291(6) Uani 1 1 d . . . . .
C19 C 0.0662(2) 0.3577(2) 0.2959(2) 0.0357(6) Uani 1 1 d . . . . .
H19A H 0.0511 0.2907 0.2984 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0152(2) 0.4022(2) 0.3545(2) 0.0417(7) Uani 1 1 d . . . . .
H20A H -0.0345 0.3662 0.3967 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0363(2) 0.4994(2) 0.3519(2) 0.0398(7) Uani 1 1 d . . . . .
H21A H 0.0010 0.5295 0.3929 0.048 Uiso 1 1 calc R U . . .
C22 C 0.10815(19) 0.55395(19) 0.29068(18) 0.0296(6) Uani 1 1 d . . . . .
C23 C 0.1933(2) 0.3553(2) 0.1691(2) 0.0380(7) Uani 1 1 d . . . . .
H23A H 0.2423 0.4034 0.1292 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2544(3) 0.2532(2) 0.2264(3) 0.0582(9) Uani 1 1 d . . . . .
H24A H 0.3045 0.2662 0.2676 0.087 Uiso 1 1 calc R U . . .
H24B H 0.2900 0.2234 0.1827 0.087 Uiso 1 1 calc R U . . .
H24C H 0.2081 0.2042 0.2657 0.087 Uiso 1 1 calc R U . . .
C25 C 0.1183(3) 0.3359(2) 0.1018(2) 0.0485(8) Uani 1 1 d . . . . .
H25A H 0.0704 0.2875 0.1391 0.073 Uiso 1 1 calc R U . . .
H25B H 0.1559 0.3058 0.0594 0.073 Uiso 1 1 calc R U . . .
H25C H 0.0803 0.4020 0.0637 0.073 Uiso 1 1 calc R U . . .
C26 C 0.1296(2) 0.6617(2) 0.28668(19) 0.0363(6) Uani 1 1 d . . . . .
H26A H 0.2031 0.6695 0.2707 0.044 Uiso 1 1 calc R U . . .
C27 C 0.0661(3) 0.7469(2) 0.2082(2) 0.0632(11) Uani 1 1 d . . . . .
H27A H 0.0830 0.7409 0.1463 0.095 Uiso 1 1 calc R U . . .
H27B H 0.0812 0.8153 0.2077 0.095 Uiso 1 1 calc R U . . .
H27C H -0.0067 0.7390 0.2200 0.095 Uiso 1 1 calc R U . . .
C28 C 0.1119(2) 0.6810(2) 0.3801(2) 0.0460(8) Uani 1 1 d . . . . .
H28A H 0.0387 0.6830 0.3934 0.069 Uiso 1 1 calc R U . . .
H28B H 0.1367 0.7477 0.3748 0.069 Uiso 1 1 calc R U . . .
H28C H 0.1490 0.6246 0.4321 0.069 Uiso 1 1 calc R U . . .
C29 C 0.76754(18) 1.00957(17) 0.27325(15) 0.0202(5) Uani 1 1 d . . . . .
C30 C 0.67575(18) 1.05932(17) 0.29210(15) 0.0214(5) Uani 1 1 d . . . . .
C31 C 0.6717(2) 1.16521(18) 0.27831(16) 0.0271(6) Uani 1 1 d . . . . .
H31A H 0.6104 1.1998 0.2912 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7552(2) 1.22060(18) 0.24632(17) 0.0298(6) Uani 1 1 d . . . . .
H32A H 0.7515 1.2926 0.2376 0.036 Uiso 1 1 calc R U . . .
C33 C 0.8443(2) 1.17064(18) 0.22707(17) 0.0294(6) Uani 1 1 d . . . . .
H33A H 0.9013 1.2095 0.2044 0.035 Uiso 1 1 calc R U . . .
C34 C 0.85294(19) 1.06498(18) 0.23999(16) 0.0239(5) Uani 1 1 d . . . . .
C35 C 0.58394(19) 0.99822(18) 0.32931(16) 0.0258(5) Uani 1 1 d . . . . .
H35A H 0.5842 0.9441 0.2990 0.031 Uiso 1 1 calc R U . . .
C36 C 0.5941(2) 0.9405(2) 0.43744(18) 0.0371(7) Uani 1 1 d . . . . .
H36A H 0.6554 0.8909 0.4519 0.056 Uiso 1 1 calc R U . . .
H36B H 0.5338 0.9028 0.4601 0.056 Uiso 1 1 calc R U . . .
H36C H 0.5996 0.9909 0.4693 0.056 Uiso 1 1 calc R U . . .
C37 C 0.4816(2) 1.0639(2) 0.30402(19) 0.0345(6) Uani 1 1 d . . . . .
H37A H 0.4754 1.1128 0.3385 0.052 Uiso 1 1 calc R U . . .
H37B H 0.4262 1.0183 0.3220 0.052 Uiso 1 1 calc R U . . .
H37C H 0.4775 1.1030 0.2352 0.052 Uiso 1 1 calc R U . . .
C38 C 0.9521(2) 1.01340(19) 0.21682(19) 0.0327(6) Uani 1 1 d . . . . .
H38A H 0.9475 0.9364 0.2416 0.039 Uiso 1 1 calc R U . . .
C39 C 0.9680(3) 1.0470(3) 0.1102(2) 0.0602(10) Uani 1 1 d . . . . .
H39A H 0.9098 1.0305 0.0798 0.090 Uiso 1 1 calc R U . . .
H39B H 1.0309 1.0101 0.0979 0.090 Uiso 1 1 calc R U . . .
H39C H 0.9735 1.1223 0.0840 0.090 Uiso 1 1 calc R U . . .
C40 C 1.0439(2) 1.0345(3) 0.2648(2) 0.0546(9) Uani 1 1 d . . . . .
H40A H 1.0572 1.1076 0.2342 0.082 Uiso 1 1 calc R U . . .
H40B H 1.1038 0.9894 0.2587 0.082 Uiso 1 1 calc R U . . .
H40C H 1.0302 1.0201 0.3325 0.082 Uiso 1 1 calc R U . . .
C41 C 0.36628(18) 0.48197(17) 0.37861(15) 0.0279(6) Uani 1 1 d D . . . .
H41 H 0.3116(4) 0.5250(4) 0.3988(4) 0.027(7) Uiso 1 1 d D . . . .
C42 C 0.46255(19) 0.50929(15) 0.35202(16) 0.0264(5) Uani 1 1 d D . . . .
H42 H 0.4877(6) 0.5766(2) 0.3492(7) 0.032(7) Uiso 1 1 d D . . . .
C43 C 0.5354(2) 0.41313(19) 0.36519(18) 0.0321(6) Uani 1 1 d . . . . .
H43A H 0.5766 0.3931 0.4248 0.039 Uiso 1 1 calc R U . . .
H43B H 0.5817 0.4240 0.3106 0.039 Uiso 1 1 calc R U . . .
C44 C 0.4623(2) 0.33127(19) 0.37003(19) 0.0332(6) Uani 1 1 d . . . . .
H44A H 0.4487 0.3301 0.3056 0.040 Uiso 1 1 calc R U . . .
H44B H 0.4913 0.2610 0.4114 0.040 Uiso 1 1 calc R U . . .
C45 C 0.3645(2) 0.36505(19) 0.41201(18) 0.0330(6) Uani 1 1 d . . . . .
H45A H 0.3033 0.3457 0.3869 0.040 Uiso 1 1 calc R U . . .
H45B H 0.3661 0.3338 0.4825 0.040 Uiso 1 1 calc R U . . .
C51 C 0.62740(18) 0.99145(17) 0.08755(15) 0.0277(6) Uani 1 1 d D . . . .
H51 H 0.5809(4) 1.0217(4) 0.1264(3) 0.030(7) Uiso 1 1 d D . . . .
C52 C 0.60960(16) 0.90218(17) 0.07216(16) 0.0259(5) Uani 1 1 d D . . . .
H52 H 0.5488(3) 0.8627(4) 0.0962(11) 0.041(8) Uiso 1 1 d D . . . .
C53 C 0.6673(2) 0.8955(2) -0.01318(18) 0.0352(6) Uani 1 1 d . . . . .
H53A H 0.6217 0.9156 -0.0700 0.042 Uiso 1 1 calc R U . . .
H53B H 0.7005 0.8242 -0.0006 0.042 Uiso 1 1 calc R U . . .
C54 C 0.7467(2) 0.9733(2) -0.0264(2) 0.0419(7) Uani 1 1 d . . . . .
H54A H 0.7623 1.0063 -0.0947 0.050 Uiso 1 1 calc R U . . .
H54B H 0.8107 0.9384 0.0093 0.050 Uiso 1 1 calc R U . . .
C55 C 0.6970(2) 1.0542(2) 0.01318(19) 0.0361(6) Uani 1 1 d . . . . .
H55A H 0.7487 1.0826 0.0420 0.043 Uiso 1 1 calc R U . . .
H55B H 0.6580 1.1123 -0.0371 0.043 Uiso 1 1 calc R U . . .
O60 O 0.29517(16) 0.85228(14) 0.37885(13) 0.0400(5) Uani 1 1 d . . . . .
C61 C 0.3747(2) 0.7859(2) 0.3592(2) 0.0432(7) Uani 1 1 d . . . . .
H61A H 0.3584 0.7126 0.3864 0.052 Uiso 1 1 calc R U . . .
H61B H 0.4397 0.7917 0.3885 0.052 Uiso 1 1 calc R U . . .
C62 C 0.3849(3) 0.8175(2) 0.2537(2) 0.0498(8) Uani 1 1 d . . . . .
H62A H 0.3211 0.8091 0.2255 0.075 Uiso 1 1 calc R U . . .
H62B H 0.4410 0.7736 0.2393 0.075 Uiso 1 1 calc R U . . .
H62C H 0.3994 0.8907 0.2271 0.075 Uiso 1 1 calc R U . . .
C63 C 0.2803(2) 0.8280(2) 0.47799(19) 0.0461(8) Uani 1 1 d . . . . .
H63A H 0.3425 0.8389 0.5084 0.055 Uiso 1 1 calc R U . . .
H63B H 0.2668 0.7541 0.5082 0.055 Uiso 1 1 calc R U . . .
C64 C 0.1912(3) 0.8977(3) 0.4911(2) 0.0599(10) Uani 1 1 d . . . . .
H64A H 0.2025 0.9706 0.4561 0.090 Uiso 1 1 calc R U . . .
H64B H 0.1842 0.8867 0.5591 0.090 Uiso 1 1 calc R U . . .
H64C H 0.1287 0.8813 0.4668 0.090 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.9248(19) . ?
Cu1 N1 1.933(2) . ?
Cu1 C42 2.010(2) . ?
Cu1 C41 2.019(2) . ?
Cu2 N12 1.9349(18) . ?
Cu2 N14 1.9434(18) . ?
Cu2 C52 2.019(2) . ?
Cu2 C51 2.030(2) . ?
N1 C1 1.329(3) . ?
N1 C17 1.434(3) . ?
C1 C2 1.398(4) . ?
C1 C4 1.519(3) . ?
C2 C3 1.389(4) . ?
C3 N3 1.335(3) . ?
C3 C5 1.519(3) . ?
N3 C6 1.416(3) . ?
C6 N7 1.339(3) . ?
C6 C11 1.386(3) . ?
N7 C8 1.338(3) . ?
C8 C9 1.390(3) . ?
C8 N12 1.415(3) . ?
C9 C10 1.379(4) . ?
C10 C11 1.381(4) . ?
N12 C12 1.333(3) . ?
C12 C13 1.393(3) . ?
C12 C15 1.514(3) . ?
C13 C14 1.405(3) . ?
C14 N14 1.324(3) . ?
C14 C16 1.515(3) . ?
N14 C29 1.434(3) . ?
C17 C18 1.409(3) . ?
C17 C22 1.411(3) . ?
C18 C19 1.390(4) . ?
C18 C23 1.523(4) . ?
C19 C20 1.373(4) . ?
C20 C21 1.379(4) . ?
C21 C22 1.387(4) . ?
C22 C26 1.517(4) . ?
C23 C24 1.522(4) . ?
C23 C25 1.527(4) . ?
C26 C27 1.525(4) . ?
C26 C28 1.526(4) . ?
C29 C34 1.404(3) . ?
C29 C30 1.406(3) . ?
C30 C31 1.395(3) . ?
C30 C35 1.523(3) . ?
C31 C32 1.380(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.393(3) . ?
C34 C38 1.521(3) . ?
C35 C37 1.522(3) . ?
C35 C36 1.534(3) . ?
C38 C40 1.516(4) . ?
C38 C39 1.516(4) . ?
C41 C42 1.369(3) . ?
C41 C45 1.511(3) . ?
C42 C43 1.514(3) . ?
C43 C44 1.531(4) . ?
C44 C45 1.529(4) . ?
C51 C52 1.369(3) . ?
C51 C55 1.506(3) . ?
C52 C53 1.505(3) . ?
C53 C54 1.527(4) . ?
C54 C55 1.529(4) . ?
O60 C63 1.418(3) . ?
O60 C61 1.420(3) . ?
C61 C62 1.492(4) . ?
C63 C64 1.500(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N1 98.42(8) . . ?
N3 Cu1 C42 109.67(9) . . ?
N1 Cu1 C42 151.85(9) . . ?
N3 Cu1 C41 149.39(9) . . ?
N1 Cu1 C41 112.18(9) . . ?
C42 Cu1 C41 39.72(9) . . ?
N12 Cu2 N14 98.23(8) . . ?
N12 Cu2 C52 109.24(9) . . ?
N14 Cu2 C52 152.18(8) . . ?
N12 Cu2 C51 148.65(9) . . ?
N14 Cu2 C51 112.74(8) . . ?
C52 Cu2 C51 39.54(9) . . ?
C1 N1 C17 120.2(2) . . ?
C1 N1 Cu1 121.81(17) . . ?
C17 N1 Cu1 118.00(15) . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 C4 120.3(2) . . ?
C2 C1 C4 115.9(2) . . ?
C3 C2 C1 129.5(2) . . ?
N3 C3 C2 123.9(2) . . ?
N3 C3 C5 119.6(2) . . ?
C2 C3 C5 116.4(2) . . ?
C3 N3 C6 119.6(2) . . ?
C3 N3 Cu1 121.84(17) . . ?
C6 N3 Cu1 118.54(14) . . ?
N7 C6 C11 122.6(2) . . ?
N7 C6 N3 115.9(2) . . ?
C11 C6 N3 121.4(2) . . ?
C8 N7 C6 118.5(2) . . ?
N7 C8 C9 122.5(2) . . ?
N7 C8 N12 116.36(19) . . ?
C9 C8 N12 121.1(2) . . ?
C10 C9 C8 118.3(2) . . ?
C9 C10 C11 119.8(2) . . ?
C10 C11 C6 118.3(2) . . ?
C12 N12 C8 119.08(18) . . ?
C12 N12 Cu2 121.99(16) . . ?
C8 N12 Cu2 118.86(14) . . ?
N12 C12 C13 123.8(2) . . ?
N12 C12 C15 119.8(2) . . ?
C13 C12 C15 116.3(2) . . ?
C12 C13 C14 129.7(2) . . ?
N14 C14 C13 123.8(2) . . ?
N14 C14 C16 121.1(2) . . ?
C13 C14 C16 115.12(19) . . ?
C14 N14 C29 119.80(19) . . ?
C14 N14 Cu2 122.14(15) . . ?
C29 N14 Cu2 117.89(13) . . ?
C18 C17 C22 121.1(2) . . ?
C18 C17 N1 119.8(2) . . ?
C22 C17 N1 118.9(2) . . ?
C19 C18 C17 117.7(2) . . ?
C19 C18 C23 119.8(2) . . ?
C17 C18 C23 122.5(2) . . ?
C20 C19 C18 121.9(3) . . ?
C19 C20 C21 119.8(3) . . ?
C20 C21 C22 121.4(3) . . ?
C21 C22 C17 118.2(2) . . ?
C21 C22 C26 121.1(2) . . ?
C17 C22 C26 120.7(2) . . ?
C24 C23 C18 112.1(2) . . ?
C24 C23 C25 109.5(2) . . ?
C18 C23 C25 111.6(2) . . ?
C22 C26 C27 111.5(2) . . ?
C22 C26 C28 114.3(2) . . ?
C27 C26 C28 108.4(2) . . ?
C34 C29 C30 121.1(2) . . ?
C34 C29 N14 120.9(2) . . ?
C30 C29 N14 117.9(2) . . ?
C31 C30 C29 118.5(2) . . ?
C31 C30 C35 120.8(2) . . ?
C29 C30 C35 120.7(2) . . ?
C32 C31 C30 121.1(2) . . ?
C31 C32 C33 119.6(2) . . ?
C32 C33 C34 121.8(2) . . ?
C33 C34 C29 117.9(2) . . ?
C33 C34 C38 120.1(2) . . ?
C29 C34 C38 122.0(2) . . ?
C37 C35 C30 114.0(2) . . ?
C37 C35 C36 110.3(2) . . ?
C30 C35 C36 110.8(2) . . ?
C40 C38 C39 109.7(3) . . ?
C40 C38 C34 112.0(2) . . ?
C39 C38 C34 111.8(2) . . ?
C42 C41 C45 110.54(19) . . ?
C42 C41 Cu1 69.77(13) . . ?
C45 C41 Cu1 112.05(16) . . ?
C41 C42 C43 110.39(19) . . ?
C41 C42 Cu1 70.51(13) . . ?
C43 C42 Cu1 111.95(16) . . ?
C42 C43 C44 102.2(2) . . ?
C45 C44 C43 104.9(2) . . ?
C41 C45 C44 102.4(2) . . ?
C52 C51 C55 110.8(2) . . ?
C52 C51 Cu2 69.79(12) . . ?
C55 C51 Cu2 114.00(17) . . ?
C51 C52 C53 110.1(2) . . ?
C51 C52 Cu2 70.67(13) . . ?
C53 C52 Cu2 112.68(16) . . ?
C52 C53 C54 103.0(2) . . ?
C53 C54 C55 104.8(2) . . ?
C51 C55 C54 102.4(2) . . ?
C63 O60 C61 112.6(2) . . ?
O60 C61 C62 108.7(2) . . ?
O60 C63 C64 108.5(2) . . ?

_refine_diff_density_max         0.748
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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-H2
_database_code_depnum_ccdc_archive 'CCDC 1511417'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 N4, 0.75(C6 H14)'
_chemical_formula_sum            'C44.50 H70.50 N4'
_chemical_formula_weight         661.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   31.4335(10)
_cell_length_b                   16.2490(5)
_cell_length_c                   17.1849(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.828(3)
_cell_angle_gamma                90
_cell_volume                     8485.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9183
_cell_measurement_theta_min      2.9369
_cell_measurement_theta_max      28.9897

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_F_000             2924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_reflns_number            38706
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.943
_diffrn_reflns_theta_max         29.053
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18571
_reflns_number_gt                11478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0506P)²+2.9870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00104(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18571
_refine_ls_number_parameters     946
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.01193(5) 0.26598(10) 0.28598(9) 0.0263(4) Uani 1 1 d . . . . .
C1A C 0.02382(6) 0.30637(12) 0.22978(11) 0.0260(4) Uani 1 1 d . . . . .
C2A C 0.06459(6) 0.35139(12) 0.24722(11) 0.0262(4) Uani 1 1 d . . . . .
H2AA H 0.0716 0.3794 0.2036 0.031 Uiso 1 1 calc R U . . .
C3A C 0.09427(6) 0.35767(11) 0.32117(11) 0.0243(4) Uani 1 1 d . . . . .
N3A N 0.08646(5) 0.31999(10) 0.38592(9) 0.0278(4) Uani 1 1 d D . . . .
H3A H 0.06027(10) 0.2941(4) 0.3743(12) 0.041(6) Uiso 1 1 d D . . . .
C4A C -0.00417(7) 0.30978(14) 0.14392(11) 0.0389(5) Uani 1 1 d . . . . .
H4A1 H -0.0071 0.2543 0.1207 0.058 Uiso 1 1 calc R U . . .
H4A2 H 0.0098 0.3460 0.1121 0.058 Uiso 1 1 calc R U . . .
H4A3 H -0.0334 0.3312 0.1433 0.058 Uiso 1 1 calc R U . . .
C5A C 0.13563(6) 0.40747(12) 0.33051(12) 0.0313(5) Uani 1 1 d . . . . .
H5A1 H 0.1363 0.4516 0.3697 0.047 Uiso 1 1 calc R U . . .
H5A2 H 0.1362 0.4315 0.2785 0.047 Uiso 1 1 calc R U . . .
H5A3 H 0.1613 0.3718 0.3494 0.047 Uiso 1 1 calc R U . . .
C6A C 0.11336(6) 0.31884(12) 0.46857(10) 0.0266(4) Uani 1 1 d . . . . .
H6AA H 0.1324 0.3690 0.4780 0.032 Uiso 1 1 calc R U . . .
C7A C 0.08222(6) 0.32201(14) 0.52423(12) 0.0366(5) Uani 1 1 d . . . . .
H7AA H 0.0655 0.3743 0.5150 0.044 Uiso 1 1 calc R U . . .
H7AB H 0.0608 0.2763 0.5102 0.044 Uiso 1 1 calc R U . . .
C8A C 0.10619(7) 0.31569(15) 0.61300(12) 0.0429(6) Uani 1 1 d . . . . .
H8AA H 0.1246 0.3653 0.6293 0.052 Uiso 1 1 calc R U . . .
H8AB H 0.0844 0.3134 0.6456 0.052 Uiso 1 1 calc R U . . .
C9A C 0.13500(7) 0.23967(15) 0.62915(12) 0.0436(6) Uani 1 1 d . . . . .
H9AA H 0.1163 0.1899 0.6185 0.052 Uiso 1 1 calc R U . . .
H9AB H 0.1517 0.2388 0.6864 0.052 Uiso 1 1 calc R U . . .
C10A C 0.16704(6) 0.23867(14) 0.57602(11) 0.0352(5) Uani 1 1 d . . . . .
H10A H 0.1850 0.1879 0.5867 0.042 Uiso 1 1 calc R U . . .
H10B H 0.1872 0.2863 0.5896 0.042 Uiso 1 1 calc R U . . .
C11A C 0.14280(6) 0.24225(12) 0.48666(11) 0.0270(4) Uani 1 1 d . . . . .
H11A H 0.1237 0.1924 0.4734 0.032 Uiso 1 1 calc R U . . .
N12A N 0.17502(5) 0.23980(9) 0.43910(9) 0.0259(4) Uani 1 1 d D . . . .
H12A H 0.19993(11) 0.2692(3) 0.4561(10) 0.050(7) Uiso 1 1 d D . . . .
C12A C 0.17381(6) 0.19621(11) 0.37178(11) 0.0260(4) Uani 1 1 d . . . . .
C13A C 0.20808(6) 0.19933(12) 0.33632(11) 0.0307(4) Uani 1 1 d . . . . .
H13A H 0.2052 0.1678 0.2887 0.037 Uiso 1 1 calc R U . . .
C14A C 0.24807(6) 0.24570(12) 0.36410(11) 0.0305(5) Uani 1 1 d . . . . .
N14A N 0.25390(5) 0.29413(10) 0.42600(9) 0.0263(4) Uani 1 1 d . . . . .
C15A C 0.13430(6) 0.14371(13) 0.33607(12) 0.0350(5) Uani 1 1 d . . . . .
H15A H 0.1303 0.1035 0.3761 0.052 Uiso 1 1 calc R U . . .
H15B H 0.1387 0.1147 0.2887 0.052 Uiso 1 1 calc R U . . .
H15C H 0.1081 0.1786 0.3201 0.052 Uiso 1 1 calc R U . . .
C16A C 0.28278(8) 0.23371(17) 0.31834(15) 0.0548(7) Uani 1 1 d . . . . .
H16A H 0.2981 0.2859 0.3163 0.082 Uiso 1 1 calc R U . . .
H16B H 0.2688 0.2153 0.2635 0.082 Uiso 1 1 calc R U . . .
H16C H 0.3040 0.1922 0.3456 0.082 Uiso 1 1 calc R U . . .
C17A C -0.02852(6) 0.22136(12) 0.26943(11) 0.0278(4) Uani 1 1 d . . . . .
C18A C -0.03079(6) 0.14055(13) 0.24034(11) 0.0322(5) Uani 1 1 d . . . . .
C19A C -0.06985(7) 0.09669(14) 0.23127(13) 0.0394(5) Uani 1 1 d . . . . .
H19A H -0.0717 0.0418 0.2116 0.047 Uiso 1 1 calc R U . . .
C20A C -0.10591(7) 0.13154(14) 0.25031(14) 0.0435(6) Uani 1 1 d . . . . .
H20A H -0.1324 0.1010 0.2434 0.052 Uiso 1 1 calc R U . . .
C21A C -0.10328(7) 0.21104(14) 0.27940(13) 0.0403(5) Uani 1 1 d . . . . .
H21A H -0.1282 0.2345 0.2928 0.048 Uiso 1 1 calc R U . . .
C22A C -0.06524(6) 0.25770(13) 0.28956(11) 0.0309(5) Uani 1 1 d . . . . .
C23A C 0.00908(7) 0.09780(13) 0.22380(13) 0.0371(5) Uani 1 1 d . . . . .
H23A H 0.0316 0.1411 0.2229 0.045 Uiso 1 1 calc R U . . .
C24A C -0.00141(9) 0.05408(17) 0.14255(14) 0.0586(7) Uani 1 1 d . . . . .
H24A H 0.0253 0.0277 0.1350 0.088 Uiso 1 1 calc R U . . .
H24B H -0.0241 0.0122 0.1410 0.088 Uiso 1 1 calc R U . . .
H24C H -0.0122 0.0942 0.0995 0.088 Uiso 1 1 calc R U . . .
C25A C 0.02907(8) 0.03870(15) 0.29218(14) 0.0497(6) Uani 1 1 d . . . . .
H25A H 0.0547 0.0114 0.2811 0.075 Uiso 1 1 calc R U . . .
H25B H 0.0382 0.0694 0.3428 0.075 Uiso 1 1 calc R U . . .
H25C H 0.0071 -0.0027 0.2966 0.075 Uiso 1 1 calc R U . . .
C26A C -0.06232(7) 0.34393(14) 0.32365(12) 0.0367(5) Uani 1 1 d . . . . .
H26A H -0.0402 0.3747 0.3023 0.044 Uiso 1 1 calc R U . . .
C27A C -0.10560(8) 0.39164(15) 0.29928(15) 0.0518(6) Uani 1 1 d . . . . .
H27A H -0.1014 0.4467 0.3233 0.078 Uiso 1 1 calc R U . . .
H27B H -0.1149 0.3965 0.2405 0.078 Uiso 1 1 calc R U . . .
H27C H -0.1282 0.3623 0.3184 0.078 Uiso 1 1 calc R U . . .
C28A C -0.04520(8) 0.34094(17) 0.41570(13) 0.0532(6) Uani 1 1 d . . . . .
H28A H -0.0434 0.3970 0.4374 0.080 Uiso 1 1 calc R U . . .
H28B H -0.0654 0.3083 0.4383 0.080 Uiso 1 1 calc R U . . .
H28C H -0.0159 0.3157 0.4302 0.080 Uiso 1 1 calc R U . . .
C29A C 0.29387(6) 0.33969(12) 0.45352(11) 0.0265(4) Uani 1 1 d . . . . .
C30A C 0.29675(6) 0.41973(13) 0.42488(11) 0.0315(5) Uani 1 1 d . . . . .
C31A C 0.33499(7) 0.46468(14) 0.45718(13) 0.0385(5) Uani 1 1 d . . . . .
H31A H 0.3376 0.5188 0.4380 0.046 Uiso 1 1 calc R U . . .
C32A C 0.36916(7) 0.43237(15) 0.51620(13) 0.0432(6) Uani 1 1 d . . . . .
H32A H 0.3949 0.4641 0.5374 0.052 Uiso 1 1 calc R U . . .
C33A C 0.36577(7) 0.35378(14) 0.54428(12) 0.0391(5) Uani 1 1 d . . . . .
H33A H 0.3893 0.3319 0.5851 0.047 Uiso 1 1 calc R U . . .
C34A C 0.32850(6) 0.30586(13) 0.51396(11) 0.0312(5) Uani 1 1 d . . . . .
C35A C 0.25967(7) 0.45840(14) 0.36113(13) 0.0436(6) Uani 1 1 d . . . . .
H35A H 0.2364 0.4157 0.3425 0.052 Uiso 1 1 calc R U . . .
C36A C 0.23916(10) 0.52983(19) 0.39377(19) 0.0823(10) Uani 1 1 d . . . . .
H36A H 0.2154 0.5531 0.3509 0.123 Uiso 1 1 calc R U . . .
H36B H 0.2271 0.5109 0.4379 0.123 Uiso 1 1 calc R U . . .
H36C H 0.2615 0.5721 0.4137 0.123 Uiso 1 1 calc R U . . .
C37A C 0.27570(12) 0.4861(2) 0.28791(18) 0.0973(12) Uani 1 1 d . . . . .
H37A H 0.2890 0.4393 0.2670 0.146 Uiso 1 1 calc R U . . .
H37B H 0.2507 0.5068 0.2460 0.146 Uiso 1 1 calc R U . . .
H37C H 0.2976 0.5300 0.3041 0.146 Uiso 1 1 calc R U . . .
C38A C 0.32405(7) 0.22042(14) 0.54660(12) 0.0378(5) Uani 1 1 d . . . . .
H38A H 0.3055 0.1867 0.5020 0.045 Uiso 1 1 calc R U . . .
C39A C 0.36824(8) 0.17606(17) 0.57776(17) 0.0614(7) Uani 1 1 d . . . . .
H39A H 0.3631 0.1215 0.5979 0.092 Uiso 1 1 calc R U . . .
H39B H 0.3827 0.1702 0.5338 0.092 Uiso 1 1 calc R U . . .
H39C H 0.3871 0.2082 0.6214 0.092 Uiso 1 1 calc R U . . .
C40A C 0.30035(8) 0.22561(16) 0.61400(14) 0.0526(6) Uani 1 1 d . . . . .
H40A H 0.2976 0.1703 0.6349 0.079 Uiso 1 1 calc R U . . .
H40B H 0.3173 0.2605 0.6575 0.079 Uiso 1 1 calc R U . . .
H40C H 0.2710 0.2493 0.5927 0.079 Uiso 1 1 calc R U . . .
N1B N 0.24855(5) 0.79776(10) 0.08832(9) 0.0265(4) Uani 1 1 d . . . . .
C1B C 0.25398(6) 0.74459(12) 0.14641(11) 0.0269(4) Uani 1 1 d . . . . .
C2B C 0.29111(6) 0.68966(12) 0.16430(11) 0.0286(4) Uani 1 1 d . . . . .
H2BA H 0.2941 0.6547 0.2097 0.034 Uiso 1 1 calc R U . . .
C3B C 0.32263(6) 0.68270(11) 0.12227(11) 0.0266(4) Uani 1 1 d . . . . .
N3B N 0.32100(5) 0.72939(10) 0.05683(9) 0.0278(4) Uani 1 1 d D . . . .
H3B H 0.29771(12) 0.7636(3) 0.0452(13) 0.059(7) Uiso 1 1 d D . . . .
C4B C 0.22196(7) 0.73507(14) 0.19815(13) 0.0432(6) Uani 1 1 d . . . . .
H4B1 H 0.2030 0.7838 0.1921 0.065 Uiso 1 1 calc R U . . .
H4B2 H 0.2383 0.7292 0.2546 0.065 Uiso 1 1 calc R U . . .
H4B3 H 0.2038 0.6860 0.1812 0.065 Uiso 1 1 calc R U . . .
C5B C 0.35961(7) 0.62199(13) 0.14843(13) 0.0382(5) Uani 1 1 d . . . . .
H5B1 H 0.3563 0.5925 0.1963 0.057 Uiso 1 1 calc R U . . .
H5B2 H 0.3878 0.6513 0.1612 0.057 Uiso 1 1 calc R U . . .
H5B3 H 0.3588 0.5826 0.1049 0.057 Uiso 1 1 calc R U . . .
C6B C 0.35167(6) 0.73163(13) 0.00611(11) 0.0296(4) Uani 1 1 d . . . . .
H6BA H 0.3703 0.6810 0.0172 0.036 Uiso 1 1 calc R U . . .
C7B C 0.32570(7) 0.73004(15) -0.08254(11) 0.0392(5) Uani 1 1 d . . . . .
H7BA H 0.3081 0.6788 -0.0934 0.047 Uiso 1 1 calc R U . . .
H7BB H 0.3051 0.7772 -0.0934 0.047 Uiso 1 1 calc R U . . .
C8B C 0.35616(8) 0.73438(16) -0.13861(12) 0.0472(6) Uani 1 1 d . . . . .
H8BA H 0.3751 0.6849 -0.1310 0.057 Uiso 1 1 calc R U . . .
H8BB H 0.3384 0.7352 -0.1952 0.057 Uiso 1 1 calc R U . . .
C9B C 0.38454(8) 0.81046(16) -0.12197(12) 0.0472(6) Uani 1 1 d . . . . .
H9BA H 0.3657 0.8600 -0.1341 0.057 Uiso 1 1 calc R U . . .
H9BB H 0.4048 0.8109 -0.1575 0.057 Uiso 1 1 calc R U . . .
C10B C 0.41117(7) 0.81314(15) -0.03420(12) 0.0409(5) Uani 1 1 d . . . . .
H10C H 0.4280 0.8652 -0.0244 0.049 Uiso 1 1 calc R U . . .
H10D H 0.4325 0.7671 -0.0241 0.049 Uiso 1 1 calc R U . . .
C11B C 0.38207(6) 0.80695(13) 0.02485(11) 0.0292(4) Uani 1 1 d . . . . .
H11B H 0.3635 0.8576 0.0195 0.035 Uiso 1 1 calc R U . . .
N12B N 0.41058(5) 0.80370(10) 0.10636(9) 0.0293(4) Uani 1 1 d D . . . .
H12B H 0.43556(11) 0.7743(3) 0.1138(11) 0.043(6) Uiso 1 1 d D . . . .
C12B C 0.40458(6) 0.83933(11) 0.17367(11) 0.0248(4) Uani 1 1 d . . . . .
C13B C 0.43478(6) 0.82893(11) 0.24636(11) 0.0261(4) Uani 1 1 d . . . . .
H13B H 0.4290 0.8563 0.2914 0.031 Uiso 1 1 calc R U . . .
C14B C 0.47432(6) 0.78075(11) 0.26094(11) 0.0249(4) Uani 1 1 d . . . . .
N14B N 0.48441(5) 0.74021(10) 0.20308(9) 0.0258(4) Uani 1 1 d . . . . .
C15B C 0.36457(6) 0.89213(12) 0.16806(12) 0.0318(5) Uani 1 1 d . . . . .
H15D H 0.3647 0.9380 0.1311 0.048 Uiso 1 1 calc R U . . .
H15E H 0.3650 0.9138 0.2215 0.048 Uiso 1 1 calc R U . . .
H15F H 0.3380 0.8590 0.1480 0.048 Uiso 1 1 calc R U . . .
C16B C 0.50314(7) 0.78093(13) 0.34625(11) 0.0356(5) Uani 1 1 d . . . . .
H16D H 0.5029 0.7261 0.3699 0.053 Uiso 1 1 calc R U . . .
H16E H 0.4919 0.8214 0.3783 0.053 Uiso 1 1 calc R U . . .
H16F H 0.5333 0.7955 0.3458 0.053 Uiso 1 1 calc R U . . .
C17B C 0.21091(6) 0.85035(12) 0.06867(11) 0.0278(4) Uani 1 1 d . . . . .
C18B C 0.21242(6) 0.92898(13) 0.10283(12) 0.0334(5) Uani 1 1 d . . . . .
C19B C 0.17621(7) 0.98065(13) 0.07691(14) 0.0391(5) Uani 1 1 d . . . . .
H19B H 0.1769 1.0341 0.0997 0.047 Uiso 1 1 calc R U . . .
C20B C 0.13950(7) 0.95610(14) 0.01908(14) 0.0408(5) Uani 1 1 d . . . . .
H20B H 0.1151 0.9922 0.0024 0.049 Uiso 1 1 calc R U . . .
C21B C 0.13829(6) 0.87879(13) -0.01458(12) 0.0367(5) Uani 1 1 d . . . . .
H21B H 0.1129 0.8623 -0.0547 0.044 Uiso 1 1 calc R U . . .
C22B C 0.17356(6) 0.82428(12) 0.00904(11) 0.0303(4) Uani 1 1 d . . . . .
C23B C 0.25227(7) 0.95900(15) 0.16673(15) 0.0492(6) Uani 1 1 d . . . . .
H23B H 0.2757 0.9160 0.1735 0.059 Uiso 1 1 calc R U . . .
C24B C 0.24126(11) 0.9700(2) 0.24850(17) 0.0859(10) Uani 1 1 d . . . . .
H24D H 0.2294 0.9183 0.2637 0.129 Uiso 1 1 calc R U . . .
H24E H 0.2680 0.9848 0.2896 0.129 Uiso 1 1 calc R U . . .
H24F H 0.2193 1.0137 0.2442 0.129 Uiso 1 1 calc R U . . .
C25B C 0.27056(9) 1.03824(19) 0.14253(19) 0.0749(9) Uani 1 1 d . . . . .
H25D H 0.2961 1.0554 0.1852 0.112 Uiso 1 1 calc R U . . .
H25E H 0.2795 1.0296 0.0925 0.112 Uiso 1 1 calc R U . . .
H25F H 0.2479 1.0811 0.1341 0.112 Uiso 1 1 calc R U . . .
C26B C 0.17245(7) 0.74006(13) -0.02926(12) 0.0372(5) Uani 1 1 d . . . . .
H26B H 0.1878 0.7009 0.0137 0.045 Uiso 1 1 calc R U . . .
C27B C 0.12584(7) 0.70730(15) -0.06431(14) 0.0494(6) Uani 1 1 d . . . . .
H27D H 0.1274 0.6529 -0.0881 0.074 Uiso 1 1 calc R U . . .
H27E H 0.1106 0.7029 -0.0214 0.074 Uiso 1 1 calc R U . . .
H27F H 0.1097 0.7451 -0.1059 0.074 Uiso 1 1 calc R U . . .
C28B C 0.19786(7) 0.74095(16) -0.09445(14) 0.0495(6) Uani 1 1 d . . . . .
H28D H 0.1968 0.6861 -0.1186 0.074 Uiso 1 1 calc R U . . .
H28E H 0.1844 0.7810 -0.1361 0.074 Uiso 1 1 calc R U . . .
H28F H 0.2286 0.7563 -0.0703 0.074 Uiso 1 1 calc R U . . .
C29B C 0.52395(6) 0.69305(12) 0.21821(10) 0.0268(4) Uani 1 1 d . . . . .
C30B C 0.52544(6) 0.61300(12) 0.24957(11) 0.0300(4) Uani 1 1 d . . . . .
C31B C 0.56388(7) 0.56736(13) 0.25806(12) 0.0369(5) Uani 1 1 d . . . . .
H31B H 0.5653 0.5129 0.2787 0.044 Uiso 1 1 calc R U . . .
C32B C 0.59994(7) 0.59974(14) 0.23707(13) 0.0419(5) Uani 1 1 d . . . . .
H32B H 0.6260 0.5679 0.2439 0.050 Uiso 1 1 calc R U . . .
C33B C 0.59814(7) 0.67848(14) 0.20602(12) 0.0383(5) Uani 1 1 d . . . . .
H33B H 0.6231 0.7002 0.1916 0.046 Uiso 1 1 calc R U . . .
C34B C 0.56050(6) 0.72671(12) 0.19536(11) 0.0297(4) Uani 1 1 d . . . . .
C35B C 0.48611(7) 0.57454(12) 0.27207(12) 0.0335(5) Uani 1 1 d . . . . .
H35B H 0.4642 0.6192 0.2719 0.040 Uiso 1 1 calc R U . . .
C36B C 0.46421(7) 0.51085(14) 0.20943(14) 0.0476(6) Uani 1 1 d . . . . .
H36D H 0.4390 0.4866 0.2247 0.071 Uiso 1 1 calc R U . . .
H36E H 0.4542 0.5375 0.1567 0.071 Uiso 1 1 calc R U . . .
H36F H 0.4854 0.4675 0.2066 0.071 Uiso 1 1 calc R U . . .
C37B C 0.49825(8) 0.53612(16) 0.35610(13) 0.0530(6) Uani 1 1 d . . . . .
H37D H 0.4719 0.5123 0.3677 0.080 Uiso 1 1 calc R U . . .
H37E H 0.5203 0.4929 0.3584 0.080 Uiso 1 1 calc R U . . .
H37F H 0.5104 0.5786 0.3961 0.080 Uiso 1 1 calc R U . . .
C38B C 0.55775(7) 0.81110(13) 0.15754(12) 0.0362(5) Uani 1 1 d . . . . .
H38B H 0.5371 0.8446 0.1802 0.043 Uiso 1 1 calc R U . . .
C39B C 0.60142(7) 0.85736(15) 0.17477(15) 0.0497(6) Uani 1 1 d . . . . .
H39D H 0.5969 0.9112 0.1483 0.075 Uiso 1 1 calc R U . . .
H39E H 0.6127 0.8649 0.2330 0.075 Uiso 1 1 calc R U . . .
H39F H 0.6227 0.8256 0.1541 0.075 Uiso 1 1 calc R U . . .
C40B C 0.53792(8) 0.80484(18) 0.06677(14) 0.0589(7) Uani 1 1 d . . . . .
H40D H 0.5363 0.8598 0.0427 0.088 Uiso 1 1 calc R U . . .
H40E H 0.5565 0.7694 0.0430 0.088 Uiso 1 1 calc R U . . .
H40F H 0.5083 0.7813 0.0563 0.088 Uiso 1 1 calc R U . . .
C41 C 0.0823(3) 0.5096(5) 0.0587(5) 0.116(3) Uani 0.617(6) 1 d D U P A 1
H41A H 0.0689 0.5296 0.1007 0.173 Uiso 0.617(6) 1 calc R U P A 1
H41B H 0.0703 0.5402 0.0088 0.173 Uiso 0.617(6) 1 calc R U P A 1
H41C H 0.0758 0.4509 0.0494 0.173 Uiso 0.617(6) 1 calc R U P A 1
C42 C 0.1296(3) 0.5214(5) 0.0844(4) 0.104(3) Uani 0.617(6) 1 d D U P A 1
H42A H 0.1407 0.4918 0.1359 0.125 Uiso 0.617(6) 1 calc R U P A 1
H42B H 0.1352 0.5808 0.0956 0.125 Uiso 0.617(6) 1 calc R U P A 1
C43 C 0.1557(3) 0.4951(4) 0.0293(3) 0.083(2) Uani 0.617(6) 1 d D U P A 1
H43A H 0.1432 0.5227 -0.0229 0.099 Uiso 0.617(6) 1 calc R U P A 1
H43B H 0.1506 0.4353 0.0201 0.099 Uiso 0.617(6) 1 calc R U P A 1
C44 C 0.2044(3) 0.5084(5) 0.0499(6) 0.123(3) Uani 0.617(6) 1 d D U P A 1
H44A H 0.2183 0.4750 0.0979 0.148 Uiso 0.617(6) 1 calc R U P A 1
H44B H 0.2106 0.5670 0.0640 0.148 Uiso 0.617(6) 1 calc R U P A 1
C45 C 0.2249(3) 0.4856(5) -0.0183(5) 0.137(3) Uani 0.617(6) 1 d D . P A 1
H45A H 0.2221 0.4253 -0.0266 0.164 Uiso 0.617(6) 1 calc R U P A 1
H45B H 0.2076 0.5122 -0.0681 0.164 Uiso 0.617(6) 1 calc R U P A 1
C46 C 0.2701(3) 0.5071(4) -0.0077(5) 0.123(3) Uani 0.617(6) 1 d D U P A 1
H46A H 0.2798 0.4896 -0.0550 0.185 Uiso 0.617(6) 1 calc R U P A 1
H46B H 0.2735 0.5669 -0.0013 0.185 Uiso 0.617(6) 1 calc R U P A 1
H46C H 0.2880 0.4797 0.0403 0.185 Uiso 0.617(6) 1 calc R U P A 1
C41' C 0.0577(4) 0.5275(10) 0.0502(9) 0.118(5) Uiso 0.383(6) 1 d D U P A 2
H41D H 0.0295 0.5130 0.0129 0.176 Uiso 0.383(6) 1 calc R U P A 2
H41E H 0.0603 0.4995 0.1018 0.176 Uiso 0.383(6) 1 calc R U P A 2
H41F H 0.0590 0.5872 0.0588 0.176 Uiso 0.383(6) 1 calc R U P A 2
C42' C 0.0941(3) 0.5017(7) 0.0159(7) 0.100(4) Uiso 0.383(6) 1 d D U P A 2
H42C H 0.0906 0.4419 0.0055 0.121 Uiso 0.383(6) 1 calc R U P A 2
H42D H 0.0892 0.5289 -0.0372 0.121 Uiso 0.383(6) 1 calc R U P A 2
C43' C 0.1399(3) 0.5154(12) 0.0582(9) 0.096(4) Uiso 0.383(6) 1 d D U P A 2
H43C H 0.1460 0.4830 0.1087 0.115 Uiso 0.383(6) 1 calc R U P A 2
H43D H 0.1430 0.5742 0.0738 0.115 Uiso 0.383(6) 1 calc R U P A 2
C44' C 0.1746(3) 0.4959(9) 0.0173(7) 0.074(3) Uiso 0.383(6) 1 d D U P A 2
H44C H 0.1694 0.4390 -0.0037 0.088 Uiso 0.383(6) 1 calc R U P A 2
H44D H 0.1704 0.5328 -0.0299 0.088 Uiso 0.383(6) 1 calc R U P A 2
C45' C 0.2210(4) 0.5016(13) 0.0626(10) 0.121(6) Uiso 0.383(6) 1 d D U P A 2
H45C H 0.2256 0.5576 0.0859 0.145 Uiso 0.383(6) 1 calc R U P A 2
H45D H 0.2253 0.4627 0.1082 0.145 Uiso 0.383(6) 1 calc R U P A 2
C46' C 0.2548(4) 0.4870(9) 0.0246(8) 0.109(4) Uiso 0.383(6) 1 d D U P A 2
H46D H 0.2833 0.4935 0.0637 0.163 Uiso 0.383(6) 1 calc R U P A 2
H46E H 0.2521 0.4309 0.0030 0.163 Uiso 0.383(6) 1 calc R U P A 2
H46F H 0.2524 0.5264 -0.0195 0.163 Uiso 0.383(6) 1 calc R U P A 2
C51 C 0.6187(4) 0.5042(15) 0.058(2) 0.101(9) Uiso 0.294(5) 1 d D U P B -1
H51A H 0.6408 0.4608 0.0744 0.151 Uiso 0.294(5) 1 calc R U P B -1
H51B H 0.6221 0.5300 0.0083 0.151 Uiso 0.294(5) 1 calc R U P B -1
H51C H 0.6226 0.5458 0.1004 0.151 Uiso 0.294(5) 1 calc R U P B -1
C52 C 0.5721(3) 0.4664(6) 0.0427(6) 0.055(3) Uiso 0.294(5) 1 d D . P B -1
H52A H 0.5690 0.4234 0.0008 0.066 Uiso 0.294(5) 1 calc R U P B -1
H52B H 0.5695 0.4390 0.0928 0.066 Uiso 0.294(5) 1 calc R U P B -1
C53 C 0.5344(3) 0.5265(6) 0.0166(6) 0.045(2) Uiso 0.294(5) 1 d D U P B -1
H53A H 0.5377 0.5559 -0.0319 0.054 Uiso 0.294(5) 1 calc R U P B -1
H53B H 0.5365 0.5679 0.0597 0.054 Uiso 0.294(5) 1 calc R U P B -1
C54 C 0.4890(3) 0.4880(7) -0.0020(8) 0.053(3) Uiso 0.294(5) 1 d D U P B -1
H54A H 0.4862 0.4565 0.0457 0.063 Uiso 0.294(5) 1 calc R U P B -1
H54B H 0.4865 0.4484 -0.0467 0.063 Uiso 0.294(5) 1 calc R U P B -1
C55 C 0.4506(3) 0.5487(6) -0.0250(7) 0.060(3) Uiso 0.294(5) 1 d D . P B -1
H55A H 0.4545 0.5916 0.0170 0.072 Uiso 0.294(5) 1 calc R U P B -1
H55B H 0.4514 0.5761 -0.0761 0.072 Uiso 0.294(5) 1 calc R U P B -1
C56 C 0.4060(4) 0.5086(9) -0.0351(9) 0.059(4) Uiso 0.294(5) 1 d D U P B -1
H56A H 0.3829 0.5506 -0.0497 0.089 Uiso 0.294(5) 1 calc R U P B -1
H56B H 0.4016 0.4669 -0.0776 0.089 Uiso 0.294(5) 1 calc R U P B -1
H56C H 0.4047 0.4825 0.0157 0.089 Uiso 0.294(5) 1 calc R U P B -1
C51' C 0.6153(5) 0.4976(16) 0.058(2) 0.060(7) Uiso 0.206(5) 1 d D U P B -2
H51D H 0.6373 0.5406 0.0591 0.089 Uiso 0.206(5) 1 calc R U P B -2
H51E H 0.6190 0.4755 0.1124 0.089 Uiso 0.206(5) 1 calc R U P B -2
H51F H 0.6193 0.4533 0.0218 0.089 Uiso 0.206(5) 1 calc R U P B -2
C52' C 0.5694(4) 0.5339(9) 0.0280(9) 0.056(4) Uiso 0.206(5) 1 d D . P B -2
H52C H 0.5667 0.5576 -0.0261 0.067 Uiso 0.206(5) 1 calc R U P B -2
H52D H 0.5664 0.5797 0.0642 0.067 Uiso 0.206(5) 1 calc R U P B -2
C53' C 0.5311(4) 0.4742(10) 0.0227(9) 0.050(3) Uiso 0.206(5) 1 d D U P B -2
H53C H 0.5345 0.4268 -0.0113 0.059 Uiso 0.206(5) 1 calc R U P B -2
H53D H 0.5322 0.4531 0.0772 0.059 Uiso 0.206(5) 1 calc R U P B -2
C54' C 0.4863(4) 0.5137(10) -0.0122(9) 0.041(4) Uiso 0.206(5) 1 d D U P B -2
H54C H 0.4827 0.5596 0.0234 0.050 Uiso 0.206(5) 1 calc R U P B -2
H54D H 0.4862 0.5377 -0.0652 0.050 Uiso 0.206(5) 1 calc R U P B -2
C55' C 0.4466(4) 0.4572(7) -0.0233(8) 0.034(3) Uiso 0.206(5) 1 d D . P B -2
H55C H 0.4468 0.4314 0.0290 0.041 Uiso 0.206(5) 1 calc R U P B -2
H55D H 0.4489 0.4127 -0.0614 0.041 Uiso 0.206(5) 1 calc R U P B -2
C56' C 0.4029(5) 0.5027(14) -0.0552(15) 0.064(6) Uiso 0.206(5) 1 d D U P B -2
H56D H 0.3784 0.4637 -0.0613 0.096 Uiso 0.206(5) 1 calc R U P B -2
H56E H 0.4001 0.5460 -0.0172 0.096 Uiso 0.206(5) 1 calc R U P B -2
H56F H 0.4022 0.5273 -0.1076 0.096 Uiso 0.206(5) 1 calc R U 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
N1A C1A 1.299(2) . ?
N1A C17A 1.428(2) . ?
C1A C2A 1.439(3) . ?
C1A C4A 1.513(3) . ?
C2A C3A 1.374(2) . ?
C3A N3A 1.347(2) . ?
C3A C5A 1.505(2) . ?
N3A C6A 1.455(2) . ?
C6A C7A 1.534(2) . ?
C6A C11A 1.534(3) . ?
C7A C8A 1.522(3) . ?
C8A C9A 1.515(3) . ?
C9A C10A 1.523(3) . ?
C10A C11A 1.531(2) . ?
C11A N12A 1.456(2) . ?
N12A C12A 1.349(2) . ?
C12A C13A 1.368(3) . ?
C12A C15A 1.502(3) . ?
C13A C14A 1.438(3) . ?
C14A N14A 1.298(2) . ?
C14A C16A 1.512(3) . ?
N14A C29A 1.431(2) . ?
C17A C18A 1.400(3) . ?
C17A C22A 1.416(3) . ?
C18A C19A 1.393(3) . ?
C18A C23A 1.522(3) . ?
C19A C20A 1.379(3) . ?
C20A C21A 1.380(3) . ?
C21A C22A 1.389(3) . ?
C22A C26A 1.512(3) . ?
C23A C25A 1.523(3) . ?
C23A C24A 1.526(3) . ?
C26A C27A 1.528(3) . ?
C26A C28A 1.536(3) . ?
C29A C30A 1.402(3) . ?
C29A C34A 1.410(3) . ?
C30A C31A 1.395(3) . ?
C30A C35A 1.516(3) . ?
C31A C32A 1.379(3) . ?
C32A C33A 1.379(3) . ?
C33A C34A 1.392(3) . ?
C34A C38A 1.517(3) . ?
C35A C36A 1.504(3) . ?
C35A C37A 1.538(4) . ?
C38A C40A 1.532(3) . ?
C38A C39A 1.535(3) . ?
N1B C1B 1.298(2) . ?
N1B C17B 1.428(2) . ?
C1B C2B 1.439(3) . ?
C1B C4B 1.512(3) . ?
C2B C3B 1.372(3) . ?
C3B N3B 1.347(2) . ?
C3B C5B 1.503(3) . ?
N3B C6B 1.456(2) . ?
C6B C7B 1.533(3) . ?
C6B C11B 1.535(3) . ?
C7B C8B 1.524(3) . ?
C8B C9B 1.508(3) . ?
C9B C10B 1.527(3) . ?
C10B C11B 1.533(3) . ?
C11B N12B 1.458(2) . ?
N12B C12B 1.349(2) . ?
C12B C13B 1.372(3) . ?
C12B C15B 1.505(2) . ?
C13B C14B 1.436(3) . ?
C14B N14B 1.298(2) . ?
C14B C16B 1.513(3) . ?
N14B C29B 1.426(2) . ?
C17B C18B 1.402(3) . ?
C17B C22B 1.411(3) . ?
C18B C19B 1.393(3) . ?
C18B C23B 1.519(3) . ?
C19B C20B 1.375(3) . ?
C20B C21B 1.379(3) . ?
C21B C22B 1.396(3) . ?
C22B C26B 1.515(3) . ?
C23B C25B 1.511(4) . ?
C23B C24B 1.541(4) . ?
C26B C27B 1.530(3) . ?
C26B C28B 1.533(3) . ?
C29B C30B 1.404(3) . ?
C29B C34B 1.416(3) . ?
C30B C31B 1.393(3) . ?
C30B C35B 1.521(3) . ?
C31B C32B 1.379(3) . ?
C32B C33B 1.382(3) . ?
C33B C34B 1.392(3) . ?
C34B C38B 1.511(3) . ?
C35B C36B 1.525(3) . ?
C35B C37B 1.529(3) . ?
C38B C39B 1.526(3) . ?
C38B C40B 1.528(3) . ?
C41 C42 1.450(8) . ?
C42 C43 1.468(8) . ?
C43 C44 1.494(8) . ?
C44 C45 1.521(8) . ?
C45 C46 1.428(9) . ?
C41' C42' 1.475(11) . ?
C42' C43' 1.455(11) . ?
C43' C44' 1.477(11) . ?
C44' C45' 1.470(11) . ?
C45' C46' 1.401(11) . ?
C51 C52 1.548(12) . ?
C52 C53 1.513(9) . ?
C53 C54 1.515(10) . ?
C54 C55 1.530(11) . ?
C55 C56 1.515(11) . ?
C51' C52' 1.523(13) . ?
C52' C53' 1.531(11) . ?
C53' C54' 1.523(12) . ?
C54' C55' 1.522(12) . ?
C55' C56' 1.533(12) . ?

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
C1A N1A C17A 121.30(15) . . ?
N1A C1A C2A 120.82(16) . . ?
N1A C1A C4A 122.49(17) . . ?
C2A C1A C4A 116.69(16) . . ?
C3A C2A C1A 126.01(17) . . ?
N3A C3A C2A 120.41(16) . . ?
N3A C3A C5A 119.45(16) . . ?
C2A C3A C5A 120.14(17) . . ?
C3A N3A C6A 128.99(15) . . ?
N3A C6A C7A 107.70(15) . . ?
N3A C6A C11A 112.20(15) . . ?
C7A C6A C11A 110.42(16) . . ?
C8A C7A C6A 113.05(16) . . ?
C9A C8A C7A 110.98(18) . . ?
C8A C9A C10A 110.80(18) . . ?
C9A C10A C11A 111.42(16) . . ?
N12A C11A C10A 108.84(15) . . ?
N12A C11A C6A 112.25(15) . . ?
C10A C11A C6A 110.72(16) . . ?
C12A N12A C11A 128.68(15) . . ?
N12A C12A C13A 120.68(17) . . ?
N12A C12A C15A 119.18(16) . . ?
C13A C12A C15A 120.14(17) . . ?
C12A C13A C14A 126.34(17) . . ?
N14A C14A C13A 121.18(17) . . ?
N14A C14A C16A 122.36(18) . . ?
C13A C14A C16A 116.46(18) . . ?
C14A N14A C29A 120.83(15) . . ?
C18A C17A C22A 120.53(18) . . ?
C18A C17A N1A 120.57(17) . . ?
C22A C17A N1A 118.67(17) . . ?
C19A C18A C17A 118.85(19) . . ?
C19A C18A C23A 119.32(19) . . ?
C17A C18A C23A 121.70(17) . . ?
C20A C19A C18A 121.2(2) . . ?
C19A C20A C21A 119.6(2) . . ?
C20A C21A C22A 121.8(2) . . ?
C21A C22A C17A 118.11(19) . . ?
C21A C22A C26A 121.30(18) . . ?
C17A C22A C26A 120.56(17) . . ?
C18A C23A C25A 109.91(17) . . ?
C18A C23A C24A 112.83(18) . . ?
C25A C23A C24A 111.24(19) . . ?
C22A C26A C27A 113.72(18) . . ?
C22A C26A C28A 109.88(18) . . ?
C27A C26A C28A 110.55(18) . . ?
C30A C29A C34A 120.91(17) . . ?
C30A C29A N14A 119.61(17) . . ?
C34A C29A N14A 119.28(17) . . ?
C31A C30A C29A 118.20(19) . . ?
C31A C30A C35A 119.69(19) . . ?
C29A C30A C35A 122.11(18) . . ?
C32A C31A C30A 121.6(2) . . ?
C31A C32A C33A 119.6(2) . . ?
C32A C33A C34A 121.3(2) . . ?
C33A C34A C29A 118.34(19) . . ?
C33A C34A C38A 121.45(19) . . ?
C29A C34A C38A 120.17(17) . . ?
C36A C35A C30A 111.95(19) . . ?
C36A C35A C37A 109.9(2) . . ?
C30A C35A C37A 111.1(2) . . ?
C34A C38A C40A 109.74(18) . . ?
C34A C38A C39A 113.46(18) . . ?
C40A C38A C39A 109.51(19) . . ?
C1B N1B C17B 121.21(15) . . ?
N1B C1B C2B 121.14(17) . . ?
N1B C1B C4B 122.97(17) . . ?
C2B C1B C4B 115.88(17) . . ?
C3B C2B C1B 126.46(17) . . ?
N3B C3B C2B 121.00(17) . . ?
N3B C3B C5B 118.73(17) . . ?
C2B C3B C5B 120.27(17) . . ?
C3B N3B C6B 128.64(15) . . ?
N3B C6B C7B 109.18(15) . . ?
N3B C6B C11B 111.49(15) . . ?
C7B C6B C11B 111.49(16) . . ?
C8B C7B C6B 111.51(17) . . ?
C9B C8B C7B 110.79(19) . . ?
C8B C9B C10B 111.02(18) . . ?
C9B C10B C11B 112.51(17) . . ?
N12B C11B C10B 108.31(15) . . ?
N12B C11B C6B 111.66(15) . . ?
C10B C11B C6B 110.99(17) . . ?
C12B N12B C11B 128.45(15) . . ?
N12B C12B C13B 120.79(16) . . ?
N12B C12B C15B 119.18(17) . . ?
C13B C12B C15B 120.03(17) . . ?
C12B C13B C14B 126.31(17) . . ?
N14B C14B C13B 120.89(17) . . ?
N14B C14B C16B 122.69(17) . . ?
C13B C14B C16B 116.41(16) . . ?
C14B N14B C29B 120.36(15) . . ?
C18B C17B C22B 120.68(18) . . ?
C18B C17B N1B 120.61(17) . . ?
C22B C17B N1B 118.49(17) . . ?
C19B C18B C17B 118.58(19) . . ?
C19B C18B C23B 119.52(19) . . ?
C17B C18B C23B 121.91(18) . . ?
C20B C19B C18B 121.5(2) . . ?
C19B C20B C21B 119.68(19) . . ?
C20B C21B C22B 121.4(2) . . ?
C21B C22B C17B 118.16(19) . . ?
C21B C22B C26B 121.24(18) . . ?
C17B C22B C26B 120.59(17) . . ?
C25B C23B C18B 112.1(2) . . ?
C25B C23B C24B 110.0(2) . . ?
C18B C23B C24B 111.1(2) . . ?
C22B C26B C27B 113.49(18) . . ?
C22B C26B C28B 110.52(18) . . ?
C27B C26B C28B 109.93(18) . . ?
C30B C29B C34B 120.97(17) . . ?
C30B C29B N14B 120.63(17) . . ?
C34B C29B N14B 118.24(17) . . ?
C31B C30B C29B 118.43(18) . . ?
C31B C30B C35B 119.62(18) . . ?
C29B C30B C35B 121.92(17) . . ?
C32B C31B C30B 121.2(2) . . ?
C31B C32B C33B 120.0(2) . . ?
C32B C33B C34B 121.4(2) . . ?
C33B C34B C29B 117.97(19) . . ?
C33B C34B C38B 121.40(18) . . ?
C29B C34B C38B 120.59(17) . . ?
C30B C35B C36B 110.42(17) . . ?
C30B C35B C37B 112.66(17) . . ?
C36B C35B C37B 110.37(18) . . ?
C34B C38B C39B 114.46(17) . . ?
C34B C38B C40B 110.02(19) . . ?
C39B C38B C40B 110.04(18) . . ?
C41 C42 C43 117.7(6) . . ?
C42 C43 C44 120.9(6) . . ?
C43 C44 C45 113.1(7) . . ?
C46 C45 C44 116.6(6) . . ?
C43' C42' C41' 121.8(10) . . ?
C42' C43' C44' 119.1(11) . . ?
C45' C44' C43' 119.2(10) . . ?
C46' C45' C44' 120.7(12) . . ?
C53 C52 C51 115.4(10) . . ?
C52 C53 C54 114.8(8) . . ?
C53 C54 C55 115.2(8) . . ?
C56 C55 C54 113.5(8) . . ?
C51' C52' C53' 116.0(12) . . ?
C54' C53' C52' 113.0(10) . . ?
C55' C54' C53' 116.1(10) . . ?
C54' C55' C56' 112.6(10) . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_2-Cu2_L3_2
_database_code_depnum_ccdc_archive 'CCDC 1511424'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H61 Cu2 N7'
_chemical_formula_sum            'C49 H61 Cu2 N7'
_chemical_formula_weight         875.12

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   18.3602(8)
_cell_length_b                   12.4769(5)
_cell_length_c                   10.1119(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.858(5)
_cell_angle_gamma                90
_cell_volume                     2248.98(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1444
_cell_measurement_theta_min      2.8700
_cell_measurement_theta_max      25.5910

_exptl_crystal_description       blocks
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            3949
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.672
_diffrn_reflns_theta_max         28.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3247
_reflns_number_gt                2882
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_max     0.813
_reflns_Friedel_fraction_full    0.990

_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.21(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3247
_refine_ls_number_parameters     270
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.13098(3) 0.17922(6) 0.60709(6) 0.03179(19) Uani 1 1 d . . . . .
N1 N 0.1944(2) 0.2388(3) 0.7743(4) 0.0251(9) Uani 1 1 d . . . . .
C1 C 0.1976(2) 0.1991(4) 0.8959(5) 0.0262(13) Uani 1 1 d . . . . .
C2 C 0.1585(3) 0.1081(4) 0.9187(5) 0.0320(13) Uani 1 1 d . . . . .
H2A H 0.1645 0.0895 1.0118 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1111(3) 0.0391(5) 0.8251(6) 0.0300(13) Uani 1 1 d . . . . .
N3 N 0.0964(2) 0.0522(3) 0.6901(4) 0.0288(10) Uani 1 1 d . . . . .
C4 C 0.2443(3) 0.2547(5) 1.0199(5) 0.0363(14) Uani 1 1 d . . . . .
H4A H 0.2977 0.2461 1.0218 0.055 Uiso 1 1 calc R U . . .
H4B H 0.2341 0.2229 1.1022 0.055 Uiso 1 1 calc R U . . .
H4C H 0.2317 0.3311 1.0162 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0736(3) -0.0484(5) 0.8885(6) 0.0440(16) Uani 1 1 d . . . . .
H5A H 0.0206 -0.0534 0.8404 0.066 Uiso 1 1 calc R U . . .
H5B H 0.0775 -0.0316 0.9846 0.066 Uiso 1 1 calc R U . . .
H5C H 0.0985 -0.1170 0.8816 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0487(3) -0.0157(4) 0.5974(5) 0.0264(12) Uani 1 1 d . . . . .
N7 N 0.0000 0.0370(5) 0.5000 0.0258(14) Uani 1 2 d S T P . .
C8 C 0.0000 -0.1817(7) 0.5000 0.035(2) Uani 1 2 d S T P . .
H8A H 0.0000 -0.2579 0.5000 0.042 Uiso 1 2 calc R U P . .
C9 C 0.0511(3) -0.1269(4) 0.5978(6) 0.0321(14) Uani 1 1 d . . . . .
H9A H 0.0874 -0.1643 0.6646 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2375(3) 0.3319(4) 0.7583(5) 0.0213(11) Uani 1 1 d . . . . .
C11 C 0.3095(3) 0.3175(4) 0.7366(5) 0.0241(11) Uani 1 1 d . . . . .
C12 C 0.3460(3) 0.4060(5) 0.7002(5) 0.0320(13) Uani 1 1 d . . . . .
H12A H 0.3946 0.3978 0.6843 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3127(3) 0.5057(5) 0.6867(6) 0.0380(16) Uani 1 1 d . . . . .
H13A H 0.3382 0.5652 0.6602 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2428(3) 0.5195(4) 0.7114(5) 0.0319(13) Uani 1 1 d . . . . .
H14A H 0.2205 0.5887 0.7029 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2045(3) 0.4325(4) 0.7488(5) 0.0270(12) Uani 1 1 d . . . . .
C16 C 0.3442(3) 0.2070(4) 0.7456(5) 0.0318(14) Uani 1 1 d . . . . .
H16A H 0.3165 0.1597 0.7966 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4280(3) 0.2080(5) 0.8235(6) 0.0471(18) Uani 1 1 d . . . . .
H17A H 0.4570 0.2496 0.7718 0.071 Uiso 1 1 calc R U . . .
H17B H 0.4470 0.1344 0.8346 0.071 Uiso 1 1 calc R U . . .
H17C H 0.4328 0.2407 0.9133 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3356(3) 0.1603(6) 0.6041(6) 0.0482(17) Uani 1 1 d . . . . .
H18A H 0.2828 0.1636 0.5546 0.072 Uiso 1 1 calc R U . . .
H18B H 0.3524 0.0855 0.6115 0.072 Uiso 1 1 calc R U . . .
H18C H 0.3660 0.2017 0.5549 0.072 Uiso 1 1 calc R U . . .
C19 C 0.1264(3) 0.4490(5) 0.7755(6) 0.0367(14) Uani 1 1 d . . . . .
H19A H 0.1115 0.3794 0.8106 0.044 Uiso 1 1 calc R U . . .
C20 C 0.0675(4) 0.4753(8) 0.6473(7) 0.068(2) Uani 1 1 d . . . . .
H20A H 0.0785 0.5453 0.6127 0.102 Uiso 1 1 calc R U . . .
H20B H 0.0180 0.4775 0.6679 0.102 Uiso 1 1 calc R U . . .
H20C H 0.0677 0.4203 0.5783 0.102 Uiso 1 1 calc R U . . .
C21 C 0.1251(4) 0.5329(6) 0.8832(7) 0.060(2) Uani 1 1 d . . . . .
H21A H 0.1652 0.5180 0.9644 0.090 Uiso 1 1 calc R U . . .
H21B H 0.0765 0.5309 0.9072 0.090 Uiso 1 1 calc R U . . .
H21C H 0.1329 0.6039 0.8477 0.090 Uiso 1 1 calc R U . . .
N31 N 0.1158(3) 0.2506(3) 0.4298(5) 0.0332(11) Uani 1 1 d . . . . .
C32 C 0.1645(4) 0.3220(5) 0.4011(6) 0.0396(14) Uani 1 1 d . . . . .
H32A H 0.2073 0.3404 0.4709 0.048 Uiso 1 1 calc R U . . .
C33 C 0.1557(4) 0.3688(6) 0.2784(7) 0.0482(18) Uani 1 1 d . . . . .
H33A H 0.1925 0.4172 0.2619 0.058 Uiso 1 1 calc R U . . .
C34 C 0.0923(4) 0.3457(6) 0.1757(7) 0.062(2) Uani 1 1 d . . . . .
H34A H 0.0842 0.3794 0.0891 0.074 Uiso 1 1 calc R U . . .
C35 C 0.0414(4) 0.2729(6) 0.2030(6) 0.0525(19) Uani 1 1 d . . . . .
H35A H -0.0019 0.2536 0.1349 0.063 Uiso 1 1 calc R U . . .
C36 C 0.0549(3) 0.2286(5) 0.3316(5) 0.0345(13) Uani 1 1 d . . . . .
H36A H 0.0190 0.1801 0.3511 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.956(4) . ?
Cu1 N31 1.961(4) . ?
Cu1 N3 1.968(4) . ?
N1 C1 1.314(6) . ?
N1 C10 1.436(6) . ?
C1 C2 1.391(7) . ?
C1 C4 1.508(7) . ?
C2 C3 1.414(7) . ?
C3 N3 1.337(6) . ?
C3 C5 1.513(7) . ?
N3 C6 1.404(7) . ?
C6 N7 1.334(6) . ?
C6 C9 1.387(8) . ?
N7 C6 1.334(6) 2_556 ?
C8 C9 1.372(7) 2_556 ?
C8 C9 1.372(7) . ?
C10 C15 1.386(7) . ?
C10 C11 1.402(6) . ?
C11 C12 1.387(7) . ?
C11 C16 1.513(7) . ?
C12 C13 1.378(8) . ?
C13 C14 1.377(8) . ?
C14 C15 1.395(7) . ?
C15 C19 1.534(7) . ?
C16 C18 1.517(7) . ?
C16 C17 1.550(7) . ?
C19 C20 1.512(8) . ?
C19 C21 1.515(9) . ?
N31 C36 1.334(6) . ?
N31 C32 1.343(7) . ?
C32 C33 1.346(8) . ?
C33 C34 1.393(10) . ?
C34 C35 1.378(10) . ?
C35 C36 1.379(8) . ?

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 N31 122.86(19) . . ?
N1 Cu1 N3 97.10(17) . . ?
N31 Cu1 N3 139.97(18) . . ?
C1 N1 C10 120.6(4) . . ?
C1 N1 Cu1 123.3(4) . . ?
C10 N1 Cu1 116.1(3) . . ?
N1 C1 C2 123.6(5) . . ?
N1 C1 C4 119.5(5) . . ?
C2 C1 C4 116.8(4) . . ?
C1 C2 C3 130.2(5) . . ?
N3 C3 C2 123.4(5) . . ?
N3 C3 C5 121.3(5) . . ?
C2 C3 C5 115.2(5) . . ?
C3 N3 C6 123.3(5) . . ?
C3 N3 Cu1 121.8(4) . . ?
C6 N3 Cu1 114.5(3) . . ?
N7 C6 C9 120.7(5) . . ?
N7 C6 N3 113.3(5) . . ?
C9 C6 N3 126.0(5) . . ?
C6 N7 C6 120.9(6) 2_556 . ?
C9 C8 C9 120.1(8) 2_556 . ?
C8 C9 C6 118.7(6) . . ?
C15 C10 C11 121.2(5) . . ?
C15 C10 N1 119.8(4) . . ?
C11 C10 N1 118.6(4) . . ?
C12 C11 C10 118.2(5) . . ?
C12 C11 C16 121.2(5) . . ?
C10 C11 C16 120.5(4) . . ?
C13 C12 C11 120.9(5) . . ?
C14 C13 C12 120.4(5) . . ?
C13 C14 C15 120.3(5) . . ?
C10 C15 C14 118.9(5) . . ?
C10 C15 C19 121.4(5) . . ?
C14 C15 C19 119.7(5) . . ?
C11 C16 C18 110.2(4) . . ?
C11 C16 C17 112.1(4) . . ?
C18 C16 C17 110.5(5) . . ?
C20 C19 C21 109.5(6) . . ?
C20 C19 C15 112.6(5) . . ?
C21 C19 C15 113.3(5) . . ?
C36 N31 C32 117.3(5) . . ?
C36 N31 Cu1 119.9(4) . . ?
C32 N31 Cu1 122.8(4) . . ?
N31 C32 C33 123.2(6) . . ?
C32 C33 C34 119.5(7) . . ?
C35 C34 C33 118.3(6) . . ?
C34 C35 C36 118.4(7) . . ?
N31 C36 C35 123.3(6) . . ?

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_2-Cu2_L1_2-Et2O
_database_code_depnum_ccdc_archive 'CCDC 1511420'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H81 Cu2 N5 P2, C4 H10 O'
_chemical_formula_sum            'C79 H91 Cu2 N5 O P2'
_chemical_formula_weight         1315.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   12.5893(3)
_cell_length_b                   17.0144(5)
_cell_length_c                   18.6054(5)
_cell_angle_alpha                67.890(3)
_cell_angle_beta                 78.6668(19)
_cell_angle_gamma                75.182(2)
_cell_volume                     3547.01(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18608
_cell_measurement_theta_min      2.5490
_cell_measurement_theta_max      72.4190

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.524
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2556
_diffrn_reflns_number            29555
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.580
_diffrn_reflns_theta_max         72.509
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13737
_reflns_number_gt                11660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0577P)²+0.7344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13737
_refine_ls_number_parameters     840
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28623(2) 0.31008(2) 0.36952(2) 0.02887(7) Uani 1 1 d . . . . .
Cu2 Cu 0.14556(2) 0.25400(2) 0.08705(2) 0.02977(7) Uani 1 1 d . . . . .
P1 P 0.17103(3) 0.23109(3) 0.44970(2) 0.02944(9) Uani 1 1 d . . . . .
P2 P 0.27396(3) 0.31804(3) 0.00775(2) 0.03139(10) Uani 1 1 d . . . . .
N1 N 0.43372(11) 0.32300(9) 0.37795(8) 0.0297(3) Uani 1 1 d . . . . .
C1 C 0.48769(14) 0.37841(11) 0.32120(10) 0.0317(3) Uani 1 1 d . . . . .
C2 C 0.44721(14) 0.43342(12) 0.25058(10) 0.0348(4) Uani 1 1 d . . . . .
H2A H 0.4941 0.4709 0.2162 0.042 Uiso 1 1 calc R U . . .
C3 C 0.34731(14) 0.44148(11) 0.22286(10) 0.0330(3) Uani 1 1 d . . . . .
N3 N 0.27043(11) 0.39609(9) 0.26398(8) 0.0293(3) Uani 1 1 d . . . . .
C4 C 0.60198(15) 0.38429(14) 0.33086(12) 0.0431(4) Uani 1 1 d . . . . .
H4A H 0.5962 0.4089 0.3717 0.065 Uiso 1 1 calc R U . . .
H4B H 0.6346 0.4214 0.2815 0.065 Uiso 1 1 calc R U . . .
H4C H 0.6489 0.3263 0.3457 0.065 Uiso 1 1 calc R U . . .
C5 C 0.33298(18) 0.50273(15) 0.14031(12) 0.0470(5) Uani 1 1 d . . . . .
H5A H 0.3062 0.4747 0.1120 0.071 Uiso 1 1 calc R U . . .
H5B H 0.4042 0.5178 0.1139 0.071 Uiso 1 1 calc R U . . .
H5C H 0.2793 0.5554 0.1415 0.071 Uiso 1 1 calc R U . . .
C6 C 0.17095(13) 0.41145(11) 0.23168(9) 0.0288(3) Uani 1 1 d . . . . .
N7 N 0.15349(11) 0.34492(9) 0.21664(8) 0.0280(3) Uani 1 1 d . . . . .
C8 C 0.05672(13) 0.35358(11) 0.19133(9) 0.0286(3) Uani 1 1 d . . . . .
C9 C -0.02458(14) 0.42859(12) 0.17980(10) 0.0329(3) Uani 1 1 d . . . . .
H9A H -0.0922 0.4329 0.1619 0.040 Uiso 1 1 calc R U . . .
C10 C -0.00480(15) 0.49666(11) 0.19500(11) 0.0351(4) Uani 1 1 d . . . . .
H10A H -0.0589 0.5486 0.1875 0.042 Uiso 1 1 calc R U . . .
C11 C 0.09437(15) 0.48890(11) 0.22128(10) 0.0333(3) Uani 1 1 d . . . . .
H11A H 0.1096 0.5351 0.2319 0.040 Uiso 1 1 calc R U . . .
N12 N 0.04584(11) 0.28277(9) 0.17295(8) 0.0299(3) Uani 1 1 d . . . . .
C12 C -0.03115(15) 0.23784(12) 0.21441(11) 0.0357(4) Uani 1 1 d . . . . .
C13 C -0.05014(15) 0.16716(13) 0.20108(11) 0.0393(4) Uani 1 1 d . . . . .
H13A H -0.1110 0.1433 0.2329 0.047 Uiso 1 1 calc R U . . .
C14 C 0.00711(15) 0.12621(12) 0.14780(11) 0.0363(4) Uani 1 1 d . . . . .
N14 N 0.09258(12) 0.15120(9) 0.09677(8) 0.0325(3) Uani 1 1 d . . . . .
C15 C -0.10085(19) 0.25842(16) 0.28395(13) 0.0523(5) Uani 1 1 d . . . . .
H15A H -0.0582 0.2819 0.3070 0.078 Uiso 1 1 calc R U . . .
H15B H -0.1215 0.2054 0.3230 0.078 Uiso 1 1 calc R U . . .
H15C H -0.1679 0.3012 0.2668 0.078 Uiso 1 1 calc R U . . .
C16 C -0.0326(2) 0.04748(15) 0.15200(13) 0.0513(5) Uani 1 1 d . . . . .
H16A H -0.0640 0.0598 0.1038 0.077 Uiso 1 1 calc R U . . .
H16B H -0.0892 0.0335 0.1967 0.077 Uiso 1 1 calc R U . . .
H16C H 0.0299 -0.0018 0.1583 0.077 Uiso 1 1 calc R U . . .
C17 C 0.48935(13) 0.26435(11) 0.44376(10) 0.0312(3) Uani 1 1 d . . . . .
C18 C 0.48253(14) 0.28731(12) 0.51021(10) 0.0344(4) Uani 1 1 d . . . . .
C19 C 0.53324(16) 0.22605(14) 0.57464(11) 0.0419(4) Uani 1 1 d . . . . .
H19A H 0.5295 0.2405 0.6198 0.050 Uiso 1 1 calc R U . . .
C20 C 0.58851(16) 0.14509(14) 0.57415(12) 0.0462(5) Uani 1 1 d . . . . .
H20A H 0.6216 0.1041 0.6189 0.055 Uiso 1 1 calc R U . . .
C21 C 0.59576(16) 0.12362(13) 0.50850(12) 0.0434(4) Uani 1 1 d . . . . .
H21A H 0.6345 0.0679 0.5084 0.052 Uiso 1 1 calc R U . . .
C22 C 0.54707(15) 0.18256(12) 0.44238(11) 0.0365(4) Uani 1 1 d . . . . .
C23 C 0.41940(16) 0.37544(13) 0.51206(11) 0.0396(4) Uani 1 1 d . . . . .
H23A H 0.4287 0.4181 0.4580 0.048 Uiso 1 1 calc R U . . .
C24 C 0.29548(17) 0.37595(15) 0.53500(14) 0.0487(5) Uani 1 1 d . . . . .
H24A H 0.2565 0.4334 0.5358 0.073 Uiso 1 1 calc R U . . .
H24B H 0.2667 0.3620 0.4969 0.073 Uiso 1 1 calc R U . . .
H24C H 0.2840 0.3327 0.5870 0.073 Uiso 1 1 calc R U . . .
C25 C 0.4630(2) 0.40601(15) 0.56630(13) 0.0503(5) Uani 1 1 d . . . . .
H25A H 0.4195 0.4630 0.5653 0.075 Uiso 1 1 calc R U . . .
H25B H 0.4568 0.3646 0.6197 0.075 Uiso 1 1 calc R U . . .
H25C H 0.5407 0.4100 0.5486 0.075 Uiso 1 1 calc R U . . .
C26 C 0.55574(19) 0.15719(13) 0.37107(12) 0.0458(5) Uani 1 1 d . . . . .
H26A H 0.5326 0.2113 0.3267 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6725(2) 0.1162(3) 0.3471(2) 0.0913(12) Uani 1 1 d . . . . .
H27A H 0.7226 0.1549 0.3396 0.137 Uiso 1 1 calc R U . . .
H27B H 0.6958 0.0608 0.3880 0.137 Uiso 1 1 calc R U . . .
H27C H 0.6746 0.1063 0.2982 0.137 Uiso 1 1 calc R U . . .
C28 C 0.4801(2) 0.0972(2) 0.38232(18) 0.0722(8) Uani 1 1 d . . . . .
H28A H 0.4043 0.1232 0.3978 0.108 Uiso 1 1 calc R U . . .
H28B H 0.4826 0.0874 0.3333 0.108 Uiso 1 1 calc R U . . .
H28C H 0.5039 0.0419 0.4232 0.108 Uiso 1 1 calc R U . . .
C29 C 0.14514(15) 0.10248(11) 0.04707(10) 0.0341(4) Uani 1 1 d . . . . .
C30 C 0.24426(17) 0.04179(13) 0.06557(12) 0.0414(4) Uani 1 1 d D . . . .
C31 C 0.29572(18) -0.00302(13) 0.01447(13) 0.0460(4) Uani 1 1 d . . . . .
H31A H 0.3625 -0.0443 0.0264 0.055 Uiso 1 1 calc R U . . .
C32 C 0.25206(18) 0.01124(13) -0.05248(12) 0.0448(4) Uani 1 1 d . . . . .
H32A H 0.2882 -0.0201 -0.0863 0.054 Uiso 1 1 calc R U . . .
C33 C 0.15543(17) 0.07135(13) -0.07042(11) 0.0400(4) Uani 1 1 d . . . . .
H33A H 0.1259 0.0812 -0.1170 0.048 Uiso 1 1 calc R U . . .
C34 C 0.10005(16) 0.11796(12) -0.02177(11) 0.0357(4) Uani 1 1 d . . . . .
C35 C 0.2973(4) 0.0273(4) 0.1374(3) 0.0498(9) Uani 0.820(16) 1 d D U P A 1
H35A H 0.2598 0.0757 0.1573 0.060 Uiso 0.820(16) 1 calc R U P A 1
C36 C 0.2739(5) -0.0567(5) 0.2010(2) 0.0811(16) Uani 0.820(16) 1 d D U P A 1
H36A H 0.3079 -0.0664 0.2474 0.122 Uiso 0.820(16) 1 calc R U P A 1
H36B H 0.1939 -0.0525 0.2143 0.122 Uiso 0.820(16) 1 calc R U P A 1
H36C H 0.3050 -0.1052 0.1819 0.122 Uiso 0.820(16) 1 calc R U P A 1
C37 C 0.4212(5) 0.0278(3) 0.1222(3) 0.0690(11) Uani 0.820(16) 1 d D U P A 1
H37A H 0.4489 0.0181 0.1711 0.103 Uiso 0.820(16) 1 calc R U P A 1
H37B H 0.4605 -0.0184 0.1016 0.103 Uiso 0.820(16) 1 calc R U P A 1
H37C H 0.4334 0.0839 0.0841 0.103 Uiso 0.820(16) 1 calc R U P A 1
C35' C 0.2804(16) 0.0078(12) 0.1484(9) 0.041(5) Uiso 0.180(16) 1 d D U P A 2
H35B H 0.2231 0.0350 0.1821 0.050 Uiso 0.180(16) 1 calc R U P A 2
C36' C 0.3053(17) -0.0905(12) 0.1902(11) 0.060(5) Uiso 0.180(16) 1 d D U P A 2
H36D H 0.2381 -0.1132 0.1986 0.090 Uiso 0.180(16) 1 calc R U P A 2
H36E H 0.3629 -0.1176 0.1581 0.090 Uiso 0.180(16) 1 calc R U P A 2
H36F H 0.3309 -0.1036 0.2407 0.090 Uiso 0.180(16) 1 calc R U P A 2
C37' C 0.387(2) 0.0411(13) 0.1362(13) 0.060(5) Uiso 0.180(16) 1 d D U P A 2
H37D H 0.3731 0.1040 0.1095 0.091 Uiso 0.180(16) 1 calc R U P A 2
H37E H 0.4124 0.0273 0.1870 0.091 Uiso 0.180(16) 1 calc R U P A 2
H37F H 0.4444 0.0134 0.1044 0.091 Uiso 0.180(16) 1 calc R U P A 2
C38 C -0.00420(16) 0.18568(13) -0.04477(11) 0.0408(4) Uani 1 1 d . . . . .
H38A H -0.0465 0.1945 0.0040 0.049 Uiso 1 1 calc R U . . .
C39 C 0.0256(2) 0.27159(15) -0.09842(17) 0.0593(6) Uani 1 1 d . . . . .
H39A H -0.0422 0.3147 -0.1129 0.089 Uiso 1 1 calc R U . . .
H39B H 0.0673 0.2912 -0.0714 0.089 Uiso 1 1 calc R U . . .
H39C H 0.0708 0.2643 -0.1456 0.089 Uiso 1 1 calc R U . . .
C40 C -0.0804(2) 0.15917(17) -0.08250(15) 0.0555(5) Uani 1 1 d . . . . .
H40A H -0.0991 0.1037 -0.0474 0.083 Uiso 1 1 calc R U . . .
H40B H -0.1483 0.2036 -0.0921 0.083 Uiso 1 1 calc R U . . .
H40C H -0.0427 0.1532 -0.1321 0.083 Uiso 1 1 calc R U . . .
C41 C 0.18977(15) 0.18771(12) 0.55378(10) 0.0353(4) Uani 1 1 d . . . . .
C42 C 0.1068(2) 0.19832(19) 0.61230(13) 0.0588(6) Uani 1 1 d . . . . .
H42A H 0.0345 0.2285 0.5995 0.071 Uiso 1 1 calc R U . . .
C43 C 0.1283(2) 0.1652(2) 0.68955(14) 0.0782(9) Uani 1 1 d . . . . .
H43A H 0.0709 0.1736 0.7291 0.094 Uiso 1 1 calc R U . . .
C44 C 0.2323(2) 0.12008(19) 0.70953(13) 0.0607(6) Uani 1 1 d . . . . .
H44A H 0.2464 0.0970 0.7626 0.073 Uiso 1 1 calc R U . . .
C45 C 0.31464(19) 0.10901(15) 0.65240(12) 0.0480(5) Uani 1 1 d . . . . .
H45A H 0.3863 0.0778 0.6658 0.058 Uiso 1 1 calc R U . . .
C46 C 0.29442(16) 0.14319(13) 0.57448(11) 0.0407(4) Uani 1 1 d . . . . .
H46A H 0.3528 0.1360 0.5351 0.049 Uiso 1 1 calc R U . . .
C47 C 0.16663(13) 0.13491(11) 0.42940(10) 0.0327(3) Uani 1 1 d . . . . .
C48 C 0.17386(17) 0.14263(13) 0.35175(12) 0.0419(4) Uani 1 1 d . . . . .
H48A H 0.1883 0.1945 0.3115 0.050 Uiso 1 1 calc R U . . .
C49 C 0.16005(19) 0.07469(15) 0.33276(13) 0.0509(5) Uani 1 1 d . . . . .
H49A H 0.1634 0.0806 0.2795 0.061 Uiso 1 1 calc R U . . .
C50 C 0.14138(18) -0.00153(14) 0.39097(14) 0.0494(5) Uani 1 1 d . . . . .
H50A H 0.1321 -0.0479 0.3777 0.059 Uiso 1 1 calc R U . . .
C51 C 0.13614(16) -0.01039(13) 0.46815(13) 0.0450(4) Uani 1 1 d . . . . .
H51A H 0.1245 -0.0632 0.5080 0.054 Uiso 1 1 calc R U . . .
C52 C 0.14788(15) 0.05762(12) 0.48777(11) 0.0378(4) Uani 1 1 d . . . . .
H52A H 0.1432 0.0516 0.5411 0.045 Uiso 1 1 calc R U . . .
C53 C 0.02538(14) 0.28606(12) 0.44844(10) 0.0347(4) Uani 1 1 d . . . . .
C54 C 0.00084(17) 0.37468(13) 0.41314(12) 0.0440(4) Uani 1 1 d . . . . .
H54A H 0.0590 0.4057 0.3902 0.053 Uiso 1 1 calc R U . . .
C55 C -0.10858(19) 0.41899(17) 0.41089(15) 0.0581(6) Uani 1 1 d . . . . .
H55A H -0.1250 0.4801 0.3865 0.070 Uiso 1 1 calc R U . . .
C56 C -0.19274(18) 0.37430(19) 0.44401(15) 0.0590(6) Uani 1 1 d . . . . .
H56A H -0.2674 0.4048 0.4435 0.071 Uiso 1 1 calc R U . . .
C57 C -0.16968(17) 0.28594(19) 0.47785(16) 0.0579(6) Uani 1 1 d . . . . .
H57A H -0.2283 0.2553 0.4997 0.069 Uiso 1 1 calc R U . . .
C58 C -0.06086(16) 0.24121(15) 0.48024(14) 0.0473(5) Uani 1 1 d . . . . .
H58A H -0.0451 0.1799 0.5036 0.057 Uiso 1 1 calc R U . . .
C59 C 0.25510(15) 0.43474(12) -0.01587(10) 0.0348(4) Uani 1 1 d . . . . .
C60 C 0.15258(15) 0.48044(12) 0.00429(10) 0.0361(4) Uani 1 1 d . . . . .
H60A H 0.0940 0.4507 0.0306 0.043 Uiso 1 1 calc R U . . .
C61 C 0.13503(17) 0.56937(13) -0.01372(12) 0.0428(4) Uani 1 1 d . . . . .
H61A H 0.0648 0.6002 0.0005 0.051 Uiso 1 1 calc R U . . .
C62 C 0.21985(19) 0.61317(14) -0.05243(13) 0.0486(5) Uani 1 1 d . . . . .
H62A H 0.2076 0.6742 -0.0656 0.058 Uiso 1 1 calc R U . . .
C63 C 0.3227(2) 0.56790(15) -0.07200(14) 0.0533(5) Uani 1 1 d . . . . .
H63A H 0.3812 0.5979 -0.0981 0.064 Uiso 1 1 calc R U . . .
C64 C 0.34059(18) 0.47940(14) -0.05375(13) 0.0474(5) Uani 1 1 d . . . . .
H64A H 0.4115 0.4487 -0.0670 0.057 Uiso 1 1 calc R U . . .
C65 C 0.40799(15) 0.27756(12) 0.04629(11) 0.0363(4) Uani 1 1 d . . . . .
C66 C 0.40798(18) 0.26782(15) 0.12403(12) 0.0473(5) Uani 1 1 d . . . . .
H66A H 0.3405 0.2810 0.1545 0.057 Uiso 1 1 calc R U . . .
C67 C 0.5068(2) 0.23889(19) 0.15679(14) 0.0620(6) Uani 1 1 d . . . . .
H67A H 0.5067 0.2333 0.2096 0.074 Uiso 1 1 calc R U . . .
C68 C 0.6050(2) 0.21811(17) 0.11370(16) 0.0593(6) Uani 1 1 d . . . . .
H68A H 0.6722 0.1977 0.1370 0.071 Uiso 1 1 calc R U . . .
C69 C 0.60598(18) 0.22681(17) 0.03761(16) 0.0582(6) Uani 1 1 d . . . . .
H69A H 0.6737 0.2120 0.0081 0.070 Uiso 1 1 calc R U . . .
C70 C 0.50768(17) 0.25738(15) 0.00308(13) 0.0486(5) Uani 1 1 d . . . . .
H70A H 0.5089 0.2644 -0.0502 0.058 Uiso 1 1 calc R U . . .
C71 C 0.30317(14) 0.30588(12) -0.08845(10) 0.0347(4) Uani 1 1 d . . . . .
C72 C 0.33478(16) 0.22269(13) -0.09136(11) 0.0403(4) Uani 1 1 d . . . . .
H72A H 0.3456 0.1747 -0.0444 0.048 Uiso 1 1 calc R U . . .
C73 C 0.35086(18) 0.20847(14) -0.16188(12) 0.0457(4) Uani 1 1 d . . . . .
H73A H 0.3744 0.1513 -0.1631 0.055 Uiso 1 1 calc R U . . .
C74 C 0.33237(19) 0.27806(16) -0.23036(12) 0.0513(5) Uani 1 1 d . . . . .
H74A H 0.3418 0.2686 -0.2786 0.062 Uiso 1 1 calc R U . . .
C75 C 0.30021(19) 0.36127(16) -0.22831(12) 0.0509(5) Uani 1 1 d . . . . .
H75A H 0.2874 0.4090 -0.2752 0.061 Uiso 1 1 calc R U . . .
C76 C 0.28655(17) 0.37543(14) -0.15796(11) 0.0423(4) Uani 1 1 d . . . . .
H76A H 0.2657 0.4329 -0.1572 0.051 Uiso 1 1 calc R U . . .
O80 O 0.7875(5) 0.3631(3) 0.7101(2) 0.0945(13) Uani 0.684(9) 1 d D U P B 1
C81 C 0.6738(7) 0.3481(7) 0.7171(5) 0.121(2) Uani 0.684(9) 1 d D U P B 1
H81A H 0.6235 0.4037 0.6935 0.146 Uiso 0.684(9) 1 calc R U P B 1
H81B H 0.6745 0.3090 0.6888 0.146 Uiso 0.684(9) 1 calc R U P B 1
C82 C 0.6358(6) 0.3106(5) 0.7969(5) 0.110(2) Uani 0.684(9) 1 d D U P B 1
H82A H 0.5610 0.3007 0.8016 0.164 Uiso 0.684(9) 1 calc R U P B 1
H82B H 0.6855 0.2553 0.8199 0.164 Uiso 0.684(9) 1 calc R U P B 1
H82C H 0.6347 0.3498 0.8246 0.164 Uiso 0.684(9) 1 calc R U P B 1
C83 C 0.8086(8) 0.4171(6) 0.6323(4) 0.138(3) Uani 0.684(9) 1 d D U P B 1
H83A H 0.7860 0.3945 0.5970 0.165 Uiso 0.684(9) 1 calc R U P B 1
H83B H 0.7635 0.4759 0.6252 0.165 Uiso 0.684(9) 1 calc R U P B 1
C84 C 0.9184(9) 0.4225(6) 0.6118(5) 0.135(3) Uani 0.684(9) 1 d D U P B 1
H84A H 0.9290 0.4606 0.5574 0.202 Uiso 0.684(9) 1 calc R U P B 1
H84B H 0.9409 0.4460 0.6459 0.202 Uiso 0.684(9) 1 calc R U P B 1
H84C H 0.9634 0.3646 0.6176 0.202 Uiso 0.684(9) 1 calc R U P B 1
O80' O 0.8278(11) 0.3398(10) 0.6925(9) 0.143(4) Uiso 0.316(9) 1 d D U P B 2
C81' C 0.7137(14) 0.3741(13) 0.6957(12) 0.130(4) Uiso 0.316(9) 1 d D U P B 2
H81C H 0.6880 0.3843 0.6454 0.156 Uiso 0.316(9) 1 calc R U P B 2
H81D H 0.6994 0.4305 0.7034 0.156 Uiso 0.316(9) 1 calc R U P B 2
C82' C 0.6530(17) 0.3180(16) 0.7569(16) 0.138(5) Uiso 0.316(9) 1 d D U P B 2
H82D H 0.5740 0.3441 0.7572 0.206 Uiso 0.316(9) 1 calc R U P B 2
H82E H 0.6658 0.2624 0.7490 0.206 Uiso 0.316(9) 1 calc R U P B 2
H82F H 0.6772 0.3086 0.8070 0.206 Uiso 0.316(9) 1 calc R U P B 2
C83' C 0.8816(14) 0.3963(14) 0.6290(11) 0.125(5) Uiso 0.316(9) 1 d D U P B 2
H83C H 0.8404 0.4565 0.6200 0.150 Uiso 0.316(9) 1 calc R U P B 2
H83D H 0.8836 0.3826 0.5815 0.150 Uiso 0.316(9) 1 calc R U P B 2
C84' C 0.9910(11) 0.3888(10) 0.6434(9) 0.105(4) Uiso 0.316(9) 1 d D U P B 2
H84D H 1.0281 0.4287 0.5984 0.157 Uiso 0.316(9) 1 calc R U P B 2
H84E H 0.9887 0.4031 0.6900 0.157 Uiso 0.316(9) 1 calc R U P B 2
H84F H 1.0318 0.3293 0.6515 0.157 Uiso 0.316(9) 1 calc R U 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 N1 1.9672(13) . ?
Cu1 N3 1.9694(14) . ?
Cu1 P1 2.1845(5) . ?
Cu2 N14 1.9617(14) . ?
Cu2 N12 1.9637(14) . ?
Cu2 P2 2.1750(5) . ?
P1 C47 1.8286(19) . ?
P1 C53 1.8333(18) . ?
P1 C41 1.8344(18) . ?
P2 C59 1.8262(19) . ?
P2 C65 1.8289(19) . ?
P2 C71 1.8338(18) . ?
N1 C1 1.327(2) . ?
N1 C17 1.430(2) . ?
C1 C2 1.398(2) . ?
C1 C4 1.517(2) . ?
C2 C3 1.407(2) . ?
C3 N3 1.329(2) . ?
C3 C5 1.512(3) . ?
N3 C6 1.417(2) . ?
C6 N7 1.341(2) . ?
C6 C11 1.391(2) . ?
N7 C8 1.345(2) . ?
C8 C9 1.391(2) . ?
C8 N12 1.414(2) . ?
C9 C10 1.380(3) . ?
C10 C11 1.387(2) . ?
N12 C12 1.327(2) . ?
C12 C13 1.400(3) . ?
C12 C15 1.518(3) . ?
C13 C14 1.404(3) . ?
C14 N14 1.330(2) . ?
C14 C16 1.516(3) . ?
N14 C29 1.427(2) . ?
C17 C22 1.403(3) . ?
C17 C18 1.412(3) . ?
C18 C19 1.397(3) . ?
C18 C23 1.516(3) . ?
C19 C20 1.378(3) . ?
C20 C21 1.382(3) . ?
C21 C22 1.396(3) . ?
C22 C26 1.519(3) . ?
C23 C25 1.533(3) . ?
C23 C24 1.533(3) . ?
C26 C28 1.500(3) . ?
C26 C27 1.516(4) . ?
C29 C30 1.409(3) . ?
C29 C34 1.410(3) . ?
C30 C31 1.398(3) . ?
C30 C35 1.520(4) . ?
C30 C35' 1.544(14) . ?
C31 C32 1.373(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.394(3) . ?
C34 C38 1.520(3) . ?
C35 C36 1.529(6) . ?
C35 C37 1.530(5) . ?
C35' C36' 1.533(14) . ?
C35' C37' 1.535(14) . ?
C38 C39 1.519(3) . ?
C38 C40 1.530(3) . ?
C41 C42 1.383(3) . ?
C41 C46 1.388(3) . ?
C42 C43 1.386(3) . ?
C43 C44 1.380(4) . ?
C44 C45 1.363(3) . ?
C45 C46 1.393(3) . ?
C47 C48 1.387(3) . ?
C47 C52 1.396(2) . ?
C48 C49 1.388(3) . ?
C49 C50 1.382(3) . ?
C50 C51 1.376(3) . ?
C51 C52 1.386(3) . ?
C53 C54 1.377(3) . ?
C53 C58 1.394(3) . ?
C54 C55 1.391(3) . ?
C55 C56 1.372(4) . ?
C56 C57 1.370(4) . ?
C57 C58 1.387(3) . ?
C59 C60 1.388(3) . ?
C59 C64 1.396(3) . ?
C60 C61 1.388(3) . ?
C61 C62 1.384(3) . ?
C62 C63 1.385(3) . ?
C63 C64 1.380(3) . ?
C65 C70 1.389(3) . ?
C65 C66 1.393(3) . ?
C66 C67 1.385(3) . ?
C67 C68 1.378(4) . ?
C68 C69 1.365(4) . ?
C69 C70 1.395(3) . ?
C71 C72 1.388(3) . ?
C71 C76 1.394(3) . ?
C72 C73 1.390(3) . ?
C73 C74 1.385(3) . ?
C74 C75 1.383(3) . ?
C75 C76 1.389(3) . ?
O80 C83 1.408(7) . ?
O80 C81 1.490(8) . ?
C81 C82 1.416(9) . ?
C83 C84 1.376(10) . ?
O80' C83' 1.394(13) . ?
O80' C81' 1.405(14) . ?
C81' C82' 1.415(15) . ?
C83' C84' 1.420(15) . ?

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 N3 96.98(6) . . ?
N1 Cu1 P1 132.99(4) . . ?
N3 Cu1 P1 130.01(4) . . ?
N14 Cu2 N12 97.83(6) . . ?
N14 Cu2 P2 132.15(5) . . ?
N12 Cu2 P2 130.01(4) . . ?
C47 P1 C53 101.15(8) . . ?
C47 P1 C41 102.94(8) . . ?
C53 P1 C41 103.35(8) . . ?
C47 P1 Cu1 115.28(6) . . ?
C53 P1 Cu1 114.44(6) . . ?
C41 P1 Cu1 117.57(6) . . ?
C59 P2 C65 102.34(8) . . ?
C59 P2 C71 103.19(8) . . ?
C65 P2 C71 103.94(9) . . ?
C59 P2 Cu2 117.42(6) . . ?
C65 P2 Cu2 112.46(6) . . ?
C71 P2 Cu2 115.74(6) . . ?
C1 N1 C17 118.75(14) . . ?
C1 N1 Cu1 122.24(11) . . ?
C17 N1 Cu1 118.66(10) . . ?
N1 C1 C2 124.66(15) . . ?
N1 C1 C4 119.65(15) . . ?
C2 C1 C4 115.70(15) . . ?
C1 C2 C3 129.62(16) . . ?
N3 C3 C2 123.43(15) . . ?
N3 C3 C5 120.39(15) . . ?
C2 C3 C5 116.12(15) . . ?
C3 N3 C6 118.88(14) . . ?
C3 N3 Cu1 123.05(11) . . ?
C6 N3 Cu1 118.05(10) . . ?
N7 C6 C11 123.00(15) . . ?
N7 C6 N3 115.53(14) . . ?
C11 C6 N3 121.36(15) . . ?
C6 N7 C8 118.11(14) . . ?
N7 C8 C9 122.59(15) . . ?
N7 C8 N12 115.20(14) . . ?
C9 C8 N12 122.11(15) . . ?
C10 C9 C8 118.49(15) . . ?
C9 C10 C11 119.77(16) . . ?
C10 C11 C6 118.05(16) . . ?
C12 N12 C8 118.96(14) . . ?
C12 N12 Cu2 122.16(12) . . ?
C8 N12 Cu2 118.87(11) . . ?
N12 C12 C13 123.98(16) . . ?
N12 C12 C15 120.28(16) . . ?
C13 C12 C15 115.65(16) . . ?
C12 C13 C14 129.80(17) . . ?
N14 C14 C13 124.35(16) . . ?
N14 C14 C16 119.84(17) . . ?
C13 C14 C16 115.79(16) . . ?
C14 N14 C29 118.67(14) . . ?
C14 N14 Cu2 121.68(12) . . ?
C29 N14 Cu2 119.63(11) . . ?
C22 C17 C18 120.63(16) . . ?
C22 C17 N1 118.96(16) . . ?
C18 C17 N1 120.37(16) . . ?
C19 C18 C17 118.23(18) . . ?
C19 C18 C23 121.04(17) . . ?
C17 C18 C23 120.71(15) . . ?
C20 C19 C18 121.42(19) . . ?
C19 C20 C21 119.87(17) . . ?
C20 C21 C22 121.03(19) . . ?
C21 C22 C17 118.80(18) . . ?
C21 C22 C26 120.00(18) . . ?
C17 C22 C26 121.19(16) . . ?
C18 C23 C25 112.92(17) . . ?
C18 C23 C24 110.95(16) . . ?
C25 C23 C24 110.02(17) . . ?
C28 C26 C27 108.8(2) . . ?
C28 C26 C22 112.27(18) . . ?
C27 C26 C22 113.0(2) . . ?
C30 C29 C34 120.50(17) . . ?
C30 C29 N14 119.64(16) . . ?
C34 C29 N14 119.81(16) . . ?
C31 C30 C29 118.36(19) . . ?
C31 C30 C35 120.3(2) . . ?
C29 C30 C35 121.3(2) . . ?
C31 C30 C35' 118.7(8) . . ?
C29 C30 C35' 121.2(8) . . ?
C32 C31 C30 121.56(19) . . ?
C31 C32 C33 119.64(18) . . ?
C32 C33 C34 121.54(18) . . ?
C33 C34 C29 118.40(18) . . ?
C33 C34 C38 120.02(17) . . ?
C29 C34 C38 121.56(16) . . ?
C30 C35 C36 109.1(4) . . ?
C30 C35 C37 114.6(3) . . ?
C36 C35 C37 111.1(3) . . ?
C36' C35' C37' 108.1(12) . . ?
C36' C35' C30 117.6(13) . . ?
C37' C35' C30 103.8(14) . . ?
C39 C38 C34 110.19(17) . . ?
C39 C38 C40 110.14(18) . . ?
C34 C38 C40 113.81(17) . . ?
C42 C41 C46 118.36(18) . . ?
C42 C41 P1 123.99(15) . . ?
C46 C41 P1 117.64(14) . . ?
C41 C42 C43 120.5(2) . . ?
C44 C43 C42 120.7(2) . . ?
C45 C44 C43 119.4(2) . . ?
C44 C45 C46 120.5(2) . . ?
C41 C46 C45 120.66(19) . . ?
C48 C47 C52 119.28(18) . . ?
C48 C47 P1 117.36(14) . . ?
C52 C47 P1 123.17(14) . . ?
C47 C48 C49 120.06(19) . . ?
C50 C49 C48 120.2(2) . . ?
C51 C50 C49 120.1(2) . . ?
C50 C51 C52 120.10(19) . . ?
C51 C52 C47 120.20(18) . . ?
C54 C53 C58 119.10(18) . . ?
C54 C53 P1 118.50(14) . . ?
C58 C53 P1 122.38(15) . . ?
C53 C54 C55 120.4(2) . . ?
C56 C55 C54 119.9(2) . . ?
C57 C56 C55 120.3(2) . . ?
C56 C57 C58 120.1(2) . . ?
C57 C58 C53 120.1(2) . . ?
C60 C59 C64 119.02(18) . . ?
C60 C59 P2 118.99(14) . . ?
C64 C59 P2 121.99(15) . . ?
C61 C60 C59 120.46(17) . . ?
C62 C61 C60 120.02(19) . . ?
C61 C62 C63 119.9(2) . . ?
C64 C63 C62 120.3(2) . . ?
C63 C64 C59 120.4(2) . . ?
C70 C65 C66 119.04(18) . . ?
C70 C65 P2 124.37(15) . . ?
C66 C65 P2 116.58(15) . . ?
C67 C66 C65 119.8(2) . . ?
C68 C67 C66 120.7(2) . . ?
C69 C68 C67 120.0(2) . . ?
C68 C69 C70 120.2(2) . . ?
C65 C70 C69 120.3(2) . . ?
C72 C71 C76 118.60(17) . . ?
C72 C71 P2 118.03(14) . . ?
C76 C71 P2 123.16(15) . . ?
C71 C72 C73 121.07(19) . . ?
C74 C73 C72 119.7(2) . . ?
C75 C74 C73 119.82(19) . . ?
C74 C75 C76 120.3(2) . . ?
C75 C76 C71 120.4(2) . . ?
C83 O80 C81 105.5(6) . . ?
C82 C81 O80 109.4(5) . . ?
C84 C83 O80 112.4(7) . . ?
C83' O80' C81' 108.8(14) . . ?
O80' C81' C82' 111.9(14) . . ?
O80' C83' C84' 110.1(13) . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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-Cu2_L1_2
_database_code_depnum_ccdc_archive 'CCDC 1511419'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H88 Cu2 N4 P2, 3(C4 H8 O)'
_chemical_formula_sum            'C88 H112 Cu2 N4 O3 P2'
_chemical_formula_weight         1462.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.5523(3)
_cell_length_b                   16.7641(4)
_cell_length_c                   20.9664(5)
_cell_angle_alpha                88.7166(19)
_cell_angle_beta                 78.054(2)
_cell_angle_gamma                85.895(2)
_cell_volume                     3962.18(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12570
_cell_measurement_theta_min      3.4980
_cell_measurement_theta_max      29.4470

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.628
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_reflns_number            34479
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         29.643
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18426
_reflns_number_gt                14649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0505P)²+2.8313P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18426
_refine_ls_number_parameters     985
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36022(2) 0.12797(2) 0.25564(2) 0.02100(7) Uani 1 1 d . . . . .
Cu2 Cu 0.56520(2) 0.41144(2) 0.24237(2) 0.01941(6) Uani 1 1 d . . . . .
P1 P 0.21811(5) 0.08785(3) 0.21141(3) 0.02299(11) Uani 1 1 d . . . . .
P2 P 0.67674(5) 0.46649(3) 0.15773(2) 0.02048(11) Uani 1 1 d . . . . .
N1 N 0.41004(15) 0.09109(10) 0.33626(8) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.5137(2) 0.10959(13) 0.34811(11) 0.0274(4) Uani 1 1 d . . . . .
C2 C 0.59714(19) 0.15047(13) 0.30444(11) 0.0277(5) Uani 1 1 d . . . . .
H2A H 0.6718 0.1522 0.3165 0.033 Uiso 1 1 calc R U . . .
C3 C 0.58894(18) 0.18975(12) 0.24514(10) 0.0223(4) Uani 1 1 d . . . . .
N3 N 0.49262(14) 0.19498(10) 0.21972(8) 0.0202(3) Uani 1 1 d . . . . .
C4 C 0.5479(2) 0.08619(17) 0.41281(13) 0.0434(6) Uani 1 1 d . . . . .
H4A H 0.5123 0.1262 0.4458 0.065 Uiso 1 1 calc R U . . .
H4B H 0.6344 0.0835 0.4074 0.065 Uiso 1 1 calc R U . . .
H4C H 0.5188 0.0338 0.4269 0.065 Uiso 1 1 calc R U . . .
C5 C 0.70236(18) 0.22646(14) 0.21139(11) 0.0295(5) Uani 1 1 d . . . . .
H5A H 0.7191 0.2136 0.1649 0.044 Uiso 1 1 calc R U . . .
H5B H 0.7683 0.2048 0.2308 0.044 Uiso 1 1 calc R U . . .
H5C H 0.6929 0.2846 0.2167 0.044 Uiso 1 1 calc R U . . .
C6 C 0.48822(17) 0.25268(11) 0.16606(9) 0.0196(4) Uani 1 1 d . . . . .
H6A H 0.5660 0.2775 0.1543 0.024 Uiso 1 1 calc R U . . .
C7 C 0.46551(19) 0.21190(12) 0.10589(9) 0.0242(4) Uani 1 1 d . . . . .
H7A H 0.5326 0.1725 0.0895 0.029 Uiso 1 1 calc R U . . .
H7B H 0.3928 0.1825 0.1183 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4511(2) 0.27162(13) 0.05163(10) 0.0274(4) Uani 1 1 d . . . . .
H8A H 0.5273 0.2961 0.0353 0.033 Uiso 1 1 calc R U . . .
H8B H 0.4308 0.2431 0.0150 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3548(2) 0.33704(13) 0.07547(10) 0.0271(4) Uani 1 1 d . . . . .
H9A H 0.2769 0.3135 0.0867 0.033 Uiso 1 1 calc R U . . .
H9B H 0.3518 0.3768 0.0401 0.033 Uiso 1 1 calc R U . . .
C10 C 0.37803(19) 0.37866(12) 0.13512(10) 0.0235(4) Uani 1 1 d . . . . .
H10A H 0.3119 0.4189 0.1510 0.028 Uiso 1 1 calc R U . . .
H10B H 0.4518 0.4070 0.1227 0.028 Uiso 1 1 calc R U . . .
C11 C 0.38995(17) 0.31884(11) 0.18973(9) 0.0188(4) Uani 1 1 d . . . . .
H11A H 0.3130 0.2934 0.2038 0.023 Uiso 1 1 calc R U . . .
N12 N 0.41648(14) 0.35874(10) 0.24637(8) 0.0194(3) Uani 1 1 d . . . . .
C12 C 0.33674(18) 0.35924(13) 0.30150(10) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.3565(2) 0.38475(14) 0.36156(11) 0.0307(5) Uani 1 1 d . . . . .
H13A H 0.2898 0.3833 0.3967 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4579(2) 0.41190(13) 0.37818(10) 0.0283(5) Uani 1 1 d . . . . .
N14 N 0.55662(15) 0.42764(10) 0.33587(8) 0.0232(4) Uani 1 1 d . . . . .
C15 C 0.2129(2) 0.33131(16) 0.30444(12) 0.0368(6) Uani 1 1 d . . . . .
H15A H 0.1800 0.3561 0.2687 0.055 Uiso 1 1 calc R U . . .
H15B H 0.1615 0.3469 0.3462 0.055 Uiso 1 1 calc R U . . .
H15C H 0.2176 0.2730 0.3003 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4483(2) 0.42401(18) 0.45050(11) 0.0437(6) Uani 1 1 d . . . . .
H16A H 0.5032 0.3851 0.4666 0.066 Uiso 1 1 calc R U . . .
H16B H 0.3670 0.4164 0.4737 0.066 Uiso 1 1 calc R U . . .
H16C H 0.4686 0.4783 0.4580 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3411(2) 0.04007(13) 0.38269(10) 0.0280(5) Uani 1 1 d . . . . .
C18 C 0.2478(2) 0.07266(16) 0.43057(11) 0.0370(5) Uani 1 1 d D . . . .
C19 C 0.1827(3) 0.02063(19) 0.47475(13) 0.0515(7) Uani 1 1 d . . . . .
H19A H 0.1189 0.0419 0.5073 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2092(3) -0.06069(19) 0.47201(15) 0.0534(8) Uani 1 1 d . . . . .
H20A H 0.1649 -0.0950 0.5029 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3005(3) -0.09216(17) 0.42410(15) 0.0505(7) Uani 1 1 d . . . . .
H21A H 0.3180 -0.1484 0.4221 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3673(2) -0.04286(15) 0.37877(13) 0.0396(6) Uani 1 1 d D . . . .
C23 C 0.2137(7) 0.1622(2) 0.4354(2) 0.0441(12) Uani 0.88(3) 1 d D U P A 1
H23A H 0.2664 0.1891 0.3985 0.053 Uiso 0.88(3) 1 calc R U P A 1
C24 C 0.2342(11) 0.1961(4) 0.4994(3) 0.080(2) Uani 0.88(3) 1 d D U P A 1
H24A H 0.3166 0.1831 0.5031 0.120 Uiso 0.88(3) 1 calc R U P A 1
H24B H 0.2182 0.2543 0.4995 0.120 Uiso 0.88(3) 1 calc R U P A 1
H24C H 0.1808 0.1726 0.5363 0.120 Uiso 0.88(3) 1 calc R U P A 1
C25 C 0.0864(7) 0.1818(5) 0.4288(3) 0.0660(18) Uani 0.88(3) 1 d D U P A 1
H25A H 0.0682 0.2397 0.4322 0.099 Uiso 0.88(3) 1 calc R U P A 1
H25B H 0.0760 0.1636 0.3864 0.099 Uiso 0.88(3) 1 calc R U P A 1
H25C H 0.0329 0.1548 0.4637 0.099 Uiso 0.88(3) 1 calc R U P A 1
C23' C 0.247(5) 0.1639(12) 0.440(2) 0.049(8) Uiso 0.12(3) 1 d D U P A 2
H23B H 0.2991 0.1850 0.4002 0.059 Uiso 0.12(3) 1 calc R U P A 2
C24' C 0.288(6) 0.198(3) 0.498(2) 0.084(9) Uiso 0.12(3) 1 d D U P A 2
H24D H 0.3690 0.1766 0.4986 0.126 Uiso 0.12(3) 1 calc R U P A 2
H24E H 0.2870 0.2567 0.4939 0.126 Uiso 0.12(3) 1 calc R U P A 2
H24F H 0.2348 0.1837 0.5387 0.126 Uiso 0.12(3) 1 calc R U P A 2
C25' C 0.121(5) 0.197(3) 0.439(2) 0.064(8) Uiso 0.12(3) 1 d D U P A 2
H25D H 0.0959 0.1748 0.4015 0.096 Uiso 0.12(3) 1 calc R U P A 2
H25E H 0.0677 0.1826 0.4792 0.096 Uiso 0.12(3) 1 calc R U P A 2
H25F H 0.1199 0.2556 0.4344 0.096 Uiso 0.12(3) 1 calc R U P A 2
C26 C 0.4713(5) -0.0792(2) 0.3281(3) 0.0486(14) Uani 0.833(16) 1 d D U P B 1
H26A H 0.5092 -0.0344 0.3011 0.058 Uiso 0.833(16) 1 calc R U P B 1
C27 C 0.5668(4) -0.1243(3) 0.3596(5) 0.078(2) Uani 0.833(16) 1 d D U P B 1
H27A H 0.5940 -0.0882 0.3887 0.118 Uiso 0.833(16) 1 calc R U P B 1
H27B H 0.5329 -0.1702 0.3847 0.118 Uiso 0.833(16) 1 calc R U P B 1
H27C H 0.6339 -0.1432 0.3255 0.118 Uiso 0.833(16) 1 calc R U P B 1
C28 C 0.4277(7) -0.1344(3) 0.2827(2) 0.0658(17) Uani 0.833(16) 1 d D U P B 1
H28A H 0.4955 -0.1571 0.2506 0.099 Uiso 0.833(16) 1 calc R U P B 1
H28B H 0.3871 -0.1777 0.3082 0.099 Uiso 0.833(16) 1 calc R U P B 1
H28C H 0.3725 -0.1039 0.2600 0.099 Uiso 0.833(16) 1 calc R U P B 1
C26' C 0.430(2) -0.0798(12) 0.3133(9) 0.048(5) Uiso 0.167(16) 1 d D U P B 2
H26B H 0.4441 -0.0353 0.2807 0.057 Uiso 0.167(16) 1 calc R U P B 2
C27' C 0.550(2) -0.1091(17) 0.3284(16) 0.069(6) Uiso 0.167(16) 1 d D U P B 2
H27D H 0.5832 -0.0653 0.3472 0.103 Uiso 0.167(16) 1 calc R U P B 2
H27E H 0.5388 -0.1537 0.3596 0.103 Uiso 0.167(16) 1 calc R U P B 2
H27F H 0.6037 -0.1270 0.2881 0.103 Uiso 0.167(16) 1 calc R U P B 2
C28' C 0.371(3) -0.1445(16) 0.2838(14) 0.073(7) Uiso 0.167(16) 1 d D U P B 2
H28D H 0.2952 -0.1225 0.2751 0.110 Uiso 0.167(16) 1 calc R U P B 2
H28E H 0.4231 -0.1629 0.2429 0.110 Uiso 0.167(16) 1 calc R U P B 2
H28F H 0.3582 -0.1895 0.3144 0.110 Uiso 0.167(16) 1 calc R U P B 2
C29 C 0.64948(18) 0.45864(13) 0.36198(9) 0.0244(4) Uani 1 1 d . . . . .
C30 C 0.7363(2) 0.40694(14) 0.38267(10) 0.0297(5) Uani 1 1 d . . . . .
C31 C 0.8231(2) 0.44008(16) 0.40923(12) 0.0379(6) Uani 1 1 d . . . . .
H31A H 0.8812 0.4057 0.4241 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8264(2) 0.52167(16) 0.41434(12) 0.0402(6) Uani 1 1 d . . . . .
H32A H 0.8849 0.5431 0.4336 0.048 Uiso 1 1 calc R U . . .
C33 C 0.7450(2) 0.57180(15) 0.39148(11) 0.0351(5) Uani 1 1 d . . . . .
H33A H 0.7494 0.6280 0.3938 0.042 Uiso 1 1 calc R U . . .
C34 C 0.6557(2) 0.54216(13) 0.36478(10) 0.0286(5) Uani 1 1 d . . . . .
C35 C 0.7395(2) 0.31687(14) 0.37647(12) 0.0352(5) Uani 1 1 d . . . . .
H35A H 0.6730 0.3039 0.3555 0.042 Uiso 1 1 calc R U . . .
C36 C 0.8558(2) 0.28527(17) 0.33307(14) 0.0468(7) Uani 1 1 d . . . . .
H36A H 0.8564 0.2270 0.3296 0.070 Uiso 1 1 calc R U . . .
H36B H 0.8633 0.3096 0.2896 0.070 Uiso 1 1 calc R U . . .
H36C H 0.9224 0.2989 0.3522 0.070 Uiso 1 1 calc R U . . .
C37 C 0.7240(4) 0.27390(19) 0.44271(16) 0.0656(9) Uani 1 1 d . . . . .
H37A H 0.7266 0.2160 0.4362 0.098 Uiso 1 1 calc R U . . .
H37B H 0.7879 0.2863 0.4643 0.098 Uiso 1 1 calc R U . . .
H37C H 0.6473 0.2919 0.4699 0.098 Uiso 1 1 calc R U . . .
C38 C 0.5692(2) 0.60024(14) 0.33855(12) 0.0357(5) Uani 1 1 d . . . . .
H38A H 0.5243 0.5688 0.3130 0.043 Uiso 1 1 calc R U . . .
C39 C 0.4793(3) 0.64262(19) 0.39339(14) 0.0514(7) Uani 1 1 d . . . . .
H39A H 0.4253 0.6794 0.3746 0.077 Uiso 1 1 calc R U . . .
H39B H 0.4336 0.6028 0.4208 0.077 Uiso 1 1 calc R U . . .
H39C H 0.5213 0.6728 0.4200 0.077 Uiso 1 1 calc R U . . .
C40 C 0.6346(3) 0.66183(15) 0.29261(13) 0.0456(7) Uani 1 1 d . . . . .
H40A H 0.5769 0.6984 0.2765 0.068 Uiso 1 1 calc R U . . .
H40B H 0.6816 0.6922 0.3161 0.068 Uiso 1 1 calc R U . . .
H40C H 0.6872 0.6344 0.2557 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2755(2) 0.00549(13) 0.15515(11) 0.0300(5) Uani 1 1 d . . . . .
C42 C 0.2025(3) -0.04874(16) 0.13790(14) 0.0477(7) Uani 1 1 d . . . . .
H42A H 0.1207 -0.0465 0.1581 0.057 Uiso 1 1 calc R U . . .
C43 C 0.2487(4) -0.10648(19) 0.09112(16) 0.0641(9) Uani 1 1 d . . . . .
H43A H 0.1980 -0.1434 0.0795 0.077 Uiso 1 1 calc R U . . .
C44 C 0.3651(4) -0.1106(2) 0.06190(15) 0.0691(11) Uani 1 1 d . . . . .
H44A H 0.3954 -0.1497 0.0295 0.083 Uiso 1 1 calc R U . . .
C45 C 0.4391(3) -0.05835(19) 0.07923(16) 0.0647(10) Uani 1 1 d . . . . .
H45A H 0.5208 -0.0617 0.0591 0.078 Uiso 1 1 calc R U . . .
C46 C 0.3951(3) -0.00053(15) 0.12611(13) 0.0445(6) Uani 1 1 d . . . . .
H46A H 0.4471 0.0350 0.1383 0.053 Uiso 1 1 calc R U . . .
C47 C 0.15118(18) 0.15851(12) 0.15870(10) 0.0249(4) Uani 1 1 d . . . . .
C48 C 0.08458(19) 0.22638(13) 0.18667(11) 0.0300(5) Uani 1 1 d . . . . .
H48A H 0.0728 0.2343 0.2323 0.036 Uiso 1 1 calc R U . . .
C49 C 0.0354(2) 0.28235(14) 0.14845(13) 0.0368(5) Uani 1 1 d . . . . .
H49A H -0.0101 0.3282 0.1681 0.044 Uiso 1 1 calc R U . . .
C50 C 0.0522(2) 0.27168(15) 0.08201(13) 0.0384(6) Uani 1 1 d . . . . .
H50A H 0.0182 0.3100 0.0559 0.046 Uiso 1 1 calc R U . . .
C51 C 0.1186(2) 0.20528(15) 0.05364(12) 0.0381(6) Uani 1 1 d . . . . .
H51A H 0.1307 0.1981 0.0079 0.046 Uiso 1 1 calc R U . . .
C52 C 0.1677(2) 0.14882(14) 0.09160(11) 0.0323(5) Uani 1 1 d . . . . .
H52A H 0.2131 0.1032 0.0716 0.039 Uiso 1 1 calc R U . . .
C53 C 0.08698(19) 0.04600(14) 0.26259(11) 0.0296(5) Uani 1 1 d . . . . .
C54 C -0.0279(2) 0.05993(15) 0.25253(14) 0.0395(6) Uani 1 1 d . . . . .
H54A H -0.0429 0.0949 0.2184 0.047 Uiso 1 1 calc R U . . .
C55 C -0.1211(2) 0.02295(18) 0.29219(16) 0.0503(7) Uani 1 1 d . . . . .
H55A H -0.1997 0.0336 0.2856 0.060 Uiso 1 1 calc R U . . .
C56 C -0.1000(3) -0.0290(2) 0.34097(14) 0.0543(8) Uani 1 1 d . . . . .
H56A H -0.1640 -0.0541 0.3679 0.065 Uiso 1 1 calc R U . . .
C57 C 0.0137(3) -0.0447(2) 0.35079(14) 0.0566(8) Uani 1 1 d . . . . .
H57A H 0.0286 -0.0814 0.3838 0.068 Uiso 1 1 calc R U . . .
C58 C 0.1066(2) -0.00645(18) 0.31229(13) 0.0444(6) Uani 1 1 d . . . . .
H58A H 0.1846 -0.0162 0.3200 0.053 Uiso 1 1 calc R U . . .
C59 C 0.69594(17) 0.42361(12) 0.07630(9) 0.0210(4) Uani 1 1 d . . . . .
C60 C 0.64594(19) 0.45869(13) 0.02654(10) 0.0252(4) Uani 1 1 d . . . . .
H60A H 0.5990 0.5078 0.0341 0.030 Uiso 1 1 calc R U . . .
C61 C 0.6642(2) 0.42243(14) -0.03416(10) 0.0301(5) Uani 1 1 d . . . . .
H61A H 0.6294 0.4467 -0.0677 0.036 Uiso 1 1 calc R U . . .
C62 C 0.7328(2) 0.35105(14) -0.04584(10) 0.0309(5) Uani 1 1 d . . . . .
H62A H 0.7455 0.3265 -0.0874 0.037 Uiso 1 1 calc R U . . .
C63 C 0.78293(19) 0.31552(14) 0.00318(11) 0.0299(5) Uani 1 1 d . . . . .
H63A H 0.8304 0.2667 -0.0048 0.036 Uiso 1 1 calc R U . . .
C64 C 0.76400(19) 0.35095(13) 0.06388(10) 0.0262(4) Uani 1 1 d . . . . .
H64A H 0.7976 0.3257 0.0975 0.031 Uiso 1 1 calc R U . . .
C65 C 0.83160(18) 0.48462(12) 0.15881(10) 0.0243(4) Uani 1 1 d . . . . .
C66 C 0.8642(2) 0.48641(14) 0.21880(11) 0.0300(5) Uani 1 1 d . . . . .
H66A H 0.8080 0.4766 0.2576 0.036 Uiso 1 1 calc R U . . .
C67 C 0.9794(2) 0.50263(17) 0.22227(13) 0.0413(6) Uani 1 1 d . . . . .
H67A H 1.0010 0.5045 0.2635 0.050 Uiso 1 1 calc R U . . .
C68 C 1.0621(2) 0.51599(17) 0.16639(14) 0.0433(6) Uani 1 1 d . . . . .
H68A H 1.1403 0.5274 0.1691 0.052 Uiso 1 1 calc R U . . .
C69 C 1.0314(2) 0.51276(17) 0.10663(13) 0.0438(6) Uani 1 1 d . . . . .
H69A H 1.0889 0.5211 0.0680 0.053 Uiso 1 1 calc R U . . .
C70 C 0.9171(2) 0.49734(15) 0.10248(11) 0.0367(5) Uani 1 1 d . . . . .
H70A H 0.8965 0.4954 0.0610 0.044 Uiso 1 1 calc R U . . .
C71 C 0.6068(2) 0.56654(13) 0.14888(10) 0.0288(5) Uani 1 1 d . . . . .
C72 C 0.6674(3) 0.62874(14) 0.11481(12) 0.0408(6) Uani 1 1 d . . . . .
H72A H 0.7480 0.6195 0.0932 0.049 Uiso 1 1 calc R U . . .
C73 C 0.6102(3) 0.70372(16) 0.11256(14) 0.0554(8) Uani 1 1 d . . . . .
H73A H 0.6518 0.7460 0.0896 0.066 Uiso 1 1 calc R U . . .
C74 C 0.4938(4) 0.71755(17) 0.14318(15) 0.0602(10) Uani 1 1 d . . . . .
H74A H 0.4554 0.7693 0.1413 0.072 Uiso 1 1 calc R U . . .
C75 C 0.4320(3) 0.65683(17) 0.17671(14) 0.0511(8) Uani 1 1 d . . . . .
H75A H 0.3513 0.6667 0.1978 0.061 Uiso 1 1 calc R U . . .
C76 C 0.4885(2) 0.58118(15) 0.17943(11) 0.0352(5) Uani 1 1 d . . . . .
H76A H 0.4460 0.5392 0.2023 0.042 Uiso 1 1 calc R U . . .
O80 O 0.7779(6) 0.9153(3) 0.0787(2) 0.1215(17) Uani 0.870(8) 1 d D U P C 1
C81 C 0.7255(7) 0.9430(4) 0.1414(3) 0.111(2) Uani 0.870(8) 1 d D U P C 1
H81A H 0.7708 0.9212 0.1739 0.133 Uiso 0.870(8) 1 calc R U P C 1
H81B H 0.6427 0.9276 0.1543 0.133 Uiso 0.870(8) 1 calc R U P C 1
C82 C 0.7296(6) 1.0307(3) 0.1359(4) 0.112(2) Uani 0.870(8) 1 d D U P C 1
H82A H 0.7332 1.0539 0.1784 0.134 Uiso 0.870(8) 1 calc R U P C 1
H82B H 0.6583 1.0548 0.1217 0.134 Uiso 0.870(8) 1 calc R U P C 1
C83 C 0.8382(6) 1.0462(4) 0.0866(4) 0.125(2) Uani 0.870(8) 1 d D U P C 1
H83A H 0.9026 1.0614 0.1076 0.150 Uiso 0.870(8) 1 calc R U P C 1
H83B H 0.8220 1.0889 0.0556 0.150 Uiso 0.870(8) 1 calc R U P C 1
C84 C 0.8688(7) 0.9678(4) 0.0535(3) 0.123(3) Uani 0.870(8) 1 d D . P C 1
H84A H 0.8754 0.9750 0.0059 0.147 Uiso 0.870(8) 1 calc R U P C 1
H84B H 0.9460 0.9447 0.0613 0.147 Uiso 0.870(8) 1 calc R U P C 1
O80' O 0.707(4) 0.9204(17) 0.0811(14) 0.132(6) Uiso 0.130(8) 1 d D U P C 2
C81' C 0.677(4) 0.918(2) 0.1492(15) 0.108(6) Uiso 0.130(8) 1 d D U P C 2
H81C H 0.7264 0.8750 0.1663 0.129 Uiso 0.130(8) 1 calc R U P C 2
H81D H 0.5923 0.9062 0.1641 0.129 Uiso 0.130(8) 1 calc R U P C 2
C82' C 0.698(4) 0.998(2) 0.1726(14) 0.106(4) Uiso 0.130(8) 1 d D U P C 2
H82C H 0.7198 0.9944 0.2160 0.127 Uiso 0.130(8) 1 calc R U P C 2
H82D H 0.6285 1.0364 0.1746 0.127 Uiso 0.130(8) 1 calc R U P C 2
C83' C 0.801(4) 1.021(3) 0.1204(17) 0.118(4) Uiso 0.130(8) 1 d D U P C 2
H83C H 0.8773 0.9946 0.1271 0.142 Uiso 0.130(8) 1 calc R U P C 2
H83D H 0.8073 1.0797 0.1178 0.142 Uiso 0.130(8) 1 calc R U P C 2
C84' C 0.765(3) 0.9893(18) 0.0609(12) 0.081(10) Uiso 0.130(8) 1 d D . P C 2
H84C H 0.7117 1.0294 0.0439 0.097 Uiso 0.130(8) 1 calc R U P C 2
H84D H 0.8358 0.9767 0.0261 0.097 Uiso 0.130(8) 1 calc R U P C 2
O90 O 0.1519(12) 0.5712(8) 0.4003(5) 0.160(3) Uani 0.664(8) 1 d D U P D 1
C91 C 0.2175(9) 0.5879(6) 0.3289(5) 0.104(2) Uani 0.664(8) 1 d D U P D 1
H91A H 0.2998 0.5638 0.3214 0.125 Uiso 0.664(8) 1 calc R U P D 1
H91B H 0.1761 0.5645 0.2976 0.125 Uiso 0.664(8) 1 calc R U P D 1
C92 C 0.2175(6) 0.6680(4) 0.3208(3) 0.080(2) Uani 0.664(8) 1 d D U P D 1
H92A H 0.3001 0.6841 0.3129 0.097 Uiso 0.664(8) 1 calc R U P D 1
H92B H 0.1846 0.6836 0.2819 0.097 Uiso 0.664(8) 1 calc R U P D 1
C93 C 0.1537(8) 0.7064(5) 0.3726(5) 0.121(3) Uani 0.664(8) 1 d D U P D 1
H93A H 0.1021 0.7495 0.3578 0.146 Uiso 0.664(8) 1 calc R U P D 1
H93B H 0.2081 0.7318 0.3956 0.146 Uiso 0.664(8) 1 calc R U P D 1
C94 C 0.0812(14) 0.6556(8) 0.4177(5) 0.141(3) Uani 0.664(8) 1 d D U P D 1
H94A H -0.0004 0.6564 0.4097 0.170 Uiso 0.664(8) 1 calc R U P D 1
H94B H 0.0780 0.6705 0.4635 0.170 Uiso 0.664(8) 1 calc R U P D 1
O90' O 0.2116(17) 0.5574(9) 0.3358(9) 0.138(4) Uiso 0.336(8) 1 d D U P D 2
C91' C 0.1588(12) 0.6305(8) 0.3049(5) 0.072(3) Uiso 0.336(8) 1 d D U P D 2
H91C H 0.2221 0.6622 0.2796 0.087 Uiso 0.336(8) 1 calc R U P D 2
H91D H 0.1077 0.6145 0.2755 0.087 Uiso 0.336(8) 1 calc R U P D 2
C92' C 0.0945(19) 0.6729(11) 0.3556(8) 0.133(5) Uiso 0.336(8) 1 d D U P D 2
H92C H 0.0105 0.6773 0.3512 0.159 Uiso 0.336(8) 1 calc R U P D 2
H92D H 0.1220 0.7277 0.3529 0.159 Uiso 0.336(8) 1 calc R U P D 2
C93' C 0.100(4) 0.6411(18) 0.4167(8) 0.145(5) Uiso 0.336(8) 1 d D U P D 2
H93C H 0.1419 0.6771 0.4397 0.174 Uiso 0.336(8) 1 calc R U P D 2
H93D H 0.0188 0.6373 0.4428 0.174 Uiso 0.336(8) 1 calc R U P D 2
C94' C 0.159(5) 0.566(2) 0.4112(11) 0.159(5) Uiso 0.336(8) 1 d D U P D 2
H94C H 0.1040 0.5240 0.4270 0.190 Uiso 0.336(8) 1 calc R U P D 2
H94D H 0.2234 0.5626 0.4362 0.190 Uiso 0.336(8) 1 calc R U P D 2
O100 O 0.0641(6) 0.7559(6) 0.1439(3) 0.131(2) Uani 0.639(9) 1 d D U P E 1
C101 C -0.0427(6) 0.7437(5) 0.1292(3) 0.085(2) Uani 0.639(9) 1 d D U P E 1
H10C H -0.0354 0.6974 0.0998 0.102 Uiso 0.639(9) 1 calc R U P E 1
H10D H -0.0725 0.7916 0.1073 0.102 Uiso 0.639(9) 1 calc R U P E 1
C102 C -0.1207(6) 0.7289(5) 0.1889(3) 0.086(2) Uani 0.639(9) 1 d D . P E 1
H10E H -0.1374 0.6717 0.1928 0.103 Uiso 0.639(9) 1 calc R U P E 1
H10F H -0.1967 0.7613 0.1918 0.103 Uiso 0.639(9) 1 calc R U P E 1
C103 C -0.0616(8) 0.7509(7) 0.2405(4) 0.124(3) Uani 0.639(9) 1 d D U P E 1
H10G H -0.0917 0.8046 0.2577 0.149 Uiso 0.639(9) 1 calc R U P E 1
H10H H -0.0734 0.7116 0.2768 0.149 Uiso 0.639(9) 1 calc R U P E 1
C104 C 0.0617(8) 0.7504(8) 0.2086(5) 0.122(3) Uani 0.639(9) 1 d D U P E 1
H10I H 0.0989 0.7963 0.2231 0.147 Uiso 0.639(9) 1 calc R U P E 1
H10J H 0.1052 0.7003 0.2189 0.147 Uiso 0.639(9) 1 calc R U P E 1
O110 O 0.0277(11) 0.8035(9) 0.1418(6) 0.120(4) Uiso 0.361(9) 1 d D U P E 2
C111 C -0.0779(15) 0.7700(12) 0.1401(8) 0.111(5) Uiso 0.361(9) 1 d D U P E 2
H11B H -0.0708 0.7108 0.1425 0.133 Uiso 0.361(9) 1 calc R U P E 2
H11C H -0.1104 0.7876 0.1016 0.133 Uiso 0.361(9) 1 calc R U P E 2
C112 C -0.1475(13) 0.8068(17) 0.2020(9) 0.210(12) Uiso 0.361(9) 1 d D . P E 2
H11D H -0.1603 0.8656 0.1978 0.252 Uiso 0.361(9) 1 calc R U P E 2
H11E H -0.2249 0.7833 0.2164 0.252 Uiso 0.361(9) 1 calc R U P E 2
C113 C -0.0680(17) 0.7852(14) 0.2448(7) 0.133(5) Uiso 0.361(9) 1 d D U P E 2
H11F H -0.0860 0.8190 0.2841 0.160 Uiso 0.361(9) 1 calc R U P E 2
H11G H -0.0729 0.7284 0.2583 0.160 Uiso 0.361(9) 1 calc R U P E 2
C114 C 0.0427(14) 0.7984(12) 0.2074(8) 0.119(5) Uiso 0.361(9) 1 d D U P E 2
H11H H 0.1009 0.7538 0.2128 0.142 Uiso 0.361(9) 1 calc R U P E 2
H11I H 0.0710 0.8488 0.2204 0.142 Uiso 0.361(9) 1 calc R U P E 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 N1 1.9686(17) . ?
Cu1 N3 1.9748(17) . ?
Cu1 P1 2.1965(6) . ?
Cu2 N14 1.9662(16) . ?
Cu2 N12 1.9733(16) . ?
Cu2 P2 2.1934(6) . ?
P1 C41 1.832(2) . ?
P1 C53 1.840(2) . ?
P1 C47 1.840(2) . ?
P2 C71 1.832(2) . ?
P2 C59 1.832(2) . ?
P2 C65 1.841(2) . ?
N1 C1 1.331(3) . ?
N1 C17 1.433(3) . ?
C1 C2 1.392(3) . ?
C1 C4 1.525(3) . ?
C2 C3 1.411(3) . ?
C3 N3 1.326(3) . ?
C3 C5 1.519(3) . ?
N3 C6 1.474(2) . ?
C6 C7 1.526(3) . ?
C6 C11 1.542(3) . ?
C7 C8 1.526(3) . ?
C8 C9 1.520(3) . ?
C9 C10 1.526(3) . ?
C10 C11 1.526(3) . ?
C11 N12 1.472(2) . ?
N12 C12 1.320(3) . ?
C12 C13 1.406(3) . ?
C12 C15 1.526(3) . ?
C13 C14 1.398(3) . ?
C14 N14 1.331(3) . ?
C14 C16 1.515(3) . ?
N14 C29 1.434(3) . ?
C17 C18 1.400(3) . ?
C17 C22 1.402(3) . ?
C18 C19 1.398(4) . ?
C18 C23 1.524(4) . ?
C18 C23' 1.547(18) . ?
C19 C20 1.375(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.391(4) . ?
C22 C26 1.529(4) . ?
C22 C26' 1.534(15) . ?
C23 C25 1.517(5) . ?
C23 C24 1.538(5) . ?
C23' C25' 1.523(16) . ?
C23' C24' 1.529(16) . ?
C26 C28 1.523(6) . ?
C26 C27 1.545(6) . ?
C26' C27' 1.525(15) . ?
C26' C28' 1.526(15) . ?
C29 C30 1.409(3) . ?
C29 C34 1.410(3) . ?
C30 C31 1.396(3) . ?
C30 C35 1.516(3) . ?
C31 C32 1.378(4) . ?
C32 C33 1.370(4) . ?
C33 C34 1.396(3) . ?
C34 C38 1.521(3) . ?
C35 C36 1.525(4) . ?
C35 C37 1.533(4) . ?
C38 C40 1.527(4) . ?
C38 C39 1.531(4) . ?
C41 C42 1.386(4) . ?
C41 C46 1.387(4) . ?
C42 C43 1.391(4) . ?
C43 C44 1.355(5) . ?
C44 C45 1.372(5) . ?
C45 C46 1.389(4) . ?
C47 C52 1.392(3) . ?
C47 C48 1.396(3) . ?
C48 C49 1.387(3) . ?
C49 C50 1.380(4) . ?
C50 C51 1.378(4) . ?
C51 C52 1.389(3) . ?
C53 C54 1.389(3) . ?
C53 C58 1.392(3) . ?
C54 C55 1.392(4) . ?
C55 C56 1.378(4) . ?
C56 C57 1.378(4) . ?
C57 C58 1.389(4) . ?
C59 C60 1.393(3) . ?
C59 C64 1.401(3) . ?
C60 C61 1.392(3) . ?
C61 C62 1.385(3) . ?
C62 C63 1.384(3) . ?
C63 C64 1.386(3) . ?
C65 C66 1.387(3) . ?
C65 C70 1.397(3) . ?
C66 C67 1.394(3) . ?
C67 C68 1.375(4) . ?
C68 C69 1.374(4) . ?
C69 C70 1.385(3) . ?
C71 C76 1.391(3) . ?
C71 C72 1.397(3) . ?
C72 C73 1.382(4) . ?
C73 C74 1.370(5) . ?
C74 C75 1.380(5) . ?
C75 C76 1.390(3) . ?
O80 C81 1.403(6) . ?
O80 C84 1.428(7) . ?
C81 C82 1.476(7) . ?
C82 C83 1.485(8) . ?
C83 C84 1.485(7) . ?
O80' C84' 1.394(15) . ?
O80' C81' 1.399(15) . ?
C81' C82' 1.503(15) . ?
C82' C83' 1.506(16) . ?
C83' C84' 1.514(15) . ?
O90 C91 1.560(9) . ?
O90 C94 1.593(11) . ?
C91 C92 1.350(9) . ?
C92 C93 1.331(9) . ?
C93 C94 1.435(12) . ?
O90' C91' 1.522(13) . ?
O90' C94' 1.578(14) . ?
C91' C92' 1.348(12) . ?
C92' C93' 1.390(13) . ?
C93' C94' 1.384(14) . ?
O100 C104 1.353(8) . ?
O100 C101 1.362(7) . ?
C101 C102 1.412(8) . ?
C102 C103 1.460(9) . ?
C103 C104 1.443(9) . ?
O110 C111 1.386(12) . ?
O110 C114 1.423(12) . ?
C111 C112 1.499(14) . ?
C112 C113 1.433(14) . ?
C113 C114 1.384(12) . ?

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 N3 99.03(7) . . ?
N1 Cu1 P1 129.48(5) . . ?
N3 Cu1 P1 130.61(5) . . ?
N14 Cu2 N12 99.93(7) . . ?
N14 Cu2 P2 129.59(5) . . ?
N12 Cu2 P2 128.31(5) . . ?
C41 P1 C53 101.70(10) . . ?
C41 P1 C47 101.50(10) . . ?
C53 P1 C47 102.19(10) . . ?
C41 P1 Cu1 110.12(8) . . ?
C53 P1 Cu1 120.38(7) . . ?
C47 P1 Cu1 118.23(7) . . ?
C71 P2 C59 103.51(9) . . ?
C71 P2 C65 104.01(10) . . ?
C59 P2 C65 100.09(9) . . ?
C71 P2 Cu2 106.10(8) . . ?
C59 P2 Cu2 120.79(6) . . ?
C65 P2 Cu2 120.17(7) . . ?
C1 N1 C17 117.01(17) . . ?
C1 N1 Cu1 120.60(14) . . ?
C17 N1 Cu1 122.30(13) . . ?
N1 C1 C2 124.12(19) . . ?
N1 C1 C4 120.4(2) . . ?
C2 C1 C4 115.51(19) . . ?
C1 C2 C3 130.53(19) . . ?
N3 C3 C2 124.47(19) . . ?
N3 C3 C5 121.66(18) . . ?
C2 C3 C5 113.87(18) . . ?
C3 N3 C6 117.91(16) . . ?
C3 N3 Cu1 119.55(14) . . ?
C6 N3 Cu1 122.53(12) . . ?
N3 C6 C7 111.39(16) . . ?
N3 C6 C11 108.78(15) . . ?
C7 C6 C11 110.44(16) . . ?
C8 C7 C6 112.15(17) . . ?
C9 C8 C7 111.49(17) . . ?
C8 C9 C10 111.10(17) . . ?
C9 C10 C11 111.30(16) . . ?
N12 C11 C10 111.21(15) . . ?
N12 C11 C6 109.10(15) . . ?
C10 C11 C6 111.06(16) . . ?
C12 N12 C11 118.13(16) . . ?
C12 N12 Cu2 119.41(13) . . ?
C11 N12 Cu2 122.45(12) . . ?
N12 C12 C13 124.33(19) . . ?
N12 C12 C15 121.38(18) . . ?
C13 C12 C15 114.30(19) . . ?
C14 C13 C12 130.7(2) . . ?
N14 C14 C13 125.00(19) . . ?
N14 C14 C16 120.37(19) . . ?
C13 C14 C16 114.63(19) . . ?
C14 N14 C29 116.89(16) . . ?
C14 N14 Cu2 119.10(13) . . ?
C29 N14 Cu2 123.97(13) . . ?
C18 C17 C22 120.7(2) . . ?
C18 C17 N1 120.3(2) . . ?
C22 C17 N1 119.0(2) . . ?
C19 C18 C17 118.4(2) . . ?
C19 C18 C23 119.2(3) . . ?
C17 C18 C23 122.4(3) . . ?
C19 C18 C23' 124.6(17) . . ?
C17 C18 C23' 115.1(18) . . ?
C20 C19 C18 121.4(3) . . ?
C19 C20 C21 119.7(2) . . ?
C20 C21 C22 121.1(3) . . ?
C21 C22 C17 118.8(3) . . ?
C21 C22 C26 119.8(3) . . ?
C17 C22 C26 121.3(2) . . ?
C21 C22 C26' 117.5(9) . . ?
C17 C22 C26' 119.3(9) . . ?
C25 C23 C18 112.1(4) . . ?
C25 C23 C24 110.2(3) . . ?
C18 C23 C24 111.2(4) . . ?
C25' C23' C24' 110.1(17) . . ?
C25' C23' C18 106(3) . . ?
C24' C23' C18 122(3) . . ?
C28 C26 C22 110.7(4) . . ?
C28 C26 C27 110.3(3) . . ?
C22 C26 C27 112.4(3) . . ?
C27' C26' C28' 112.9(15) . . ?
C27' C26' C22 101.1(16) . . ?
C28' C26' C22 119.3(17) . . ?
C30 C29 C34 119.86(19) . . ?
C30 C29 N14 120.93(19) . . ?
C34 C29 N14 119.17(19) . . ?
C31 C30 C29 118.7(2) . . ?
C31 C30 C35 118.9(2) . . ?
C29 C30 C35 122.36(19) . . ?
C32 C31 C30 121.4(2) . . ?
C33 C32 C31 119.7(2) . . ?
C32 C33 C34 121.5(2) . . ?
C33 C34 C29 118.8(2) . . ?
C33 C34 C38 119.5(2) . . ?
C29 C34 C38 121.74(19) . . ?
C30 C35 C36 110.5(2) . . ?
C30 C35 C37 112.5(2) . . ?
C36 C35 C37 109.2(2) . . ?
C34 C38 C40 111.2(2) . . ?
C34 C38 C39 112.0(2) . . ?
C40 C38 C39 110.0(2) . . ?
C42 C41 C46 118.6(2) . . ?
C42 C41 P1 122.22(19) . . ?
C46 C41 P1 119.04(19) . . ?
C41 C42 C43 120.1(3) . . ?
C44 C43 C42 120.8(3) . . ?
C43 C44 C45 119.9(3) . . ?
C44 C45 C46 120.4(3) . . ?
C41 C46 C45 120.2(3) . . ?
C52 C47 C48 118.4(2) . . ?
C52 C47 P1 122.82(16) . . ?
C48 C47 P1 118.76(16) . . ?
C49 C48 C47 120.7(2) . . ?
C50 C49 C48 120.2(2) . . ?
C51 C50 C49 119.8(2) . . ?
C50 C51 C52 120.4(2) . . ?
C51 C52 C47 120.6(2) . . ?
C54 C53 C58 118.6(2) . . ?
C54 C53 P1 124.34(19) . . ?
C58 C53 P1 116.99(17) . . ?
C53 C54 C55 120.3(3) . . ?
C56 C55 C54 120.3(3) . . ?
C57 C56 C55 120.1(3) . . ?
C56 C57 C58 119.8(3) . . ?
C57 C58 C53 120.9(2) . . ?
C60 C59 C64 118.43(19) . . ?
C60 C59 P2 123.80(16) . . ?
C64 C59 P2 117.78(15) . . ?
C61 C60 C59 120.6(2) . . ?
C62 C61 C60 120.3(2) . . ?
C63 C62 C61 119.8(2) . . ?
C62 C63 C64 120.2(2) . . ?
C63 C64 C59 120.8(2) . . ?
C66 C65 C70 118.6(2) . . ?
C66 C65 P2 118.03(16) . . ?
C70 C65 P2 123.32(16) . . ?
C65 C66 C67 120.2(2) . . ?
C68 C67 C66 120.5(2) . . ?
C69 C68 C67 119.9(2) . . ?
C68 C69 C70 120.3(2) . . ?
C69 C70 C65 120.6(2) . . ?
C76 C71 C72 119.0(2) . . ?
C76 C71 P2 117.77(18) . . ?
C72 C71 P2 123.2(2) . . ?
C73 C72 C71 119.9(3) . . ?
C74 C73 C72 120.5(3) . . ?
C73 C74 C75 120.5(3) . . ?
C74 C75 C76 119.6(3) . . ?
C75 C76 C71 120.4(3) . . ?
C81 O80 C84 106.0(5) . . ?
O80 C81 C82 104.2(5) . . ?
C81 C82 C83 106.4(4) . . ?
C82 C83 C84 102.5(5) . . ?
O80 C84 C83 108.8(5) . . ?
C84' O80' C81' 109.7(12) . . ?
O80' C81' C82' 106.5(12) . . ?
C81' C82' C83' 101.1(12) . . ?
C82' C83' C84' 100.1(12) . . ?
O80' C84' C83' 106.4(12) . . ?
C91 O90 C94 100.2(8) . . ?
C92 C91 O90 107.5(8) . . ?
C93 C92 C91 111.7(6) . . ?
C92 C93 C94 113.5(7) . . ?
C93 C94 O90 100.4(8) . . ?
C91' O90' C94' 104.8(11) . . ?
C92' C91' O90' 104.8(10) . . ?
C91' C92' C93' 115.0(9) . . ?
C94' C93' C92' 110.7(10) . . ?
C93' C94' O90' 103.9(12) . . ?
C104 O100 C101 112.6(6) . . ?
O100 C101 C102 106.4(5) . . ?
C101 C102 C103 106.6(5) . . ?
C104 C103 C102 103.9(6) . . ?
O100 C104 C103 106.3(6) . . ?
C111 O110 C114 107.0(9) . . ?
O110 C111 C112 96.3(9) . . ?
C113 C112 C111 99.7(10) . . ?
C114 C113 C112 103.8(9) . . ?
C113 C114 O110 105.8(8) . . ?

_refine_diff_density_max         0.848
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_2-Cu2_L2
_database_code_depnum_ccdc_archive 'CCDC 1511423'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H75 Cu2 N5 P2, 0.5(C6 H14)'
_chemical_formula_sum            'C68 H82 Cu2 N5 P2'
_chemical_formula_weight         1158.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.7652(2)
_cell_length_b                   17.8395(4)
_cell_length_c                   23.9383(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.5171(17)
_cell_angle_gamma                90
_cell_volume                     6235.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18057
_cell_measurement_theta_min      3.6140
_cell_measurement_theta_max      28.9540

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             2452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_exptl_absorpt_coefficient_mu    0.777
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_reflns_number            52879
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.974
_diffrn_reflns_theta_max         29.335
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14929
_reflns_number_gt                11853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_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)+(0.0318P)²+4.1585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14929
_refine_ls_number_parameters     739
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42350(2) 0.61936(2) 0.24370(2) 0.02144(6) Uani 1 1 d . . . . .
Cu2 Cu 0.77192(2) 0.64138(2) 0.14263(2) 0.02155(6) Uani 1 1 d . . . . .
P1 P 0.48541(3) 0.51194(3) 0.23139(2) 0.01997(10) Uani 1 1 d . . . . .
P2 P 0.76627(3) 0.60269(3) 0.22798(2) 0.02084(10) Uani 1 1 d . . . . .
N1 N 0.37226(11) 0.67479(10) 0.30131(6) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.33942(13) 0.74354(12) 0.29229(9) 0.0290(4) Uani 1 1 d . . . . .
C2 C 0.33949(14) 0.78399(12) 0.24203(9) 0.0318(5) Uani 1 1 d . . . . .
H2 H 0.3110 0.8318 0.2410 0.038 Uiso 1 1 calc R U . . .
C3 C 0.37549(12) 0.76406(11) 0.19300(8) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.41746(10) 0.69942(9) 0.18732(6) 0.0235(3) Uani 1 1 d . . . . .
C4 C 0.29784(17) 0.78378(14) 0.33842(10) 0.0439(6) Uani 1 1 d . . . . .
H4A H 0.2437 0.7563 0.3464 0.066 Uiso 1 1 calc R U . . .
H4B H 0.2800 0.8347 0.3258 0.066 Uiso 1 1 calc R U . . .
H4C H 0.3430 0.7863 0.3728 0.066 Uiso 1 1 calc R U . . .
C5 C 0.36361(15) 0.81976(13) 0.14496(10) 0.0384(5) Uani 1 1 d . . . . .
H5A H 0.4213 0.8245 0.1296 0.058 Uiso 1 1 calc R U . . .
H5B H 0.3465 0.8686 0.1589 0.058 Uiso 1 1 calc R U . . .
H5C H 0.3154 0.8023 0.1152 0.058 Uiso 1 1 calc R U . . .
C6 C 0.45465(12) 0.68386(11) 0.13733(8) 0.0236(4) Uani 1 1 d . . . . .
N7 N 0.54411(10) 0.70039(9) 0.13806(6) 0.0213(3) Uani 1 1 d . . . . .
C8 C 0.58244(12) 0.68082(11) 0.09267(8) 0.0229(4) Uani 1 1 d . . . . .
C9 C 0.53454(15) 0.64310(15) 0.04692(9) 0.0393(6) Uani 1 1 d . . . . .
H9 H 0.5645 0.6277 0.0163 0.047 Uiso 1 1 calc R U . . .
C10 C 0.44275(16) 0.62826(17) 0.04654(10) 0.0486(7) Uani 1 1 d . . . . .
H10 H 0.4082 0.6036 0.0152 0.058 Uiso 1 1 calc R U . . .
C11 C 0.40161(14) 0.64964(15) 0.09223(9) 0.0375(5) Uani 1 1 d . . . . .
H11 H 0.3382 0.6410 0.0926 0.045 Uiso 1 1 calc R U . . .
N12 N 0.67665(10) 0.69678(9) 0.09300(6) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.69863(12) 0.73994(11) 0.05124(7) 0.0223(4) Uani 1 1 d . . . . .
C13 C 0.78401(12) 0.73981(11) 0.03301(7) 0.0212(4) Uani 1 1 d . . . . .
H13 H 0.7940 0.7787 0.0075 0.025 Uiso 1 1 calc R U . . .
C14 C 0.85751(12) 0.68954(11) 0.04745(7) 0.0210(4) Uani 1 1 d . . . . .
N14 N 0.86469(10) 0.64422(9) 0.09134(6) 0.0208(3) Uani 1 1 d . . . . .
C15 C 0.62839(14) 0.79376(13) 0.02102(9) 0.0323(5) Uani 1 1 d . . . . .
H15A H 0.5887 0.7670 -0.0089 0.049 Uiso 1 1 calc R U . . .
H15B H 0.6598 0.8347 0.0044 0.049 Uiso 1 1 calc R U . . .
H15C H 0.5912 0.8144 0.0480 0.049 Uiso 1 1 calc R U . . .
C16 C 0.92950(14) 0.68811(13) 0.00835(8) 0.0322(5) Uani 1 1 d . . . . .
H16A H 0.9905 0.6930 0.0306 0.048 Uiso 1 1 calc R U . . .
H16B H 0.9189 0.7298 -0.0185 0.048 Uiso 1 1 calc R U . . .
H16C H 0.9256 0.6406 -0.0124 0.048 Uiso 1 1 calc R U . . .
C17 C 0.37417(13) 0.64127(12) 0.35610(8) 0.0262(4) Uani 1 1 d . . . . .
C18 C 0.45769(14) 0.63899(13) 0.39278(9) 0.0328(5) Uani 1 1 d . . . . .
C19 C 0.45934(16) 0.60488(15) 0.44535(9) 0.0410(6) Uani 1 1 d . . . . .
H19 H 0.5149 0.6039 0.4710 0.049 Uiso 1 1 calc R U . . .
C20 C 0.38172(17) 0.57256(15) 0.46073(9) 0.0427(6) Uani 1 1 d . . . . .
H20 H 0.3838 0.5506 0.4971 0.051 Uiso 1 1 calc R U . . .
C21 C 0.30138(16) 0.57218(14) 0.42335(9) 0.0385(5) Uani 1 1 d . . . . .
H21 H 0.2489 0.5483 0.4338 0.046 Uiso 1 1 calc R U . . .
C22 C 0.29550(14) 0.60626(12) 0.37038(9) 0.0308(5) Uani 1 1 d D . . . .
C23 C 0.54476(15) 0.67031(15) 0.37462(10) 0.0402(6) Uani 1 1 d . . . . .
H23 H 0.5391 0.6627 0.3329 0.048 Uiso 1 1 calc R U . . .
C24 C 0.63112(17) 0.6289(2) 0.40077(12) 0.0674(10) Uani 1 1 d . . . . .
H24A H 0.6433 0.6395 0.4414 0.101 Uiso 1 1 calc R U . . .
H24B H 0.6831 0.6457 0.3829 0.101 Uiso 1 1 calc R U . . .
H24C H 0.6224 0.5749 0.3949 0.101 Uiso 1 1 calc R U . . .
C25 C 0.5539(2) 0.75469(19) 0.38479(15) 0.0710(10) Uani 1 1 d . . . . .
H25A H 0.4986 0.7800 0.3661 0.106 Uiso 1 1 calc R U . . .
H25B H 0.6074 0.7735 0.3693 0.106 Uiso 1 1 calc R U . . .
H25C H 0.5614 0.7648 0.4255 0.106 Uiso 1 1 calc R U . . .
C26 C 0.2092(4) 0.5971(7) 0.3280(4) 0.0393(19) Uani 0.70(3) 1 d D U P A 1
H26A H 0.2086 0.6391 0.3002 0.047 Uiso 0.70(3) 1 calc R U P A 1
C27 C 0.1202(4) 0.6035(9) 0.3537(4) 0.067(3) Uani 0.70(3) 1 d D U P A 1
H27A H 0.0676 0.5970 0.3240 0.100 Uiso 0.70(3) 1 calc R U P A 1
H27B H 0.1192 0.5645 0.3825 0.100 Uiso 0.70(3) 1 calc R U P A 1
H27C H 0.1172 0.6529 0.3712 0.100 Uiso 0.70(3) 1 calc R U P A 1
C28 C 0.2102(6) 0.5242(4) 0.2945(4) 0.0554(17) Uani 0.70(3) 1 d D U P A 1
H28A H 0.1536 0.5202 0.2676 0.083 Uiso 0.70(3) 1 calc R U P A 1
H28B H 0.2629 0.5242 0.2739 0.083 Uiso 0.70(3) 1 calc R U P A 1
H28C H 0.2148 0.4815 0.3205 0.083 Uiso 0.70(3) 1 calc R U P A 1
C26' C 0.2047(10) 0.6080(12) 0.3309(9) 0.032(4) Uiso 0.30(3) 1 d D U P A 2
H26B H 0.2088 0.6438 0.2992 0.038 Uiso 0.30(3) 1 calc R U P A 2
C27' C 0.1261(11) 0.6312(10) 0.3626(7) 0.049(3) Uiso 0.30(3) 1 d D U P A 2
H27D H 0.0685 0.6319 0.3363 0.074 Uiso 0.30(3) 1 calc R U P A 2
H27E H 0.1212 0.5952 0.3930 0.074 Uiso 0.30(3) 1 calc R U P A 2
H27F H 0.1382 0.6813 0.3788 0.074 Uiso 0.30(3) 1 calc R U P A 2
C28' C 0.1888(12) 0.5281(8) 0.3074(8) 0.051(4) Uiso 0.30(3) 1 d D U P A 2
H28D H 0.1308 0.5263 0.2816 0.076 Uiso 0.30(3) 1 calc R U P A 2
H28E H 0.2391 0.5141 0.2870 0.076 Uiso 0.30(3) 1 calc R U P A 2
H28F H 0.1864 0.4930 0.3387 0.076 Uiso 0.30(3) 1 calc R U P A 2
C29 C 0.93867(12) 0.59134(11) 0.10118(8) 0.0236(4) Uani 1 1 d . . . . .
C30 C 0.92375(14) 0.51709(12) 0.08219(8) 0.0283(4) Uani 1 1 d . . . . .
C31 C 0.99208(16) 0.46440(14) 0.09904(10) 0.0383(5) Uani 1 1 d . . . . .
H31 H 0.9829 0.4138 0.0872 0.046 Uiso 1 1 calc R U . . .
C32 C 1.07248(16) 0.48417(16) 0.13241(10) 0.0457(6) Uani 1 1 d . . . . .
H32 H 1.1173 0.4471 0.1444 0.055 Uiso 1 1 calc R U . . .
C33 C 1.08804(15) 0.55767(15) 0.14838(10) 0.0409(6) Uani 1 1 d . . . . .
H33 H 1.1447 0.5710 0.1704 0.049 Uiso 1 1 calc R U . . .
C34 C 1.02250(13) 0.61279(13) 0.13302(9) 0.0302(5) Uani 1 1 d . . . . .
C35 C 0.83438(15) 0.49413(12) 0.04644(9) 0.0325(5) Uani 1 1 d . . . . .
H35 H 0.8077 0.5396 0.0258 0.039 Uiso 1 1 calc R U . . .
C36 C 0.76568(17) 0.46618(16) 0.08363(11) 0.0498(7) Uani 1 1 d . . . . .
H36A H 0.7895 0.4207 0.1036 0.075 Uiso 1 1 calc R U . . .
H36B H 0.7073 0.4549 0.0600 0.075 Uiso 1 1 calc R U . . .
H36C H 0.7562 0.5050 0.1111 0.075 Uiso 1 1 calc R U . . .
C37 C 0.8473(2) 0.43422(15) 0.00252(10) 0.0496(6) Uani 1 1 d . . . . .
H37A H 0.8938 0.4510 -0.0200 0.074 Uiso 1 1 calc R U . . .
H37B H 0.7892 0.4261 -0.0223 0.074 Uiso 1 1 calc R U . . .
H37C H 0.8671 0.3872 0.0218 0.074 Uiso 1 1 calc R U . . .
C38 C 1.04101(14) 0.69313(14) 0.15175(10) 0.0375(5) Uani 1 1 d . . . . .
H38 H 0.9935 0.7250 0.1289 0.045 Uiso 1 1 calc R U . . .
C39 C 1.13470(18) 0.72121(19) 0.14043(15) 0.0706(9) Uani 1 1 d . . . . .
H39A H 1.1832 0.6948 0.1652 0.106 Uiso 1 1 calc R U . . .
H39B H 1.1396 0.7752 0.1479 0.106 Uiso 1 1 calc R U . . .
H39C H 1.1412 0.7116 0.1009 0.106 Uiso 1 1 calc R U . . .
C40 C 1.0304(2) 0.70366(18) 0.21351(11) 0.0598(8) Uani 1 1 d . . . . .
H40A H 0.9673 0.6922 0.2187 0.090 Uiso 1 1 calc R U . . .
H40B H 1.0447 0.7557 0.2247 0.090 Uiso 1 1 calc R U . . .
H40C H 1.0724 0.6699 0.2370 0.090 Uiso 1 1 calc R U . . .
C41 C 0.59572(12) 0.52747(11) 0.20596(8) 0.0225(4) Uani 1 1 d . . . . .
H41A H 0.6312 0.4802 0.2081 0.027 Uiso 1 1 calc R U . . .
H41B H 0.5850 0.5442 0.1661 0.027 Uiso 1 1 calc R U . . .
C42 C 0.64887(12) 0.58714(11) 0.24282(7) 0.0222(4) Uani 1 1 d . . . . .
H42A H 0.6518 0.5724 0.2829 0.027 Uiso 1 1 calc R U . . .
H42B H 0.6148 0.6350 0.2375 0.027 Uiso 1 1 calc R U . . .
C43 C 0.42482(12) 0.45234(11) 0.17617(7) 0.0227(4) Uani 1 1 d . . . . .
C44 C 0.34446(13) 0.47894(13) 0.14542(8) 0.0302(4) Uani 1 1 d . . . . .
H44 H 0.3188 0.5247 0.1560 0.036 Uiso 1 1 calc R U . . .
C45 C 0.30089(15) 0.43919(14) 0.09907(9) 0.0365(5) Uani 1 1 d . . . . .
H45 H 0.2457 0.4578 0.0783 0.044 Uiso 1 1 calc R U . . .
C46 C 0.33746(15) 0.37319(14) 0.08335(9) 0.0369(5) Uani 1 1 d . . . . .
H46 H 0.3086 0.3467 0.0511 0.044 Uiso 1 1 calc R U . . .
C47 C 0.41605(16) 0.34555(15) 0.11438(11) 0.0452(6) Uani 1 1 d . . . . .
H47 H 0.4407 0.2994 0.1039 0.054 Uiso 1 1 calc R U . . .
C48 C 0.45970(15) 0.38439(13) 0.16086(10) 0.0377(5) Uani 1 1 d . . . . .
H48 H 0.5136 0.3644 0.1823 0.045 Uiso 1 1 calc R U . . .
C49 C 0.51518(13) 0.45133(11) 0.29305(8) 0.0237(4) Uani 1 1 d . . . . .
C50 C 0.58788(14) 0.40067(12) 0.29990(9) 0.0324(5) Uani 1 1 d . . . . .
H50 H 0.6237 0.3941 0.2704 0.039 Uiso 1 1 calc R U . . .
C51 C 0.60836(16) 0.35979(13) 0.34954(10) 0.0405(5) Uani 1 1 d . . . . .
H51 H 0.6580 0.3253 0.3538 0.049 Uiso 1 1 calc R U . . .
C52 C 0.55699(19) 0.36906(13) 0.39242(9) 0.0431(6) Uani 1 1 d . . . . .
H52 H 0.5720 0.3419 0.4267 0.052 Uiso 1 1 calc R U . . .
C53 C 0.4838(2) 0.41763(15) 0.38592(9) 0.0471(6) Uani 1 1 d . . . . .
H53 H 0.4472 0.4227 0.4152 0.057 Uiso 1 1 calc R U . . .
C54 C 0.46344(16) 0.45928(13) 0.33672(9) 0.0357(5) Uani 1 1 d . . . . .
H54 H 0.4137 0.4935 0.3328 0.043 Uiso 1 1 calc R U . . .
C55 C 0.80123(12) 0.67485(11) 0.28102(8) 0.0236(4) Uani 1 1 d . . . . .
C56 C 0.86224(13) 0.66218(13) 0.33026(9) 0.0320(5) Uani 1 1 d . . . . .
H56 H 0.8913 0.6148 0.3367 0.038 Uiso 1 1 calc R U . . .
C57 C 0.88049(15) 0.71914(15) 0.36993(10) 0.0415(6) Uani 1 1 d . . . . .
H57 H 0.9223 0.7104 0.4035 0.050 Uiso 1 1 calc R U . . .
C58 C 0.83892(16) 0.78800(15) 0.36132(10) 0.0437(6) Uani 1 1 d . . . . .
H58 H 0.8512 0.8262 0.3891 0.052 Uiso 1 1 calc R U . . .
C59 C 0.77919(16) 0.80154(14) 0.31219(10) 0.0402(5) Uani 1 1 d . . . . .
H59 H 0.7507 0.8492 0.3060 0.048 Uiso 1 1 calc R U . . .
C60 C 0.76091(14) 0.74531(13) 0.27202(9) 0.0324(5) Uani 1 1 d . . . . .
H60 H 0.7205 0.7549 0.2381 0.039 Uiso 1 1 calc R U . . .
C61 C 0.82612(12) 0.51765(11) 0.25556(8) 0.0241(4) Uani 1 1 d . . . . .
C62 C 0.89607(14) 0.48914(13) 0.22847(9) 0.0318(5) Uani 1 1 d . . . . .
H62 H 0.9141 0.5156 0.1975 0.038 Uiso 1 1 calc R U . . .
C63 C 0.93959(16) 0.42263(14) 0.24622(10) 0.0420(6) Uani 1 1 d . . . . .
H63 H 0.9876 0.4042 0.2276 0.050 Uiso 1 1 calc R U . . .
C64 C 0.91362(16) 0.38307(14) 0.29078(11) 0.0416(6) Uani 1 1 d . . . . .
H64 H 0.9422 0.3366 0.3020 0.050 Uiso 1 1 calc R U . . .
C65 C 0.84609(16) 0.41126(14) 0.31885(10) 0.0417(6) Uani 1 1 d . . . . .
H65 H 0.8292 0.3848 0.3501 0.050 Uiso 1 1 calc R U . . .
C66 C 0.80253(14) 0.47821(13) 0.30171(9) 0.0337(5) Uani 1 1 d . . . . .
H66 H 0.7563 0.4973 0.3215 0.040 Uiso 1 1 calc R U . . .
C71 C -0.1441(10) 0.5833(7) 0.5159(5) 0.054(3) Uiso 0.282(5) 1 d D U P B -1
H71A H -0.2109 0.5829 0.5143 0.081 Uiso 0.282(5) 1 calc R U P B -1
H71B H -0.1150 0.5745 0.5548 0.081 Uiso 0.282(5) 1 calc R U P B -1
H71C H -0.1247 0.6322 0.5031 0.081 Uiso 0.282(5) 1 calc R U P B -1
C72 C -0.1155(10) 0.5212(8) 0.4773(6) 0.070(3) Uiso 0.282(5) 1 d D U P B -1
H72A H -0.1368 0.4723 0.4899 0.084 Uiso 0.282(5) 1 calc R U P B -1
H72B H -0.1465 0.5299 0.4383 0.084 Uiso 0.282(5) 1 calc R U P B -1
C73 C -0.0131(11) 0.5172(13) 0.4769(9) 0.086(4) Uiso 0.282(5) 1 d D U P B -1
H73A H 0.0105 0.5679 0.4703 0.104 Uiso 0.282(5) 1 calc R U P B -1
H73B H -0.0005 0.4844 0.4456 0.104 Uiso 0.282(5) 1 calc R U P B -1
C74 C 0.0361(10) 0.4866(12) 0.5327(8) 0.081(4) Uiso 0.282(5) 1 d D U P B -1
H74A H 0.0369 0.5258 0.5620 0.097 Uiso 0.282(5) 1 calc R U P B -1
H74B H 0.0011 0.4434 0.5443 0.097 Uiso 0.282(5) 1 calc R U P B -1
C75 C 0.1335(12) 0.4619(12) 0.5301(10) 0.105(5) Uiso 0.282(5) 1 d D U P B -1
H75A H 0.1658 0.4528 0.5687 0.125 Uiso 0.282(5) 1 calc R U P B -1
H75B H 0.1665 0.5019 0.5127 0.125 Uiso 0.282(5) 1 calc R U P B -1
C76 C 0.1331(16) 0.3890(11) 0.4946(10) 0.126(5) Uiso 0.282(5) 1 d D U P B -1
H76A H 0.1963 0.3733 0.4930 0.189 Uiso 0.282(5) 1 calc R U P B -1
H76B H 0.1010 0.3493 0.5121 0.189 Uiso 0.282(5) 1 calc R U P B -1
H76C H 0.1018 0.3984 0.4562 0.189 Uiso 0.282(5) 1 calc R U P B -1
C71' C -0.1799(13) 0.5861(10) 0.5110(8) 0.067(4) Uiso 0.218(5) 1 d D U P B -2
H71D H -0.2444 0.5816 0.5160 0.101 Uiso 0.218(5) 1 calc R U P B -2
H71E H -0.1409 0.5788 0.5474 0.101 Uiso 0.218(5) 1 calc R U P B -2
H71F H -0.1690 0.6361 0.4964 0.101 Uiso 0.218(5) 1 calc R U P B -2
C72' C -0.1568(11) 0.5252(11) 0.4681(8) 0.072(4) Uiso 0.218(5) 1 d D U P B -2
H72C H -0.1664 0.4741 0.4822 0.086 Uiso 0.218(5) 1 calc R U P B -2
H72D H -0.1948 0.5319 0.4307 0.086 Uiso 0.218(5) 1 calc R U P B -2
C73' C -0.0548(11) 0.5395(12) 0.4648(8) 0.092(4) Uiso 0.218(5) 1 d D U P B -2
H73C H -0.0430 0.5941 0.4667 0.111 Uiso 0.218(5) 1 calc R U P B -2
H73D H -0.0408 0.5212 0.4280 0.111 Uiso 0.218(5) 1 calc R U P B -2
C74' C 0.0095(16) 0.500(2) 0.5128(8) 0.097(4) Uiso 0.218(5) 1 d D U P B -2
H74C H 0.0393 0.5374 0.5403 0.117 Uiso 0.218(5) 1 calc R U P B -2
H74D H -0.0249 0.4640 0.5329 0.117 Uiso 0.218(5) 1 calc R U P B -2
C75' C 0.0812(12) 0.4596(12) 0.4829(7) 0.105(4) Uiso 0.218(5) 1 d D U P B -2
H75C H 0.0509 0.4175 0.4604 0.126 Uiso 0.218(5) 1 calc R U P B -2
H75D H 0.1041 0.4949 0.4563 0.126 Uiso 0.218(5) 1 calc R U P B -2
C76' C 0.1631(16) 0.4289(17) 0.5235(11) 0.138(6) Uiso 0.218(5) 1 d D U P B -2
H76D H 0.2057 0.4039 0.5019 0.207 Uiso 0.218(5) 1 calc R U P B -2
H76E H 0.1946 0.4703 0.5453 0.207 Uiso 0.218(5) 1 calc R U P B -2
H76F H 0.1414 0.3928 0.5494 0.207 Uiso 0.218(5) 1 calc R U 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 N1 1.9394(15) . ?
Cu1 N3 1.9578(16) . ?
Cu1 P1 2.1620(5) . ?
Cu2 N12 1.9678(16) . ?
Cu2 N14 1.9709(14) . ?
Cu2 P2 2.1698(5) . ?
P1 C43 1.8243(19) . ?
P1 C49 1.8300(19) . ?
P1 C41 1.8423(18) . ?
P2 C55 1.828(2) . ?
P2 C61 1.829(2) . ?
P2 C42 1.8414(18) . ?
N1 C1 1.325(3) . ?
N1 C17 1.438(2) . ?
C1 C2 1.403(3) . ?
C1 C4 1.521(3) . ?
C2 C3 1.404(3) . ?
C3 N3 1.326(2) . ?
C3 C5 1.510(3) . ?
N3 C6 1.416(2) . ?
C6 N7 1.351(2) . ?
C6 C11 1.379(3) . ?
N7 C8 1.344(2) . ?
C8 C9 1.387(3) . ?
C8 N12 1.419(2) . ?
C9 C10 1.380(3) . ?
C10 C11 1.381(3) . ?
N12 C12 1.339(2) . ?
C12 C13 1.394(2) . ?
C12 C15 1.516(3) . ?
C13 C14 1.411(3) . ?
C14 N14 1.318(2) . ?
C14 C16 1.517(2) . ?
N14 C29 1.436(2) . ?
C17 C18 1.404(3) . ?
C17 C22 1.405(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.523(3) . ?
C19 C20 1.381(3) . ?
C20 C21 1.376(3) . ?
C21 C22 1.397(3) . ?
C22 C26 1.516(6) . ?
C22 C26' 1.522(14) . ?
C23 C24 1.525(4) . ?
C23 C25 1.527(4) . ?
C26 C28 1.530(8) . ?
C26 C27 1.536(7) . ?
C26' C27' 1.535(14) . ?
C26' C28' 1.537(14) . ?
C29 C34 1.407(3) . ?
C29 C30 1.407(3) . ?
C30 C31 1.394(3) . ?
C30 C35 1.519(3) . ?
C31 C32 1.375(4) . ?
C32 C33 1.375(4) . ?
C33 C34 1.390(3) . ?
C34 C38 1.514(3) . ?
C35 C36 1.529(3) . ?
C35 C37 1.531(3) . ?
C38 C40 1.521(3) . ?
C38 C39 1.533(3) . ?
C41 C42 1.524(3) . ?
C43 C44 1.384(3) . ?
C43 C48 1.387(3) . ?
C44 C45 1.391(3) . ?
C45 C46 1.371(3) . ?
C46 C47 1.373(3) . ?
C47 C48 1.386(3) . ?
C49 C54 1.390(3) . ?
C49 C50 1.394(3) . ?
C50 C51 1.389(3) . ?
C51 C52 1.374(3) . ?
C52 C53 1.375(3) . ?
C53 C54 1.387(3) . ?
C55 C56 1.392(3) . ?
C55 C60 1.394(3) . ?
C56 C57 1.390(3) . ?
C57 C58 1.375(4) . ?
C58 C59 1.383(3) . ?
C59 C60 1.388(3) . ?
C61 C62 1.394(3) . ?
C61 C66 1.397(3) . ?
C62 C63 1.386(3) . ?
C63 C64 1.380(3) . ?
C64 C65 1.377(3) . ?
C65 C66 1.389(3) . ?
C71 C72 1.542(9) . ?
C72 C73 1.515(9) . ?
C73 C74 1.524(9) . ?
C74 C75 1.515(9) . ?
C75 C76 1.552(10) . ?
C71' C72' 1.566(10) . ?
C72' C73' 1.541(10) . ?
C73' C74' 1.545(10) . ?
C74' C75' 1.545(10) . ?
C75' C76' 1.538(10) . ?

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 N3 97.79(7) . . ?
N1 Cu1 P1 140.01(5) . . ?
N3 Cu1 P1 121.98(5) . . ?
N12 Cu2 N14 96.41(6) . . ?
N12 Cu2 P2 127.19(4) . . ?
N14 Cu2 P2 136.22(5) . . ?
C43 P1 C49 105.87(9) . . ?
C43 P1 C41 102.17(8) . . ?
C49 P1 C41 103.70(9) . . ?
C43 P1 Cu1 116.33(7) . . ?
C49 P1 Cu1 118.02(6) . . ?
C41 P1 Cu1 108.91(7) . . ?
C55 P2 C61 105.18(9) . . ?
C55 P2 C42 98.58(8) . . ?
C61 P2 C42 102.93(9) . . ?
C55 P2 Cu2 112.57(6) . . ?
C61 P2 Cu2 121.32(6) . . ?
C42 P2 Cu2 113.46(6) . . ?
C1 N1 C17 119.40(16) . . ?
C1 N1 Cu1 121.87(13) . . ?
C17 N1 Cu1 118.66(13) . . ?
N1 C1 C2 124.70(18) . . ?
N1 C1 C4 119.74(19) . . ?
C2 C1 C4 115.57(19) . . ?
C1 C2 C3 129.42(19) . . ?
N3 C3 C2 123.14(18) . . ?
N3 C3 C5 119.84(18) . . ?
C2 C3 C5 117.01(18) . . ?
C3 N3 C6 120.18(16) . . ?
C3 N3 Cu1 122.56(13) . . ?
C6 N3 Cu1 117.12(12) . . ?
N7 C6 C11 123.21(17) . . ?
N7 C6 N3 116.55(16) . . ?
C11 C6 N3 120.14(17) . . ?
C8 N7 C6 117.45(16) . . ?
N7 C8 C9 122.55(17) . . ?
N7 C8 N12 118.25(16) . . ?
C9 C8 N12 119.14(16) . . ?
C10 C9 C8 118.95(19) . . ?
C9 C10 C11 119.2(2) . . ?
C6 C11 C10 118.49(19) . . ?
C12 N12 C8 117.19(15) . . ?
C12 N12 Cu2 120.59(12) . . ?
C8 N12 Cu2 121.02(12) . . ?
N12 C12 C13 124.27(17) . . ?
N12 C12 C15 119.74(16) . . ?
C13 C12 C15 115.98(17) . . ?
C12 C13 C14 128.53(17) . . ?
N14 C14 C13 123.61(16) . . ?
N14 C14 C16 120.05(17) . . ?
C13 C14 C16 116.33(17) . . ?
C14 N14 C29 120.22(15) . . ?
C14 N14 Cu2 122.10(12) . . ?
C29 N14 Cu2 117.57(12) . . ?
C18 C17 C22 121.07(19) . . ?
C18 C17 N1 118.62(17) . . ?
C22 C17 N1 120.10(18) . . ?
C19 C18 C17 118.2(2) . . ?
C19 C18 C23 121.0(2) . . ?
C17 C18 C23 120.74(19) . . ?
C20 C19 C18 121.2(2) . . ?
C21 C20 C19 119.9(2) . . ?
C20 C21 C22 121.3(2) . . ?
C21 C22 C17 118.1(2) . . ?
C21 C22 C26 119.6(4) . . ?
C17 C22 C26 121.9(4) . . ?
C21 C22 C26' 120.2(10) . . ?
C17 C22 C26' 121.6(10) . . ?
C18 C23 C24 113.3(2) . . ?
C18 C23 C25 111.97(19) . . ?
C24 C23 C25 111.3(2) . . ?
C22 C26 C28 111.7(6) . . ?
C22 C26 C27 114.0(6) . . ?
C28 C26 C27 110.4(6) . . ?
C22 C26' C27' 111.1(14) . . ?
C22 C26' C28' 106.3(13) . . ?
C27' C26' C28' 110.2(13) . . ?
C34 C29 C30 120.93(18) . . ?
C34 C29 N14 119.80(18) . . ?
C30 C29 N14 119.11(17) . . ?
C31 C30 C29 118.0(2) . . ?
C31 C30 C35 120.8(2) . . ?
C29 C30 C35 121.15(18) . . ?
C32 C31 C30 121.4(2) . . ?
C31 C32 C33 120.0(2) . . ?
C32 C33 C34 121.3(2) . . ?
C33 C34 C29 118.2(2) . . ?
C33 C34 C38 120.2(2) . . ?
C29 C34 C38 121.56(18) . . ?
C30 C35 C36 110.83(17) . . ?
C30 C35 C37 112.91(19) . . ?
C36 C35 C37 109.5(2) . . ?
C34 C38 C40 111.4(2) . . ?
C34 C38 C39 112.6(2) . . ?
C40 C38 C39 110.9(2) . . ?
C42 C41 P1 108.56(12) . . ?
C41 C42 P2 114.35(12) . . ?
C44 C43 C48 118.79(18) . . ?
C44 C43 P1 118.38(15) . . ?
C48 C43 P1 122.63(15) . . ?
C43 C44 C45 120.5(2) . . ?
C46 C45 C44 120.1(2) . . ?
C45 C46 C47 119.7(2) . . ?
C46 C47 C48 120.7(2) . . ?
C47 C48 C43 120.1(2) . . ?
C54 C49 C50 118.49(18) . . ?
C54 C49 P1 116.94(15) . . ?
C50 C49 P1 124.51(15) . . ?
C51 C50 C49 120.5(2) . . ?
C52 C51 C50 120.1(2) . . ?
C51 C52 C53 120.2(2) . . ?
C52 C53 C54 120.1(2) . . ?
C53 C54 C49 120.6(2) . . ?
C56 C55 C60 119.03(19) . . ?
C56 C55 P2 123.68(16) . . ?
C60 C55 P2 117.23(15) . . ?
C57 C56 C55 119.7(2) . . ?
C58 C57 C56 120.9(2) . . ?
C57 C58 C59 119.9(2) . . ?
C58 C59 C60 119.8(2) . . ?
C59 C60 C55 120.7(2) . . ?
C62 C61 C66 118.21(19) . . ?
C62 C61 P2 119.09(15) . . ?
C66 C61 P2 122.65(15) . . ?
C63 C62 C61 120.8(2) . . ?
C64 C63 C62 120.4(2) . . ?
C65 C64 C63 119.6(2) . . ?
C64 C65 C66 120.4(2) . . ?
C65 C66 C61 120.5(2) . . ?
C73 C72 C71 113.6(11) . . ?
C72 C73 C74 110.9(10) . . ?
C75 C74 C73 113.6(11) . . ?
C74 C75 C76 109.9(12) . . ?
C73' C72' C71' 103.3(10) . . ?
C72' C73' C74' 112.6(13) . . ?
C75' C74' C73' 104.8(11) . . ?
C76' C75' C74' 113.8(13) . . ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_2-Cu2_L1_2-thf
_database_code_depnum_ccdc_archive 'CCDC 1511421'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H81 Cu2 N5 P2, C4 H8 O'
_chemical_formula_sum            'C79 H89 Cu2 N5 O P2'
_chemical_formula_weight         1313.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   12.7327(3)
_cell_length_b                   16.8122(5)
_cell_length_c                   18.6974(7)
_cell_angle_alpha                67.156(3)
_cell_angle_beta                 76.696(3)
_cell_angle_gamma                74.461(3)
_cell_volume                     3517.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9125
_cell_measurement_theta_min      3.7020
_cell_measurement_theta_max      28.4450

_exptl_crystal_description       tablets
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_reflns_number            27059
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         28.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14427
_reflns_number_gt                11131
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0390P)²+1.8709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14427
_refine_ls_number_parameters     840
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28250(2) 0.31538(2) 0.36656(2) 0.02234(7) Uani 1 1 d . . . . .
Cu2 Cu 0.14935(2) 0.25160(2) 0.08957(2) 0.02231(7) Uani 1 1 d . . . . .
P1 P 0.16681(4) 0.23685(4) 0.45039(3) 0.02325(13) Uani 1 1 d . . . . .
P2 P 0.27418(4) 0.31947(4) 0.00599(3) 0.02357(13) Uani 1 1 d . . . . .
N1 N 0.42899(13) 0.32774(12) 0.37182(10) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.48281(17) 0.38420(15) 0.31395(13) 0.0249(5) Uani 1 1 d . . . . .
C2 C 0.44192(17) 0.44076(15) 0.24419(13) 0.0271(5) Uani 1 1 d . . . . .
H2A H 0.4878 0.4801 0.2092 0.033 Uiso 1 1 calc R U . . .
C3 C 0.34378(17) 0.44834(14) 0.21803(13) 0.0246(5) Uani 1 1 d . . . . .
N3 N 0.26721(13) 0.40189(11) 0.26087(10) 0.0221(4) Uani 1 1 d . . . . .
C4 C 0.59765(19) 0.38900(18) 0.32053(15) 0.0386(6) Uani 1 1 d . . . . .
H4A H 0.5932 0.4118 0.3623 0.058 Uiso 1 1 calc R U . . .
H4B H 0.6294 0.4283 0.2707 0.058 Uiso 1 1 calc R U . . .
H4C H 0.6444 0.3300 0.3328 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3301(2) 0.51060(18) 0.13527(15) 0.0409(6) Uani 1 1 d . . . . .
H5A H 0.3055 0.4815 0.1076 0.061 Uiso 1 1 calc R U . . .
H5B H 0.4008 0.5270 0.1077 0.061 Uiso 1 1 calc R U . . .
H5C H 0.2753 0.5636 0.1369 0.061 Uiso 1 1 calc R U . . .
C6 C 0.16894(17) 0.41569(14) 0.22994(12) 0.0218(4) Uani 1 1 d . . . . .
N7 N 0.15441(13) 0.34659(11) 0.21672(10) 0.0199(4) Uani 1 1 d . . . . .
C8 C 0.05922(16) 0.35328(14) 0.19370(12) 0.0212(4) Uani 1 1 d . . . . .
C9 C -0.02371(17) 0.42827(14) 0.18262(13) 0.0252(5) Uani 1 1 d . . . . .
H9A H -0.0904 0.4308 0.1665 0.030 Uiso 1 1 calc R U . . .
C10 C -0.00668(18) 0.49903(15) 0.19564(14) 0.0283(5) Uani 1 1 d . . . . .
H10A H -0.0615 0.5515 0.1878 0.034 Uiso 1 1 calc R U . . .
C11 C 0.09088(17) 0.49308(14) 0.22018(13) 0.0267(5) Uani 1 1 d . . . . .
H11A H 0.1038 0.5407 0.2300 0.032 Uiso 1 1 calc R U . . .
N12 N 0.05027(13) 0.27977(12) 0.17727(10) 0.0220(4) Uani 1 1 d . . . . .
C12 C -0.02472(17) 0.23265(15) 0.22178(13) 0.0257(5) Uani 1 1 d . . . . .
C13 C -0.04129(18) 0.15947(15) 0.21035(14) 0.0295(5) Uani 1 1 d . . . . .
H13A H -0.1010 0.1341 0.2442 0.035 Uiso 1 1 calc R U . . .
C14 C 0.01630(18) 0.11806(15) 0.15686(13) 0.0270(5) Uani 1 1 d . . . . .
N14 N 0.09974(14) 0.14553(12) 0.10297(11) 0.0250(4) Uani 1 1 d . . . . .
C15 C -0.0950(2) 0.25375(18) 0.29202(15) 0.0381(6) Uani 1 1 d . . . . .
H15A H -0.0504 0.2715 0.3174 0.057 Uiso 1 1 calc R U . . .
H15B H -0.1226 0.2014 0.3294 0.057 Uiso 1 1 calc R U . . .
H15C H -0.1573 0.3019 0.2746 0.057 Uiso 1 1 calc R U . . .
C16 C -0.0198(2) 0.03574(18) 0.16426(16) 0.0438(7) Uani 1 1 d . . . . .
H16A H -0.0454 0.0449 0.1156 0.066 Uiso 1 1 calc R U . . .
H16B H -0.0798 0.0235 0.2080 0.066 Uiso 1 1 calc R U . . .
H16C H 0.0426 -0.0143 0.1740 0.066 Uiso 1 1 calc R U . . .
C17 C 0.48487(16) 0.26624(15) 0.43629(13) 0.0252(5) Uani 1 1 d . . . . .
C18 C 0.47945(17) 0.28727(16) 0.50336(14) 0.0286(5) Uani 1 1 d . . . . .
C19 C 0.52970(19) 0.22338(18) 0.56628(15) 0.0377(6) Uani 1 1 d . . . . .
H19A H 0.5264 0.2364 0.6120 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5840(2) 0.14171(19) 0.56333(16) 0.0438(7) Uani 1 1 d . . . . .
H20A H 0.6176 0.0989 0.6068 0.053 Uiso 1 1 calc R U . . .
C21 C 0.58978(19) 0.12222(17) 0.49759(16) 0.0394(6) Uani 1 1 d . . . . .
H21A H 0.6277 0.0658 0.4961 0.047 Uiso 1 1 calc R U . . .
C22 C 0.54116(17) 0.18334(15) 0.43302(14) 0.0301(5) Uani 1 1 d . . . . .
C23 C 0.41899(19) 0.37697(16) 0.50686(14) 0.0333(5) Uani 1 1 d . . . . .
H23A H 0.4305 0.4213 0.4530 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2953(2) 0.37995(18) 0.53064(17) 0.0435(7) Uani 1 1 d . . . . .
H24A H 0.2581 0.4384 0.5325 0.065 Uiso 1 1 calc R U . . .
H24B H 0.2666 0.3681 0.4922 0.065 Uiso 1 1 calc R U . . .
H24C H 0.2818 0.3353 0.5825 0.065 Uiso 1 1 calc R U . . .
C25 C 0.4626(2) 0.4040(2) 0.56202(16) 0.0477(7) Uani 1 1 d . . . . .
H25A H 0.4210 0.4621 0.5622 0.072 Uiso 1 1 calc R U . . .
H25B H 0.4541 0.3608 0.6152 0.072 Uiso 1 1 calc R U . . .
H25C H 0.5407 0.4064 0.5440 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5484(2) 0.15967(17) 0.36098(16) 0.0370(6) Uani 1 1 d . . . . .
H26A H 0.5161 0.2141 0.3196 0.044 Uiso 1 1 calc R U . . .
C27 C 0.6658(2) 0.1292(3) 0.3280(2) 0.0690(10) Uani 1 1 d . . . . .
H27A H 0.7087 0.1741 0.3171 0.104 Uiso 1 1 calc R U . . .
H27B H 0.6984 0.0739 0.3661 0.104 Uiso 1 1 calc R U . . .
H27C H 0.6664 0.1198 0.2793 0.104 Uiso 1 1 calc R U . . .
C28 C 0.4813(2) 0.0904(2) 0.3780(2) 0.0589(9) Uani 1 1 d . . . . .
H28A H 0.4053 0.1105 0.3994 0.088 Uiso 1 1 calc R U . . .
H28B H 0.4816 0.0810 0.3294 0.088 Uiso 1 1 calc R U . . .
H28C H 0.5136 0.0350 0.4163 0.088 Uiso 1 1 calc R U . . .
C29 C 0.15370(18) 0.09566(14) 0.05298(13) 0.0265(5) Uani 1 1 d . . . . .
C30 C 0.25237(19) 0.03432(15) 0.07078(14) 0.0322(5) Uani 1 1 d D . . . .
C31 C 0.3055(2) -0.01094(16) 0.01955(16) 0.0401(6) Uani 1 1 d . . . . .
H31A H 0.3720 -0.0527 0.0309 0.048 Uiso 1 1 calc R U . . .
C32 C 0.2636(2) 0.00375(16) -0.04710(15) 0.0391(6) Uani 1 1 d . . . . .
H32A H 0.3012 -0.0276 -0.0813 0.047 Uiso 1 1 calc R U . . .
C33 C 0.1671(2) 0.06390(16) -0.06422(14) 0.0345(6) Uani 1 1 d . . . . .
H33A H 0.1388 0.0733 -0.1102 0.041 Uiso 1 1 calc R U . . .
C34 C 0.11016(18) 0.11139(15) -0.01535(13) 0.0277(5) Uani 1 1 d . . . . .
C35 C 0.3030(4) 0.0195(5) 0.1420(3) 0.0416(11) Uani 0.86(2) 1 d D U P A 1
H35A H 0.2604 0.0657 0.1646 0.050 Uiso 0.86(2) 1 calc R U P A 1
C36 C 0.2903(6) -0.0699(6) 0.2051(3) 0.073(2) Uani 0.86(2) 1 d D U P A 1
H36A H 0.3235 -0.0781 0.2504 0.110 Uiso 0.86(2) 1 calc R U P A 1
H36B H 0.2120 -0.0720 0.2213 0.110 Uiso 0.86(2) 1 calc R U P A 1
H36C H 0.3274 -0.1169 0.1839 0.110 Uiso 0.86(2) 1 calc R U P A 1
C37 C 0.4230(6) 0.0282(3) 0.1240(4) 0.0572(13) Uani 0.86(2) 1 d D U P A 1
H37A H 0.4497 0.0178 0.1726 0.086 Uiso 0.86(2) 1 calc R U P A 1
H37B H 0.4672 -0.0151 0.1003 0.086 Uiso 0.86(2) 1 calc R U P A 1
H37C H 0.4294 0.0877 0.0874 0.086 Uiso 0.86(2) 1 calc R U P A 1
C35' C 0.285(3) 0.0001(18) 0.1525(13) 0.034(7) Uiso 0.14(2) 1 d D U P A 2
H35B H 0.2243 0.0237 0.1879 0.041 Uiso 0.14(2) 1 calc R U P A 2
C36' C 0.317(3) -0.0997(16) 0.191(2) 0.055(7) Uiso 0.14(2) 1 d D U P A 2
H36D H 0.2537 -0.1262 0.1996 0.083 Uiso 0.14(2) 1 calc R U P A 2
H36E H 0.3775 -0.1231 0.1567 0.083 Uiso 0.14(2) 1 calc R U P A 2
H36F H 0.3416 -0.1139 0.2414 0.083 Uiso 0.14(2) 1 calc R U P A 2
C37' C 0.384(3) 0.0415(19) 0.1391(19) 0.047(7) Uiso 0.14(2) 1 d D U P A 2
H37D H 0.4116 0.0234 0.1889 0.071 Uiso 0.14(2) 1 calc R U P A 2
H37E H 0.4415 0.0220 0.1014 0.071 Uiso 0.14(2) 1 calc R U P A 2
H37F H 0.3611 0.1058 0.1185 0.071 Uiso 0.14(2) 1 calc R U P A 2
C38 C 0.0062(2) 0.17905(17) -0.03689(15) 0.0345(6) Uani 1 1 d . . . . .
H38A H -0.0367 0.1881 0.0123 0.041 Uiso 1 1 calc R U . . .
C39 C 0.0341(2) 0.26635(18) -0.09246(19) 0.0522(8) Uani 1 1 d . . . . .
H39A H -0.0340 0.3094 -0.1058 0.078 Uiso 1 1 calc R U . . .
H39B H 0.0750 0.2874 -0.0673 0.078 Uiso 1 1 calc R U . . .
H39C H 0.0794 0.2588 -0.1403 0.078 Uiso 1 1 calc R U . . .
C40 C -0.0681(2) 0.1505(2) -0.07242(19) 0.0533(8) Uani 1 1 d . . . . .
H40A H -0.0860 0.0939 -0.0362 0.080 Uiso 1 1 calc R U . . .
H40B H -0.1361 0.1949 -0.0814 0.080 Uiso 1 1 calc R U . . .
H40C H -0.0296 0.1443 -0.1224 0.080 Uiso 1 1 calc R U . . .
C41 C 0.18196(18) 0.19833(16) 0.55412(14) 0.0298(5) Uani 1 1 d . . . . .
C42 C 0.1014(2) 0.2227(2) 0.60980(16) 0.0464(7) Uani 1 1 d . . . . .
H42A H 0.0327 0.2587 0.5953 0.056 Uiso 1 1 calc R U . . .
C43 C 0.1207(3) 0.1948(2) 0.68703(17) 0.0612(9) Uani 1 1 d . . . . .
H43A H 0.0654 0.2121 0.7249 0.073 Uiso 1 1 calc R U . . .
C44 C 0.2194(3) 0.1421(2) 0.70869(17) 0.0573(9) Uani 1 1 d . . . . .
H44A H 0.2321 0.1226 0.7615 0.069 Uiso 1 1 calc R U . . .
C45 C 0.2998(2) 0.11768(19) 0.65385(16) 0.0459(7) Uani 1 1 d . . . . .
H45A H 0.3679 0.0810 0.6689 0.055 Uiso 1 1 calc R U . . .
C46 C 0.2821(2) 0.14633(17) 0.57670(15) 0.0356(6) Uani 1 1 d . . . . .
H46A H 0.3388 0.1303 0.5389 0.043 Uiso 1 1 calc R U . . .
C47 C 0.16542(16) 0.13678(14) 0.43417(13) 0.0253(5) Uani 1 1 d . . . . .
C48 C 0.17563(19) 0.14180(16) 0.35719(14) 0.0325(5) Uani 1 1 d . . . . .
H48A H 0.1896 0.1943 0.3156 0.039 Uiso 1 1 calc R U . . .
C49 C 0.1657(2) 0.07111(17) 0.34038(16) 0.0399(6) Uani 1 1 d . . . . .
H49A H 0.1710 0.0757 0.2875 0.048 Uiso 1 1 calc R U . . .
C50 C 0.1481(2) -0.00593(17) 0.40057(17) 0.0404(6) Uani 1 1 d . . . . .
H50A H 0.1424 -0.0547 0.3890 0.048 Uiso 1 1 calc R U . . .
C51 C 0.13890(19) -0.01240(17) 0.47743(17) 0.0387(6) Uani 1 1 d . . . . .
H51A H 0.1270 -0.0656 0.5187 0.046 Uiso 1 1 calc R U . . .
C52 C 0.14705(18) 0.05869(15) 0.49442(14) 0.0307(5) Uani 1 1 d . . . . .
H52A H 0.1401 0.0542 0.5475 0.037 Uiso 1 1 calc R U . . .
C53 C 0.02209(17) 0.29249(16) 0.44834(14) 0.0280(5) Uani 1 1 d . . . . .
C54 C -0.0023(2) 0.38258(17) 0.41148(15) 0.0374(6) Uani 1 1 d . . . . .
H54A H 0.0555 0.4146 0.3894 0.045 Uiso 1 1 calc R U . . .
C55 C -0.1108(2) 0.4269(2) 0.40632(17) 0.0521(8) Uani 1 1 d . . . . .
H55A H -0.1272 0.4889 0.3803 0.062 Uiso 1 1 calc R U . . .
C56 C -0.1946(2) 0.3805(2) 0.43905(18) 0.0539(8) Uani 1 1 d . . . . .
H56A H -0.2688 0.4110 0.4360 0.065 Uiso 1 1 calc R U . . .
C57 C -0.1720(2) 0.2912(2) 0.47588(19) 0.0515(8) Uani 1 1 d . . . . .
H57A H -0.2305 0.2598 0.4979 0.062 Uiso 1 1 calc R U . . .
C58 C -0.06399(19) 0.24647(19) 0.48107(16) 0.0390(6) Uani 1 1 d . . . . .
H58A H -0.0484 0.1844 0.5069 0.047 Uiso 1 1 calc R U . . .
C59 C 0.25193(18) 0.43856(14) -0.01828(13) 0.0262(5) Uani 1 1 d . . . . .
C60 C 0.14851(18) 0.48387(15) 0.00226(13) 0.0287(5) Uani 1 1 d . . . . .
H60A H 0.0909 0.4527 0.0299 0.034 Uiso 1 1 calc R U . . .
C61 C 0.1287(2) 0.57431(17) -0.01729(15) 0.0363(6) Uani 1 1 d . . . . .
H61A H 0.0576 0.6048 -0.0028 0.044 Uiso 1 1 calc R U . . .
C62 C 0.2115(2) 0.62026(17) -0.05771(16) 0.0426(6) Uani 1 1 d . . . . .
H62A H 0.1973 0.6825 -0.0717 0.051 Uiso 1 1 calc R U . . .
C63 C 0.3156(2) 0.57564(17) -0.07784(17) 0.0470(7) Uani 1 1 d . . . . .
H63A H 0.3730 0.6071 -0.1053 0.056 Uiso 1 1 calc R U . . .
C64 C 0.3357(2) 0.48562(16) -0.05805(15) 0.0375(6) Uani 1 1 d . . . . .
H64A H 0.4073 0.4552 -0.0716 0.045 Uiso 1 1 calc R U . . .
C65 C 0.40846(18) 0.28052(15) 0.04022(14) 0.0280(5) Uani 1 1 d . . . . .
C66 C 0.4095(2) 0.26737(17) 0.11825(15) 0.0385(6) Uani 1 1 d . . . . .
H66A H 0.3425 0.2785 0.1511 0.046 Uiso 1 1 calc R U . . .
C67 C 0.5083(2) 0.2382(2) 0.14793(19) 0.0527(8) Uani 1 1 d . . . . .
H67A H 0.5090 0.2301 0.2010 0.063 Uiso 1 1 calc R U . . .
C68 C 0.6062(2) 0.22057(19) 0.10079(19) 0.0500(7) Uani 1 1 d . . . . .
H68A H 0.6737 0.1994 0.1218 0.060 Uiso 1 1 calc R U . . .
C69 C 0.6056(2) 0.23370(19) 0.02415(19) 0.0476(7) Uani 1 1 d . . . . .
H69A H 0.6729 0.2219 -0.0082 0.057 Uiso 1 1 calc R U . . .
C70 C 0.50781(19) 0.26404(17) -0.00681(16) 0.0382(6) Uani 1 1 d . . . . .
H70A H 0.5083 0.2737 -0.0604 0.046 Uiso 1 1 calc R U . . .
C71 C 0.30409(17) 0.30755(15) -0.09049(13) 0.0263(5) Uani 1 1 d . . . . .
C72 C 0.33741(19) 0.22246(16) -0.09294(14) 0.0315(5) Uani 1 1 d . . . . .
H72A H 0.3475 0.1736 -0.0457 0.038 Uiso 1 1 calc R U . . .
C73 C 0.3559(2) 0.20838(17) -0.16326(15) 0.0378(6) Uani 1 1 d . . . . .
H73A H 0.3802 0.1502 -0.1643 0.045 Uiso 1 1 calc R U . . .
C74 C 0.3391(2) 0.27864(19) -0.23187(16) 0.0441(7) Uani 1 1 d . . . . .
H74A H 0.3505 0.2690 -0.2801 0.053 Uiso 1 1 calc R U . . .
C75 C 0.3057(2) 0.36315(19) -0.23005(15) 0.0446(7) Uani 1 1 d . . . . .
H75A H 0.2941 0.4116 -0.2773 0.054 Uiso 1 1 calc R U . . .
C76 C 0.2890(2) 0.37770(17) -0.16005(14) 0.0343(6) Uani 1 1 d . . . . .
H76A H 0.2670 0.4362 -0.1596 0.041 Uiso 1 1 calc R U . . .
O80 O 0.1364(4) 0.6568(3) 0.2869(4) 0.1105(19) Uani 0.734(8) 1 d D U P B 1
C81 C 0.2407(7) 0.6952(5) 0.2356(4) 0.120(3) Uani 0.734(8) 1 d D U P B 1
H81A H 0.2688 0.6727 0.1917 0.144 Uiso 0.734(8) 1 calc R U P B 1
H81B H 0.2223 0.7603 0.2140 0.144 Uiso 0.734(8) 1 calc R U P B 1
C82 C 0.3195(6) 0.6662(5) 0.2871(6) 0.124(3) Uani 0.734(8) 1 d D U P B 1
H82A H 0.3227 0.7150 0.3032 0.148 Uiso 0.734(8) 1 calc R U P B 1
H82B H 0.3932 0.6472 0.2604 0.148 Uiso 0.734(8) 1 calc R U P B 1
C83 C 0.2892(6) 0.5945(5) 0.3542(4) 0.097(2) Uani 0.734(8) 1 d D U P B 1
H83A H 0.2964 0.6023 0.4026 0.116 Uiso 0.734(8) 1 calc R U P B 1
H83B H 0.3380 0.5385 0.3520 0.116 Uiso 0.734(8) 1 calc R U P B 1
C84 C 0.1755(9) 0.5926(5) 0.3545(5) 0.109(2) Uani 0.734(8) 1 d D U P B 1
H84A H 0.1708 0.5338 0.3570 0.130 Uiso 0.734(8) 1 calc R U P B 1
H84B H 0.1291 0.6035 0.4015 0.130 Uiso 0.734(8) 1 calc R U P B 1
O80' O 0.1836(13) 0.6471(10) 0.2526(9) 0.110(4) Uiso 0.266(8) 1 d D U P B 2
C81' C 0.1871(15) 0.7261(9) 0.2688(10) 0.091(4) Uiso 0.266(8) 1 d D U P B 2
H81C H 0.2057 0.7742 0.2196 0.109 Uiso 0.266(8) 1 calc R U P B 2
H81D H 0.1154 0.7476 0.2963 0.109 Uiso 0.266(8) 1 calc R U P B 2
C82' C 0.2728(15) 0.6951(11) 0.3182(10) 0.090(4) Uiso 0.266(8) 1 d D U P B 2
H82C H 0.3461 0.6984 0.2858 0.108 Uiso 0.266(8) 1 calc R U P B 2
H82D H 0.2605 0.7311 0.3516 0.108 Uiso 0.266(8) 1 calc R U P B 2
C83' C 0.266(2) 0.6065(12) 0.3648(12) 0.095(5) Uiso 0.266(8) 1 d D U P B 2
H83C H 0.2466 0.5999 0.4210 0.114 Uiso 0.266(8) 1 calc R U P B 2
H83D H 0.3377 0.5668 0.3578 0.114 Uiso 0.266(8) 1 calc R U P B 2
C84' C 0.181(3) 0.5851(16) 0.3390(14) 0.124(5) Uiso 0.266(8) 1 d D U P B 2
H84C H 0.1084 0.5971 0.3700 0.149 Uiso 0.266(8) 1 calc R U P B 2
H84D H 0.1991 0.5225 0.3431 0.149 Uiso 0.266(8) 1 calc R U 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 N1 1.9596(17) . ?
Cu1 N3 1.9627(18) . ?
Cu1 P1 2.1777(6) . ?
Cu2 N14 1.9558(17) . ?
Cu2 N12 1.9586(17) . ?
Cu2 P2 2.1713(6) . ?
P1 C47 1.827(2) . ?
P1 C41 1.830(2) . ?
P1 C53 1.831(2) . ?
P2 C65 1.828(2) . ?
P2 C59 1.829(2) . ?
P2 C71 1.834(2) . ?
N1 C1 1.323(3) . ?
N1 C17 1.436(3) . ?
C1 C2 1.400(3) . ?
C1 C4 1.521(3) . ?
C2 C3 1.402(3) . ?
C3 N3 1.328(3) . ?
C3 C5 1.513(3) . ?
N3 C6 1.424(3) . ?
C6 N7 1.343(3) . ?
C6 C11 1.386(3) . ?
N7 C8 1.340(3) . ?
C8 C9 1.390(3) . ?
C8 N12 1.422(3) . ?
C9 C10 1.382(3) . ?
C10 C11 1.387(3) . ?
N12 C12 1.326(3) . ?
C12 C13 1.403(3) . ?
C12 C15 1.517(3) . ?
C13 C14 1.397(3) . ?
C14 N14 1.329(3) . ?
C14 C16 1.519(3) . ?
N14 C29 1.433(3) . ?
C17 C22 1.404(3) . ?
C17 C18 1.412(3) . ?
C18 C19 1.394(3) . ?
C18 C23 1.517(3) . ?
C19 C20 1.378(4) . ?
C20 C21 1.372(4) . ?
C21 C22 1.392(3) . ?
C22 C26 1.523(3) . ?
C23 C24 1.528(3) . ?
C23 C25 1.530(3) . ?
C26 C27 1.513(4) . ?
C26 C28 1.519(4) . ?
C29 C30 1.409(3) . ?
C29 C34 1.412(3) . ?
C30 C31 1.395(3) . ?
C30 C35 1.517(4) . ?
C30 C35' 1.525(17) . ?
C31 C32 1.377(4) . ?
C32 C33 1.377(4) . ?
C33 C34 1.396(3) . ?
C34 C38 1.514(3) . ?
C35 C37 1.521(5) . ?
C35 C36 1.530(6) . ?
C35' C37' 1.517(15) . ?
C35' C36' 1.526(16) . ?
C38 C39 1.512(4) . ?
C38 C40 1.532(4) . ?
C41 C42 1.385(3) . ?
C41 C46 1.390(3) . ?
C42 C43 1.393(4) . ?
C43 C44 1.374(5) . ?
C44 C45 1.373(4) . ?
C45 C46 1.384(4) . ?
C47 C48 1.386(3) . ?
C47 C52 1.394(3) . ?
C48 C49 1.384(3) . ?
C49 C50 1.379(4) . ?
C50 C51 1.378(4) . ?
C51 C52 1.384(3) . ?
C53 C54 1.379(3) . ?
C53 C58 1.397(3) . ?
C54 C55 1.388(4) . ?
C55 C56 1.375(4) . ?
C56 C57 1.367(4) . ?
C57 C58 1.385(4) . ?
C59 C60 1.385(3) . ?
C59 C64 1.395(3) . ?
C60 C61 1.384(3) . ?
C61 C62 1.377(4) . ?
C62 C63 1.384(4) . ?
C63 C64 1.376(3) . ?
C65 C66 1.391(3) . ?
C65 C70 1.393(3) . ?
C66 C67 1.382(4) . ?
C67 C68 1.385(4) . ?
C68 C69 1.364(4) . ?
C69 C70 1.381(4) . ?
C71 C76 1.386(3) . ?
C71 C72 1.395(3) . ?
C72 C73 1.382(3) . ?
C73 C74 1.379(4) . ?
C74 C75 1.381(4) . ?
C75 C76 1.382(3) . ?
O80 C84 1.397(7) . ?
O80 C81 1.579(9) . ?
C81 C82 1.410(7) . ?
C82 C83 1.424(8) . ?
C83 C84 1.456(8) . ?
O80' C81' 1.486(13) . ?
O80' C84' 1.545(14) . ?
C81' C82' 1.450(12) . ?
C82' C83' 1.419(13) . ?
C83' C84' 1.454(13) . ?

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 N3 97.41(7) . . ?
N1 Cu1 P1 132.70(6) . . ?
N3 Cu1 P1 129.84(5) . . ?
N14 Cu2 N12 97.72(7) . . ?
N14 Cu2 P2 132.54(5) . . ?
N12 Cu2 P2 129.74(5) . . ?
C47 P1 C41 103.81(11) . . ?
C47 P1 C53 101.38(10) . . ?
C41 P1 C53 103.42(11) . . ?
C47 P1 Cu1 114.82(7) . . ?
C41 P1 Cu1 117.21(7) . . ?
C53 P1 Cu1 114.27(8) . . ?
C65 P2 C59 102.56(10) . . ?
C65 P2 C71 103.38(10) . . ?
C59 P2 C71 103.10(10) . . ?
C65 P2 Cu2 112.43(8) . . ?
C59 P2 Cu2 117.43(7) . . ?
C71 P2 Cu2 116.11(7) . . ?
C1 N1 C17 118.81(17) . . ?
C1 N1 Cu1 122.19(15) . . ?
C17 N1 Cu1 118.57(13) . . ?
N1 C1 C2 124.26(19) . . ?
N1 C1 C4 119.8(2) . . ?
C2 C1 C4 115.98(19) . . ?
C1 C2 C3 130.0(2) . . ?
N3 C3 C2 123.3(2) . . ?
N3 C3 C5 120.33(19) . . ?
C2 C3 C5 116.32(19) . . ?
C3 N3 C6 119.22(18) . . ?
C3 N3 Cu1 122.72(14) . . ?
C6 N3 Cu1 118.06(13) . . ?
N7 C6 C11 123.08(19) . . ?
N7 C6 N3 115.30(18) . . ?
C11 C6 N3 121.45(19) . . ?
C8 N7 C6 117.89(17) . . ?
N7 C8 C9 122.91(19) . . ?
N7 C8 N12 115.46(18) . . ?
C9 C8 N12 121.55(18) . . ?
C10 C9 C8 118.3(2) . . ?
C9 C10 C11 119.6(2) . . ?
C6 C11 C10 118.2(2) . . ?
C12 N12 C8 118.97(17) . . ?
C12 N12 Cu2 122.28(14) . . ?
C8 N12 Cu2 118.75(13) . . ?
N12 C12 C13 123.70(19) . . ?
N12 C12 C15 120.32(19) . . ?
C13 C12 C15 115.91(19) . . ?
C14 C13 C12 130.0(2) . . ?
N14 C14 C13 123.93(19) . . ?
N14 C14 C16 120.04(19) . . ?
C13 C14 C16 116.01(19) . . ?
C14 N14 C29 118.33(18) . . ?
C14 N14 Cu2 122.13(14) . . ?
C29 N14 Cu2 119.54(13) . . ?
C22 C17 C18 120.4(2) . . ?
C22 C17 N1 118.9(2) . . ?
C18 C17 N1 120.6(2) . . ?
C19 C18 C17 118.4(2) . . ?
C19 C18 C23 121.1(2) . . ?
C17 C18 C23 120.5(2) . . ?
C20 C19 C18 121.1(2) . . ?
C21 C20 C19 120.0(2) . . ?
C20 C21 C22 121.4(2) . . ?
C21 C22 C17 118.6(2) . . ?
C21 C22 C26 120.2(2) . . ?
C17 C22 C26 121.2(2) . . ?
C18 C23 C24 110.97(19) . . ?
C18 C23 C25 112.7(2) . . ?
C24 C23 C25 109.9(2) . . ?
C27 C26 C28 109.9(2) . . ?
C27 C26 C22 112.6(2) . . ?
C28 C26 C22 111.5(2) . . ?
C30 C29 C34 120.8(2) . . ?
C30 C29 N14 119.5(2) . . ?
C34 C29 N14 119.7(2) . . ?
C31 C30 C29 118.4(2) . . ?
C31 C30 C35 120.1(3) . . ?
C29 C30 C35 121.5(3) . . ?
C31 C30 C35' 118.8(12) . . ?
C29 C30 C35' 121.0(12) . . ?
C32 C31 C30 121.3(2) . . ?
C31 C32 C33 120.1(2) . . ?
C32 C33 C34 121.4(2) . . ?
C33 C34 C29 118.1(2) . . ?
C33 C34 C38 120.2(2) . . ?
C29 C34 C38 121.6(2) . . ?
C30 C35 C37 114.3(3) . . ?
C30 C35 C36 110.9(4) . . ?
C37 C35 C36 110.0(3) . . ?
C37' C35' C30 103(2) . . ?
C37' C35' C36' 109.7(16) . . ?
C30 C35' C36' 117(2) . . ?
C39 C38 C34 110.5(2) . . ?
C39 C38 C40 109.7(2) . . ?
C34 C38 C40 113.6(2) . . ?
C42 C41 C46 118.8(2) . . ?
C42 C41 P1 123.3(2) . . ?
C46 C41 P1 117.84(18) . . ?
C41 C42 C43 120.3(3) . . ?
C44 C43 C42 120.2(3) . . ?
C45 C44 C43 119.9(3) . . ?
C44 C45 C46 120.3(3) . . ?
C45 C46 C41 120.5(2) . . ?
C48 C47 C52 118.8(2) . . ?
C48 C47 P1 117.27(17) . . ?
C52 C47 P1 123.72(18) . . ?
C49 C48 C47 120.6(2) . . ?
C50 C49 C48 119.9(3) . . ?
C51 C50 C49 120.2(2) . . ?
C50 C51 C52 120.0(2) . . ?
C51 C52 C47 120.4(2) . . ?
C54 C53 C58 119.1(2) . . ?
C54 C53 P1 118.70(17) . . ?
C58 C53 P1 122.21(19) . . ?
C53 C54 C55 120.5(3) . . ?
C56 C55 C54 119.6(3) . . ?
C57 C56 C55 120.7(2) . . ?
C56 C57 C58 120.0(3) . . ?
C57 C58 C53 120.1(3) . . ?
C60 C59 C64 118.8(2) . . ?
C60 C59 P2 119.22(17) . . ?
C64 C59 P2 121.97(17) . . ?
C61 C60 C59 120.4(2) . . ?
C62 C61 C60 120.3(2) . . ?
C61 C62 C63 119.9(2) . . ?
C64 C63 C62 119.9(2) . . ?
C63 C64 C59 120.7(2) . . ?
C66 C65 C70 119.0(2) . . ?
C66 C65 P2 116.85(17) . . ?
C70 C65 P2 124.12(19) . . ?
C67 C66 C65 119.9(2) . . ?
C66 C67 C68 120.4(3) . . ?
C69 C68 C67 119.9(3) . . ?
C68 C69 C70 120.5(3) . . ?
C69 C70 C65 120.3(3) . . ?
C76 C71 C72 118.6(2) . . ?
C76 C71 P2 123.63(18) . . ?
C72 C71 P2 117.66(18) . . ?
C73 C72 C71 120.7(2) . . ?
C74 C73 C72 120.1(2) . . ?
C73 C74 C75 119.6(2) . . ?
C74 C75 C76 120.5(3) . . ?
C75 C76 C71 120.4(2) . . ?
C84 O80 C81 104.5(5) . . ?
C82 C81 O80 105.4(5) . . ?
C81 C82 C83 108.9(5) . . ?
C82 C83 C84 107.9(5) . . ?
O80 C84 C83 110.2(6) . . ?
C81' O80' C84' 94.9(11) . . ?
C82' C81' O80' 103.9(9) . . ?
C83' C82' C81' 105.7(8) . . ?
C82' C83' C84' 106.8(8) . . ?
C83' C84' O80' 102.8(10) . . ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_3-Cu2_L1_2
_database_code_depnum_ccdc_archive 'CCDC 1511422'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H86 Cu2 N4 O P2, 1.5(C4 H10 O)'
_chemical_formula_sum            'C88 H101 Cu2 N4 O2.50 P2'
_chemical_formula_weight         1443.74

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   12.6567(3)
_cell_length_b                   13.8730(4)
_cell_length_c                   24.4443(6)
_cell_angle_alpha                90.544(2)
_cell_angle_beta                 104.629(2)
_cell_angle_gamma                105.500(2)
_cell_volume                     3988.23(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8173
_cell_measurement_theta_min      2.6020
_cell_measurement_theta_max      27.7830

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET) 
(compiled Mar 28 2014,12:25:20) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            28182
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.592
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             15979
_reflns_number_gt                11875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_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)+(0.0538P)²+1.9603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15979
_refine_ls_number_parameters     961
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45160(3) 0.60993(2) 0.13483(2) 0.02725(9) Uani 1 1 d . . . . .
Cu2 Cu 0.71647(3) 0.32463(2) 0.39103(2) 0.02674(9) Uani 1 1 d . . . . .
P1 P 0.27754(6) 0.57201(5) 0.08438(3) 0.02769(16) Uani 1 1 d . . . . .
P2 P 0.63923(6) 0.19680(5) 0.43239(3) 0.02728(15) Uani 1 1 d . . . . .
N1 N 0.57638(18) 0.73245(17) 0.15613(9) 0.0318(5) Uani 1 1 d . . . . .
C1 C 0.6827(2) 0.7316(2) 0.18061(12) 0.0361(7) Uani 1 1 d . . . . .
C2 C 0.7154(2) 0.6442(2) 0.19262(12) 0.0367(7) Uani 1 1 d . . . . .
H2A H 0.7951 0.6537 0.2060 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6493(2) 0.5448(2) 0.18802(11) 0.0315(6) Uani 1 1 d . . . . .
N3 N 0.53678(18) 0.51670(16) 0.16745(9) 0.0288(5) Uani 1 1 d . . . . .
C4 C 0.7742(2) 0.8311(2) 0.19683(15) 0.0517(9) Uani 1 1 d . . . . .
H4A H 0.7780 0.8675 0.1629 0.078 Uiso 1 1 calc R U . . .
H4B H 0.8479 0.8187 0.2136 0.078 Uiso 1 1 calc R U . . .
H4C H 0.7560 0.8713 0.2244 0.078 Uiso 1 1 calc R U . . .
C5 C 0.7104(2) 0.4663(2) 0.20645(13) 0.0440(8) Uani 1 1 d . . . . .
H5A H 0.7925 0.4982 0.2188 0.066 Uiso 1 1 calc R U . . .
H5B H 0.6936 0.4163 0.1746 0.066 Uiso 1 1 calc R U . . .
H5C H 0.6849 0.4333 0.2379 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4766(2) 0.4156(2) 0.17080(11) 0.0300(6) Uani 1 1 d . . . . .
C7 C 0.4579(2) 0.3809(2) 0.22244(12) 0.0324(6) Uani 1 1 d . . . . .
C8 C 0.3988(3) 0.2833(2) 0.22503(14) 0.0455(8) Uani 1 1 d . . . . .
H8A H 0.3891 0.2603 0.2604 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3533(3) 0.2186(2) 0.17662(15) 0.0557(9) Uani 1 1 d . . . . .
H9A H 0.3121 0.1511 0.1786 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3678(3) 0.2517(3) 0.12553(15) 0.0565(9) Uani 1 1 d . . . . .
H10A H 0.3354 0.2076 0.0920 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4294(3) 0.3492(2) 0.12299(13) 0.0422(7) Uani 1 1 d . . . . .
H11A H 0.4396 0.3712 0.0875 0.051 Uiso 1 1 calc R U . . .
O12 O 0.50753(16) 0.45020(15) 0.26949(8) 0.0400(5) Uani 1 1 d . . . . .
C13 C 0.4688(2) 0.4342(2) 0.31798(11) 0.0321(6) Uani 1 1 d . . . . .
C14 C 0.5497(2) 0.43910(19) 0.36922(11) 0.0272(6) Uani 1 1 d . . . . .
C15 C 0.5125(2) 0.4291(2) 0.41858(11) 0.0328(6) Uani 1 1 d . . . . .
H15A H 0.5662 0.4335 0.4542 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3990(3) 0.4129(2) 0.41642(13) 0.0408(7) Uani 1 1 d . . . . .
H16A H 0.3751 0.4053 0.4504 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3201(3) 0.4077(2) 0.36503(14) 0.0438(8) Uani 1 1 d . . . . .
H17A H 0.2418 0.3955 0.3635 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3555(2) 0.4203(2) 0.31594(13) 0.0416(7) Uani 1 1 d . . . . .
H18A H 0.3020 0.4193 0.2807 0.050 Uiso 1 1 calc R U . . .
N19 N 0.66415(17) 0.44428(16) 0.37170(9) 0.0264(5) Uani 1 1 d . . . . .
C19 C 0.7301(2) 0.5272(2) 0.35792(11) 0.0295(6) Uani 1 1 d . . . . .
C20 C 0.8389(2) 0.5343(2) 0.35165(11) 0.0312(6) Uani 1 1 d . . . . .
H20A H 0.8805 0.5992 0.3454 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8953(2) 0.4600(2) 0.35316(11) 0.0291(6) Uani 1 1 d . . . . .
N21 N 0.85692(17) 0.36746(16) 0.36680(9) 0.0276(5) Uani 1 1 d . . . . .
C22 C 0.6900(3) 0.6202(2) 0.34898(13) 0.0404(7) Uani 1 1 d . . . . .
H22A H 0.6383 0.6139 0.3110 0.061 Uiso 1 1 calc R U . . .
H22B H 0.7556 0.6790 0.3527 0.061 Uiso 1 1 calc R U . . .
H22C H 0.6500 0.6283 0.3775 0.061 Uiso 1 1 calc R U . . .
C23 C 1.0076(2) 0.4905(2) 0.33741(14) 0.0424(7) Uani 1 1 d . . . . .
H23A H 1.0205 0.5589 0.3254 0.064 Uiso 1 1 calc R U . . .
H23B H 1.0052 0.4443 0.3063 0.064 Uiso 1 1 calc R U . . .
H23C H 1.0695 0.4881 0.3704 0.064 Uiso 1 1 calc R U . . .
C24 C 0.5500(2) 0.8264(2) 0.15042(12) 0.0344(6) Uani 1 1 d . . . . .
C25 C 0.5149(3) 0.8647(2) 0.19358(13) 0.0464(8) Uani 1 1 d . . . . .
C26 C 0.4832(3) 0.9530(3) 0.18606(16) 0.0595(10) Uani 1 1 d . . . . .
H26A H 0.4576 0.9794 0.2147 0.071 Uiso 1 1 calc R U . . .
C27 C 0.4882(3) 1.0037(3) 0.13770(17) 0.0628(10) Uani 1 1 d . . . . .
H27A H 0.4665 1.0643 0.1334 0.075 Uiso 1 1 calc R U . . .
C28 C 0.5247(3) 0.9655(2) 0.09605(15) 0.0515(9) Uani 1 1 d . . . . .
H28A H 0.5285 1.0006 0.0631 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5560(2) 0.8770(2) 0.10098(13) 0.0387(7) Uani 1 1 d . . . . .
C30 C 0.5098(3) 0.8107(3) 0.24716(13) 0.0609(10) Uani 1 1 d . . . . .
H30A H 0.5427 0.7535 0.2442 0.073 Uiso 1 1 calc R U . . .
C31 C 0.5843(3) 0.8741(3) 0.30006(15) 0.0755(12) Uani 1 1 d . . . . .
H31A H 0.6625 0.8972 0.2967 0.113 Uiso 1 1 calc R U . . .
H31B H 0.5825 0.8342 0.3329 0.113 Uiso 1 1 calc R U . . .
H31C H 0.5565 0.9322 0.3051 0.113 Uiso 1 1 calc R U . . .
C32 C 0.3897(4) 0.7640(4) 0.24900(18) 0.0931(16) Uani 1 1 d . . . . .
H32A H 0.3506 0.8163 0.2483 0.140 Uiso 1 1 calc R U . . .
H32B H 0.3895 0.7297 0.2839 0.140 Uiso 1 1 calc R U . . .
H32C H 0.3504 0.7153 0.2160 0.140 Uiso 1 1 calc R U . . .
C33 C 0.5940(3) 0.8356(2) 0.05447(13) 0.0453(8) Uani 1 1 d . . . . .
H33A H 0.6276 0.7805 0.0696 0.054 Uiso 1 1 calc R U . . .
C34 C 0.4934(3) 0.7902(3) 0.00328(15) 0.0616(10) Uani 1 1 d . . . . .
H34A H 0.4376 0.7366 0.0150 0.092 Uiso 1 1 calc R U . . .
H34B H 0.5202 0.7625 -0.0260 0.092 Uiso 1 1 calc R U . . .
H34C H 0.4579 0.8424 -0.0120 0.092 Uiso 1 1 calc R U . . .
C35 C 0.6851(3) 0.9138(3) 0.03553(17) 0.0709(12) Uani 1 1 d . . . . .
H35A H 0.6521 0.9652 0.0168 0.106 Uiso 1 1 calc R U . . .
H35B H 0.7137 0.8812 0.0089 0.106 Uiso 1 1 calc R U . . .
H35C H 0.7478 0.9453 0.0687 0.106 Uiso 1 1 calc R U . . .
C36 C 0.9215(2) 0.2979(2) 0.36460(11) 0.0294(6) Uani 1 1 d . . . . .
C37 C 0.8958(2) 0.2346(2) 0.31522(12) 0.0361(7) Uani 1 1 d . . . . .
C38 C 0.9580(3) 0.1657(2) 0.31506(14) 0.0481(8) Uani 1 1 d . . . . .
H38A H 0.9406 0.1211 0.2823 0.058 Uiso 1 1 calc R U . . .
C39 C 1.0444(3) 0.1608(3) 0.36162(15) 0.0496(8) Uani 1 1 d . . . . .
H39A H 1.0867 0.1140 0.3605 0.060 Uiso 1 1 calc R U . . .
C40 C 1.0688(3) 0.2232(2) 0.40914(14) 0.0447(8) Uani 1 1 d . . . . .
H40A H 1.1290 0.2197 0.4407 0.054 Uiso 1 1 calc R U . . .
C41 C 1.0079(2) 0.2919(2) 0.41262(12) 0.0341(6) Uani 1 1 d . . . . .
C42 C 0.8017(3) 0.2412(2) 0.26317(12) 0.0443(8) Uani 1 1 d . . . . .
H42A H 0.8043 0.3136 0.2606 0.053 Uiso 1 1 calc R U . . .
C43 C 0.6838(3) 0.1853(3) 0.26897(15) 0.0595(10) Uani 1 1 d . . . . .
H43A H 0.6778 0.1136 0.2709 0.089 Uiso 1 1 calc R U . . .
H43B H 0.6257 0.1948 0.2361 0.089 Uiso 1 1 calc R U . . .
H43C H 0.6723 0.2118 0.3037 0.089 Uiso 1 1 calc R U . . .
C44 C 0.8149(4) 0.2029(3) 0.20709(14) 0.0682(11) Uani 1 1 d . . . . .
H44A H 0.8922 0.2340 0.2041 0.102 Uiso 1 1 calc R U . . .
H44B H 0.7600 0.2202 0.1754 0.102 Uiso 1 1 calc R U . . .
H44C H 0.8008 0.1298 0.2058 0.102 Uiso 1 1 calc R U . . .
C45 C 1.0335(3) 0.3575(3) 0.46703(13) 0.0461(8) Uani 1 1 d . . . . .
H45A H 0.9844 0.4042 0.4599 0.055 Uiso 1 1 calc R U . . .
C46 C 1.1561(4) 0.4203(3) 0.48727(16) 0.0804(14) Uani 1 1 d . . . . .
H46A H 1.2050 0.3764 0.5003 0.121 Uiso 1 1 calc R U . . .
H46B H 1.1641 0.4685 0.5186 0.121 Uiso 1 1 calc R U . . .
H46C H 1.1786 0.4565 0.4560 0.121 Uiso 1 1 calc R U . . .
C47 C 1.0044(4) 0.2941(3) 0.51458(16) 0.0830(15) Uani 1 1 d . . . . .
H47A H 0.9267 0.2501 0.5014 0.125 Uiso 1 1 calc R U . . .
H47B H 1.0103 0.3383 0.5474 0.125 Uiso 1 1 calc R U . . .
H47C H 1.0576 0.2533 0.5255 0.125 Uiso 1 1 calc R U . . .
C48 C 0.2289(2) 0.6687(2) 0.04344(11) 0.0298(6) Uani 1 1 d . . . . .
C49 C 0.2587(2) 0.7647(2) 0.06962(13) 0.0391(7) Uani 1 1 d . . . . .
H49A H 0.3018 0.7783 0.1081 0.047 Uiso 1 1 calc R U . . .
C50 C 0.2257(3) 0.8412(2) 0.03980(15) 0.0489(8) Uani 1 1 d . . . . .
H50A H 0.2453 0.9066 0.0582 0.059 Uiso 1 1 calc R U . . .
C51 C 0.1647(3) 0.8226(3) -0.01640(15) 0.0508(9) Uani 1 1 d . . . . .
H51A H 0.1427 0.8751 -0.0368 0.061 Uiso 1 1 calc R U . . .
C52 C 0.1359(3) 0.7280(2) -0.04281(14) 0.0477(8) Uani 1 1 d . . . . .
H52A H 0.0946 0.7153 -0.0816 0.057 Uiso 1 1 calc R U . . .
C53 C 0.1670(2) 0.6508(2) -0.01301(12) 0.0386(7) Uani 1 1 d . . . . .
H53A H 0.1457 0.5852 -0.0314 0.046 Uiso 1 1 calc R U . . .
C54 C 0.2471(2) 0.4705(2) 0.02953(11) 0.0294(6) Uani 1 1 d . . . . .
C55 C 0.3233(2) 0.4771(2) -0.00344(12) 0.0370(7) Uani 1 1 d . . . . .
H55A H 0.3901 0.5319 0.0042 0.044 Uiso 1 1 calc R U . . .
C56 C 0.3036(3) 0.4052(3) -0.04706(13) 0.0463(8) Uani 1 1 d . . . . .
H56A H 0.3562 0.4109 -0.0694 0.056 Uiso 1 1 calc R U . . .
C57 C 0.2071(3) 0.3249(2) -0.05812(14) 0.0493(8) Uani 1 1 d . . . . .
H57A H 0.1931 0.2753 -0.0881 0.059 Uiso 1 1 calc R U . . .
C58 C 0.1316(3) 0.3169(2) -0.02575(14) 0.0454(8) Uani 1 1 d . . . . .
H58A H 0.0657 0.2613 -0.0332 0.054 Uiso 1 1 calc R U . . .
C59 C 0.1505(2) 0.3894(2) 0.01785(12) 0.0368(7) Uani 1 1 d . . . . .
H59A H 0.0972 0.3834 0.0398 0.044 Uiso 1 1 calc R U . . .
C60 C 0.1681(2) 0.5263(2) 0.12210(11) 0.0345(6) Uani 1 1 d . . . . .
C61 C 0.0692(2) 0.5553(2) 0.11167(12) 0.0375(7) Uani 1 1 d . . . . .
H61A H 0.0565 0.6014 0.0839 0.045 Uiso 1 1 calc R U . . .
C62 C -0.0115(3) 0.5186(2) 0.14079(14) 0.0443(8) Uani 1 1 d . . . . .
H62A H -0.0778 0.5414 0.1340 0.053 Uiso 1 1 calc R U . . .
C63 C 0.0039(3) 0.4494(3) 0.17949(14) 0.0587(10) Uani 1 1 d . . . . .
H63A H -0.0515 0.4245 0.1997 0.070 Uiso 1 1 calc R U . . .
C64 C 0.1006(3) 0.4156(3) 0.18924(16) 0.0708(12) Uani 1 1 d . . . . .
H64A H 0.1106 0.3661 0.2151 0.085 Uiso 1 1 calc R U . . .
C65 C 0.1828(3) 0.4554(3) 0.16051(15) 0.0602(10) Uani 1 1 d . . . . .
H65A H 0.2496 0.4334 0.1674 0.072 Uiso 1 1 calc R U . . .
C66 C 0.5014(2) 0.1174(2) 0.39102(11) 0.0302(6) Uani 1 1 d . . . . .
C67 C 0.4239(2) 0.1638(2) 0.36040(13) 0.0431(8) Uani 1 1 d . . . . .
H67A H 0.4440 0.2350 0.3608 0.052 Uiso 1 1 calc R U . . .
C68 C 0.3172(3) 0.1075(3) 0.32916(14) 0.0526(9) Uani 1 1 d . . . . .
H68A H 0.2641 0.1401 0.3087 0.063 Uiso 1 1 calc R U . . .
C69 C 0.2878(3) 0.0044(3) 0.32765(13) 0.0502(9) Uani 1 1 d . . . . .
H69A H 0.2154 -0.0343 0.3056 0.060 Uiso 1 1 calc R U . . .
C70 C 0.3643(3) -0.0421(2) 0.35839(14) 0.0484(8) Uani 1 1 d . . . . .
H70A H 0.3438 -0.1133 0.3578 0.058 Uiso 1 1 calc R U . . .
C71 C 0.4704(2) 0.0133(2) 0.39010(13) 0.0385(7) Uani 1 1 d . . . . .
H71A H 0.5223 -0.0197 0.4113 0.046 Uiso 1 1 calc R U . . .
C72 C 0.7194(2) 0.10618(19) 0.45600(11) 0.0296(6) Uani 1 1 d . . . . .
C73 C 0.7780(2) 0.0786(2) 0.42071(13) 0.0403(7) Uani 1 1 d . . . . .
H73A H 0.7767 0.1078 0.3856 0.048 Uiso 1 1 calc R U . . .
C74 C 0.8385(3) 0.0089(3) 0.43582(16) 0.0518(9) Uani 1 1 d . . . . .
H74A H 0.8781 -0.0098 0.4111 0.062 Uiso 1 1 calc R U . . .
C75 C 0.8410(3) -0.0330(2) 0.48686(15) 0.0508(8) Uani 1 1 d . . . . .
H75A H 0.8830 -0.0804 0.4975 0.061 Uiso 1 1 calc R U . . .
C76 C 0.7832(3) -0.0067(2) 0.52209(14) 0.0476(8) Uani 1 1 d . . . . .
H76A H 0.7852 -0.0360 0.5572 0.057 Uiso 1 1 calc R U . . .
C77 C 0.7219(2) 0.0622(2) 0.50714(12) 0.0377(7) Uani 1 1 d . . . . .
H77A H 0.6813 0.0795 0.5317 0.045 Uiso 1 1 calc R U . . .
C78 C 0.6077(2) 0.2361(2) 0.49674(11) 0.0299(6) Uani 1 1 d . . . . .
C79 C 0.5009(2) 0.2047(2) 0.50668(12) 0.0391(7) Uani 1 1 d . . . . .
H79A H 0.4417 0.1559 0.4807 0.047 Uiso 1 1 calc R U . . .
C80 C 0.4796(3) 0.2434(2) 0.55362(13) 0.0474(8) Uani 1 1 d . . . . .
H80A H 0.4058 0.2218 0.5595 0.057 Uiso 1 1 calc R U . . .
C81 C 0.5648(3) 0.3129(2) 0.59185(13) 0.0470(8) Uani 1 1 d . . . . .
H81A H 0.5498 0.3400 0.6240 0.056 Uiso 1 1 calc R U . . .
C82 C 0.6720(3) 0.3433(2) 0.58354(14) 0.0496(8) Uani 1 1 d . . . . .
H82A H 0.7314 0.3901 0.6105 0.060 Uiso 1 1 calc R U . . .
C83 C 0.6935(3) 0.3061(2) 0.53641(12) 0.0405(7) Uani 1 1 d . . . . .
H83A H 0.7674 0.3283 0.5307 0.049 Uiso 1 1 calc R U . . .
O90 O 0.0490(3) 0.8309(3) 0.26425(19) 0.0564(12) Uani 0.661(3) 1 d D U P A 1
C91 C 0.0245(7) 0.7898(5) 0.3130(3) 0.085(3) Uani 0.661(3) 1 d D U P A 1
H91A H 0.0934 0.7761 0.3374 0.103 Uiso 0.661(3) 1 calc R U P A 1
H91B H -0.0353 0.7251 0.3021 0.103 Uiso 0.661(3) 1 calc R U P A 1
C92 C -0.0161(6) 0.8600(5) 0.3471(3) 0.0753(19) Uani 0.661(3) 1 d D U P A 1
H92A H -0.0324 0.8283 0.3808 0.113 Uiso 0.661(3) 1 calc R U P A 1
H92B H 0.0434 0.9237 0.3587 0.113 Uiso 0.661(3) 1 calc R U P A 1
H92C H -0.0853 0.8726 0.3234 0.113 Uiso 0.661(3) 1 calc R U P A 1
C93 C 0.0820(6) 0.7594(5) 0.2330(4) 0.108(3) Uani 0.661(3) 1 d D U P A 1
H93A H 0.0205 0.6958 0.2217 0.130 Uiso 0.661(3) 1 calc R U P A 1
H93B H 0.1519 0.7448 0.2556 0.130 Uiso 0.661(3) 1 calc R U P A 1
C94 C 0.1025(8) 0.8141(7) 0.1820(4) 0.109(3) Uani 0.661(3) 1 d D U P A 1
H94A H 0.1257 0.7721 0.1574 0.163 Uiso 0.661(3) 1 calc R U P A 1
H94B H 0.0324 0.8286 0.1609 0.163 Uiso 0.661(3) 1 calc R U P A 1
H94C H 0.1627 0.8772 0.1945 0.163 Uiso 0.661(3) 1 calc R U P A 1
O90' O 0.079(2) 0.8115(16) 0.2510(8) 0.105(5) Uiso 0.198(3) 1 d D U P B 2
C91' C 0.083(3) 0.7403(18) 0.2899(9) 0.121(10) Uiso 0.198(3) 1 d D U P B 2
H91C H 0.1593 0.7286 0.3008 0.145 Uiso 0.198(3) 1 calc R U P B 2
H91D H 0.0254 0.6759 0.2745 0.145 Uiso 0.198(3) 1 calc R U P B 2
C92' C 0.058(2) 0.786(2) 0.3405(9) 0.076(6) Uiso 0.198(3) 1 d D U P B 2
H92D H 0.0590 0.7402 0.3707 0.114 Uiso 0.198(3) 1 calc R U P B 2
H92E H 0.1154 0.8502 0.3547 0.114 Uiso 0.198(3) 1 calc R U P B 2
H92F H -0.0175 0.7979 0.3286 0.114 Uiso 0.198(3) 1 calc R U P B 2
C93' C 0.074(3) 0.7829(15) 0.1966(8) 0.068(6) Uiso 0.198(3) 1 d D U P B 2
H93C H 0.0016 0.7318 0.1790 0.082 Uiso 0.198(3) 1 calc R U P B 2
H93D H 0.1377 0.7542 0.1960 0.082 Uiso 0.198(3) 1 calc R U P B 2
C94' C 0.084(2) 0.8775(17) 0.1645(9) 0.083(6) Uiso 0.198(3) 1 d D U P B 2
H94D H 0.0807 0.8607 0.1250 0.124 Uiso 0.198(3) 1 calc R U P B 2
H94E H 0.0204 0.9051 0.1655 0.124 Uiso 0.198(3) 1 calc R U P B 2
H94F H 0.1559 0.9274 0.1824 0.124 Uiso 0.198(3) 1 calc R U P B 2
O90" O 0.023(3) 0.866(2) 0.2558(9) 0.116(8) Uiso 0.141(3) 1 d D U P C 3
C91" C 0.040(4) 0.790(2) 0.2917(11) 0.063(6) Uiso 0.141(3) 1 d D U P C 3
H91E H 0.1152 0.7786 0.2933 0.076 Uiso 0.141(3) 1 calc R U P C 3
H91F H -0.0194 0.7262 0.2769 0.076 Uiso 0.141(3) 1 calc R U P C 3
C92" C 0.037(3) 0.822(3) 0.3502(9) 0.062(6) Uiso 0.141(3) 1 d D U P C 3
H92G H 0.0489 0.7696 0.3757 0.093 Uiso 0.141(3) 1 calc R U P C 3
H92H H 0.0965 0.8846 0.3645 0.093 Uiso 0.141(3) 1 calc R U P C 3
H92I H -0.0377 0.8324 0.3482 0.093 Uiso 0.141(3) 1 calc R U P C 3
C93" C 0.0699(19) 0.8707(15) 0.2109(8) 0.046(5) Uiso 0.141(3) 1 d D U P C 3
H93E H 0.0369 0.8038 0.1896 0.055 Uiso 0.141(3) 1 calc R U P C 3
H93F H 0.1515 0.8769 0.2275 0.055 Uiso 0.141(3) 1 calc R U P C 3
C94" C 0.065(2) 0.9442(17) 0.1681(8) 0.050(6) Uiso 0.141(3) 1 d D U P C 3
H94G H 0.1056 0.9314 0.1406 0.076 Uiso 0.141(3) 1 calc R U P C 3
H94H H -0.0140 0.9383 0.1485 0.076 Uiso 0.141(3) 1 calc R U P C 3
H94I H 0.1018 1.0121 0.1868 0.076 Uiso 0.141(3) 1 calc R U P C 3
O100 O -0.0109(7) 0.0097(6) 0.0631(4) 0.070(3) Uiso 0.336(8) 1 d D U P D -1
C101 C 0.0669(11) 0.0710(10) 0.1095(4) 0.083(4) Uiso 0.336(8) 1 d D U P D -1
H10B H 0.0859 0.1410 0.0989 0.100 Uiso 0.336(8) 1 calc R U P D -1
H10C H 0.1378 0.0499 0.1185 0.100 Uiso 0.336(8) 1 calc R U P D -1
C102 C 0.0247(14) 0.0685(13) 0.1620(6) 0.095(5) Uiso 0.336(8) 1 d D U P D -1
H10J H 0.0833 0.1130 0.1927 0.143 Uiso 0.336(8) 1 calc R U P D -1
H10K H -0.0444 0.0911 0.1539 0.143 Uiso 0.336(8) 1 calc R U P D -1
H10L H 0.0075 -0.0002 0.1735 0.143 Uiso 0.336(8) 1 calc R U P D -1
C103 C 0.0262(12) 0.0148(11) 0.0150(5) 0.062(4) Uiso 0.336(8) 1 d D U P D -1
H10D H 0.0962 -0.0076 0.0224 0.074 Uiso 0.336(8) 1 calc R U P D -1
H10E H 0.0456 0.0854 0.0055 0.074 Uiso 0.336(8) 1 calc R U P D -1
C104 C -0.0615(13) -0.0490(12) -0.0346(6) 0.076(4) Uiso 0.336(8) 1 d D . P D -1
H10M H -0.0315 -0.0431 -0.0680 0.113 Uiso 0.336(8) 1 calc R U P D -1
H10N H -0.0799 -0.1192 -0.0256 0.113 Uiso 0.336(8) 1 calc R U P D -1
H10O H -0.1304 -0.0262 -0.0424 0.113 Uiso 0.336(8) 1 calc R U P D -1
O105 O 0.0021(19) 0.0299(17) 0.0924(9) 0.103(7) Uiso 0.164(8) 1 d D U P D -2
C106 C 0.037(4) 0.1028(17) 0.1389(11) 0.137(13) Uiso 0.164(8) 1 d D U P D -2
H10F H -0.0173 0.1434 0.1350 0.165 Uiso 0.164(8) 1 calc R U P D -2
H10G H 0.1130 0.1483 0.1401 0.165 Uiso 0.164(8) 1 calc R U P D -2
C107 C 0.043(2) 0.051(2) 0.1916(10) 0.075(8) Uiso 0.164(8) 1 d D U P D -2
H10P H 0.0669 0.1006 0.2243 0.113 Uiso 0.164(8) 1 calc R U P D -2
H10Q H -0.0328 0.0064 0.1902 0.113 Uiso 0.164(8) 1 calc R U P D -2
H10R H 0.0971 0.0112 0.1953 0.113 Uiso 0.164(8) 1 calc R U P D -2
C108 C 0.070(3) 0.063(4) 0.0555(15) 0.15(2) Uiso 0.164(8) 1 d D . P D -2
H10H H 0.1426 0.0451 0.0693 0.180 Uiso 0.164(8) 1 calc R U P D -2
H10I H 0.0880 0.1366 0.0558 0.180 Uiso 0.164(8) 1 calc R U P D -2
C109 C 0.014(4) 0.017(3) -0.0044(13) 0.085(10) Uiso 0.164(8) 1 d D U P D -2
H10S H 0.0647 0.0425 -0.0285 0.127 Uiso 0.164(8) 1 calc R U P D -2
H10T H -0.0027 -0.0560 -0.0051 0.127 Uiso 0.164(8) 1 calc R U P D -2
H10U H -0.0572 0.0356 -0.0186 0.127 Uiso 0.164(8) 1 calc R U P D -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 N1 1.946(2) . ?
Cu1 N3 1.950(2) . ?
Cu1 P1 2.1556(7) . ?
Cu2 N21 1.959(2) . ?
Cu2 N19 1.965(2) . ?
Cu2 P2 2.1747(7) . ?
P1 C48 1.826(3) . ?
P1 C54 1.828(3) . ?
P1 C60 1.832(3) . ?
P2 C66 1.827(3) . ?
P2 C72 1.828(3) . ?
P2 C78 1.830(3) . ?
N1 C1 1.331(3) . ?
N1 C24 1.429(4) . ?
C1 C2 1.394(4) . ?
C1 C4 1.519(4) . ?
C2 C3 1.395(4) . ?
C3 N3 1.330(3) . ?
C3 C5 1.507(4) . ?
N3 C6 1.420(3) . ?
C6 C11 1.380(4) . ?
C6 C7 1.408(4) . ?
C7 C8 1.371(4) . ?
C7 O12 1.390(3) . ?
C8 C9 1.378(5) . ?
C9 C10 1.373(5) . ?
C10 C11 1.380(4) . ?
O12 C13 1.391(3) . ?
C13 C18 1.382(4) . ?
C13 C14 1.391(4) . ?
C14 C15 1.397(4) . ?
C14 N19 1.417(3) . ?
C15 C16 1.380(4) . ?
C16 C17 1.381(4) . ?
C17 C18 1.381(4) . ?
N19 C19 1.330(3) . ?
C19 C20 1.401(4) . ?
C19 C22 1.507(4) . ?
C20 C21 1.398(4) . ?
C21 N21 1.323(3) . ?
C21 C23 1.518(4) . ?
N21 C36 1.430(3) . ?
C24 C25 1.395(4) . ?
C24 C29 1.411(4) . ?
C25 C26 1.387(5) . ?
C25 C30 1.522(5) . ?
C26 C27 1.388(5) . ?
C27 C28 1.374(5) . ?
C28 C29 1.386(4) . ?
C29 C33 1.505(4) . ?
C30 C32 1.497(5) . ?
C30 C31 1.501(5) . ?
C33 C35 1.527(4) . ?
C33 C34 1.528(5) . ?
C36 C37 1.401(4) . ?
C36 C41 1.408(4) . ?
C37 C38 1.391(4) . ?
C37 C42 1.530(4) . ?
C38 C39 1.381(5) . ?
C39 C40 1.360(5) . ?
C40 C41 1.391(4) . ?
C41 C45 1.517(4) . ?
C42 C44 1.529(4) . ?
C42 C43 1.530(5) . ?
C45 C46 1.514(5) . ?
C45 C47 1.523(5) . ?
C48 C49 1.386(4) . ?
C48 C53 1.387(4) . ?
C49 C50 1.388(4) . ?
C50 C51 1.379(5) . ?
C51 C52 1.372(5) . ?
C52 C53 1.389(4) . ?
C54 C59 1.388(4) . ?
C54 C55 1.391(4) . ?
C55 C56 1.381(4) . ?
C56 C57 1.380(4) . ?
C57 C58 1.371(4) . ?
C58 C59 1.387(4) . ?
C60 C61 1.379(4) . ?
C60 C65 1.383(4) . ?
C61 C62 1.381(4) . ?
C62 C63 1.371(5) . ?
C63 C64 1.392(5) . ?
C64 C65 1.397(4) . ?
C66 C67 1.384(4) . ?
C66 C71 1.389(4) . ?
C67 C68 1.387(4) . ?
C68 C69 1.375(5) . ?
C69 C70 1.376(5) . ?
C70 C71 1.381(4) . ?
C72 C73 1.381(4) . ?
C72 C77 1.393(4) . ?
C73 C74 1.385(4) . ?
C74 C75 1.379(5) . ?
C75 C76 1.366(5) . ?
C76 C77 1.382(4) . ?
C78 C79 1.388(4) . ?
C78 C83 1.396(4) . ?
C79 C80 1.378(4) . ?
C80 C81 1.373(4) . ?
C81 C82 1.377(4) . ?
C82 C83 1.374(4) . ?
O90 C91 1.396(6) . ?
O90 C93 1.453(6) . ?
C91 C92 1.541(7) . ?
C93 C94 1.509(8) . ?
O90' C93' 1.366(10) . ?
O90' C91' 1.379(10) . ?
C91' C92' 1.529(10) . ?
C93' C94' 1.528(10) . ?
O90" C93" 1.369(10) . ?
O90" C91" 1.407(10) . ?
C91" C92" 1.510(10) . ?
C93" C94" 1.470(10) . ?
O100 C103 1.367(9) . ?
O100 C101 1.398(9) . ?
C101 C102 1.506(9) . ?
C103 C104 1.504(9) . ?
O105 C108 1.397(10) . ?
O105 C106 1.412(10) . ?
C106 C107 1.477(10) . ?
C108 C109 1.504(10) . ?

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 N3 97.43(9) . . ?
N1 Cu1 P1 135.44(7) . . ?
N3 Cu1 P1 126.83(7) . . ?
N21 Cu2 N19 97.00(9) . . ?
N21 Cu2 P2 134.92(7) . . ?
N19 Cu2 P2 127.91(6) . . ?
C48 P1 C54 102.19(12) . . ?
C48 P1 C60 103.00(12) . . ?
C54 P1 C60 103.34(13) . . ?
C48 P1 Cu1 118.03(9) . . ?
C54 P1 Cu1 111.91(9) . . ?
C60 P1 Cu1 116.43(9) . . ?
C66 P2 C72 102.93(12) . . ?
C66 P2 C78 102.89(12) . . ?
C72 P2 C78 103.74(12) . . ?
C66 P2 Cu2 115.51(9) . . ?
C72 P2 Cu2 118.19(8) . . ?
C78 P2 Cu2 111.81(9) . . ?
C1 N1 C24 119.2(2) . . ?
C1 N1 Cu1 122.4(2) . . ?
C24 N1 Cu1 118.16(17) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 C4 118.7(3) . . ?
C2 C1 C4 117.6(3) . . ?
C1 C2 C3 130.0(3) . . ?
N3 C3 C2 123.3(2) . . ?
N3 C3 C5 119.3(3) . . ?
C2 C3 C5 117.3(2) . . ?
C3 N3 C6 118.5(2) . . ?
C3 N3 Cu1 122.45(18) . . ?
C6 N3 Cu1 118.99(16) . . ?
C11 C6 C7 117.6(3) . . ?
C11 C6 N3 121.1(2) . . ?
C7 C6 N3 121.2(2) . . ?
C8 C7 O12 123.7(2) . . ?
C8 C7 C6 120.7(3) . . ?
O12 C7 C6 115.5(2) . . ?
C7 C8 C9 120.4(3) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 119.9(3) . . ?
C10 C11 C6 121.5(3) . . ?
C7 O12 C13 119.4(2) . . ?
C18 C13 C14 121.2(3) . . ?
C18 C13 O12 121.4(2) . . ?
C14 C13 O12 117.3(2) . . ?
C13 C14 C15 117.7(2) . . ?
C13 C14 N19 122.0(2) . . ?
C15 C14 N19 120.0(2) . . ?
C16 C15 C14 121.1(3) . . ?
C15 C16 C17 120.2(3) . . ?
C18 C17 C16 119.6(3) . . ?
C17 C18 C13 120.1(3) . . ?
C19 N19 C14 119.2(2) . . ?
C19 N19 Cu2 122.43(17) . . ?
C14 N19 Cu2 118.21(16) . . ?
N19 C19 C20 123.2(2) . . ?
N19 C19 C22 120.3(2) . . ?
C20 C19 C22 116.5(2) . . ?
C21 C20 C19 129.7(2) . . ?
N21 C21 C20 124.5(2) . . ?
N21 C21 C23 119.7(2) . . ?
C20 C21 C23 115.9(2) . . ?
C21 N21 C36 118.6(2) . . ?
C21 N21 Cu2 121.88(18) . . ?
C36 N21 Cu2 119.54(16) . . ?
C25 C24 C29 121.2(3) . . ?
C25 C24 N1 118.7(3) . . ?
C29 C24 N1 120.1(3) . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 C30 120.7(3) . . ?
C24 C25 C30 121.1(3) . . ?
C25 C26 C27 121.6(3) . . ?
C28 C27 C26 119.4(3) . . ?
C27 C28 C29 121.5(3) . . ?
C28 C29 C24 118.1(3) . . ?
C28 C29 C33 120.7(3) . . ?
C24 C29 C33 121.2(3) . . ?
C32 C30 C31 114.5(3) . . ?
C32 C30 C25 111.6(3) . . ?
C31 C30 C25 112.8(3) . . ?
C29 C33 C35 112.8(3) . . ?
C29 C33 C34 111.2(3) . . ?
C35 C33 C34 109.6(3) . . ?
C37 C36 C41 120.8(3) . . ?
C37 C36 N21 119.6(2) . . ?
C41 C36 N21 119.6(2) . . ?
C38 C37 C36 118.1(3) . . ?
C38 C37 C42 121.2(3) . . ?
C36 C37 C42 120.7(3) . . ?
C39 C38 C37 121.3(3) . . ?
C40 C39 C38 119.9(3) . . ?
C39 C40 C41 121.7(3) . . ?
C40 C41 C36 118.1(3) . . ?
C40 C41 C45 120.6(3) . . ?
C36 C41 C45 121.3(3) . . ?
C44 C42 C43 108.5(3) . . ?
C44 C42 C37 114.2(3) . . ?
C43 C42 C37 111.8(3) . . ?
C46 C45 C41 113.7(3) . . ?
C46 C45 C47 108.4(3) . . ?
C41 C45 C47 110.8(3) . . ?
C49 C48 C53 118.9(3) . . ?
C49 C48 P1 118.3(2) . . ?
C53 C48 P1 122.8(2) . . ?
C48 C49 C50 120.3(3) . . ?
C51 C50 C49 120.3(3) . . ?
C52 C51 C50 119.8(3) . . ?
C51 C52 C53 120.2(3) . . ?
C48 C53 C52 120.5(3) . . ?
C59 C54 C55 118.4(3) . . ?
C59 C54 P1 123.6(2) . . ?
C55 C54 P1 118.0(2) . . ?
C56 C55 C54 121.1(3) . . ?
C57 C56 C55 119.7(3) . . ?
C58 C57 C56 119.9(3) . . ?
C57 C58 C59 120.7(3) . . ?
C58 C59 C54 120.2(3) . . ?
C61 C60 C65 118.6(3) . . ?
C61 C60 P1 123.0(2) . . ?
C65 C60 P1 118.2(2) . . ?
C60 C61 C62 121.3(3) . . ?
C63 C62 C61 120.0(3) . . ?
C62 C63 C64 120.0(3) . . ?
C63 C64 C65 119.2(3) . . ?
C60 C65 C64 120.8(3) . . ?
C67 C66 C71 118.9(3) . . ?
C67 C66 P2 118.0(2) . . ?
C71 C66 P2 123.1(2) . . ?
C66 C67 C68 120.5(3) . . ?
C69 C68 C67 120.2(3) . . ?
C68 C69 C70 119.5(3) . . ?
C69 C70 C71 120.8(3) . . ?
C70 C71 C66 120.0(3) . . ?
C73 C72 C77 118.7(3) . . ?
C73 C72 P2 118.2(2) . . ?
C77 C72 P2 123.1(2) . . ?
C72 C73 C74 120.8(3) . . ?
C75 C74 C73 119.6(3) . . ?
C76 C75 C74 120.2(3) . . ?
C75 C76 C77 120.6(3) . . ?
C76 C77 C72 120.1(3) . . ?
C79 C78 C83 118.0(3) . . ?
C79 C78 P2 123.5(2) . . ?
C83 C78 P2 118.4(2) . . ?
C80 C79 C78 120.9(3) . . ?
C81 C80 C79 120.1(3) . . ?
C80 C81 C82 119.9(3) . . ?
C83 C82 C81 120.3(3) . . ?
C82 C83 C78 120.7(3) . . ?
C91 O90 C93 109.3(6) . . ?
O90 C91 C92 112.2(5) . . ?
O90 C93 C94 102.3(6) . . ?
C93' O90' C91' 117.3(15) . . ?
O90' C91' C92' 103.7(13) . . ?
O90' C93' C94' 106.5(13) . . ?
C93" O90" C91" 115.0(15) . . ?
O90" C91" C92" 108.4(14) . . ?
O90" C93" C94" 125.6(15) . . ?
C103 O100 C101 113.7(9) . . ?
O100 C101 C102 113.9(10) . . ?
O100 C103 C104 112.2(11) . . ?
C108 O105 C106 108.1(14) . . ?
O105 C106 C107 108.6(14) . . ?
O105 C108 C109 112.7(15) . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.060

