# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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-Et
_database_code_depnum_ccdc_archive 'CCDC 2157971'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2021-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H99 Al Cu N2 O P, 2(C7 H8)'
_chemical_formula_sum            'C79 H115 Al Cu N2 O P'
_chemical_formula_weight         1230.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H70 Al1 P1 O1 N2 Cu1'
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6157(4)
_cell_length_b                   15.1843(5)
_cell_length_c                   20.1243(7)
_cell_angle_alpha                75.776(3)
_cell_angle_beta                 78.631(3)
_cell_angle_gamma                84.115(3)
_cell_volume                     3657.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11475
_cell_measurement_temperature    150.03(18)
_cell_measurement_theta_max      76.0940
_cell_measurement_theta_min      3.5640
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41026
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.199
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  -8.00   1.00    5.00    --  -42.78  57.00-180.00   31
  2  ω      1.00  33.00   1.00    5.00    --  -42.78  19.00-150.00   32
  3  ω     -5.00  36.00   1.00    5.00    --  -42.78  19.00 120.00   41
  4  ω      5.00  36.00   1.00    5.00    --  -42.78  19.00-180.00   31
  5  ω     -5.00  29.00   1.00    5.00    --  -42.78  19.00-120.00   34
  6  ω      2.00  31.00   1.00    5.00    --  -42.78  19.00 -90.00   29
  7  ω     -5.00  33.00   1.00    5.00    --  -42.78  19.00 -30.00   38
  8  ω    -22.00  14.00   1.00    5.00    --  -42.78  38.00  90.00   36
  9  ω     66.00 116.00   1.00    5.00    --   42.78 178.00   0.00   50
 10  ω     61.00 121.00   1.00    5.00    --   42.78-178.00 120.00   60
 11  ω     94.00 130.00   1.00    5.00    --   42.78 178.00 -90.00   36
 12  ω     40.00  65.00   1.00   15.00    --  111.00 -45.00-180.00   25
 13  ω     43.00  83.00   1.00   15.00    --  111.00 -61.00  90.00   40
 14  ω     39.00  88.00   1.00   15.00    --  111.00 -95.00 120.00   49
 15  ω     40.00  68.00   1.00   15.00    --  111.00 -45.00 150.00   28
 16  ω     88.00 135.00   1.00   15.00    --  111.00  45.00-150.00   47
 17  ω     65.00 106.00   1.00   15.00    --  111.00-124.00  20.00   41
 18  ω     76.00 177.00   1.00   15.00    --  111.00  15.00 150.00  101
 19  ω     63.00  95.00   1.00   15.00    --  111.00-125.00   0.00   32
 20  ω     54.00  91.00   1.00   15.00    --  111.00 -61.00 120.00   37
 21  ω     42.00  93.00   1.00   15.00    --  111.00 -61.00 -30.00   51
 22  ω    132.00 159.00   1.00   15.00    --  111.00 125.00  30.00   27
 23  ω     45.00  70.00   1.00   15.00    --  111.00-125.00 -60.00   25
 24  ω    127.00 160.00   1.00   15.00    --  111.00  30.00-180.00   33
 25  ω     52.00  77.00   1.00   15.00    --  111.00 -61.00-180.00   25
 26  ω     54.00  90.00   1.00   15.00    --  111.00 -61.00 -90.00   36
 27  ω     78.00 105.00   1.00   15.00    --  111.00 -95.00-180.00   27
 28  ω     66.00 106.00   1.00   15.00    --  111.00 -95.00   0.00   40
 29  ω     44.00  93.00   1.00   15.00    --  111.00 -61.00  30.00   49
 30  ω    139.00 178.00   1.00   15.00    --  111.00  61.00  90.00   39
 31  ω     92.00 120.00   1.00   15.00    --  111.00  30.00-180.00   28
 32  ω    134.00 161.00   1.00   15.00    --  111.00  45.00   0.00   27
 33  ω     41.00  67.00   1.00   15.00    --  111.00 -45.00  30.00   26
 34  ω     88.00 127.00   1.00   15.00    --  111.00  45.00   0.00   39
 35  ω     44.00 112.00   1.00   15.00    --  111.00-125.00 -30.00   68
 36  ω     42.00  70.00   1.00   15.00    --  111.00-125.00-150.00   28
 37  ω     86.00 112.00   1.00   15.00    --  111.00-125.00-150.00   26
 38  ω     90.00 174.00   1.00   15.00    --  111.00  45.00  60.00   84
 39  ω    106.00 169.00   1.00   15.00    --  111.00 125.00   0.00   63
 40  ω     82.00 109.00   1.00   15.00    --  111.00-125.00 -60.00   27
 41  ω     40.00  65.00   1.00   15.00    --  111.00 -45.00  90.00   25
 42  ω    101.00 129.00   1.00   15.00    --  111.00-148.00-143.00   28
 43  ω     98.00 147.00   1.00   15.00    --  111.00  45.00  30.00   49
 44  ω     61.00 107.00   1.00   15.00    --  111.00-101.00-140.37   46
 45  ω     70.00 108.00   1.00   15.00    --  111.00-125.00  90.00   38
 46  ω     82.00 107.00   1.00   15.00    --  111.00 -97.00  60.68   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0121777000
_diffrn_orient_matrix_UB_12      -0.0759811000
_diffrn_orient_matrix_UB_13      -0.0399860000
_diffrn_orient_matrix_UB_21      0.0302033000
_diffrn_orient_matrix_UB_22      0.0704027000
_diffrn_orient_matrix_UB_23      -0.0692769000
_diffrn_orient_matrix_UB_31      0.1204353000
_diffrn_orient_matrix_UB_32      -0.0161548000
_diffrn_orient_matrix_UB_33      0.0065917000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11803
_reflns_number_total             15110
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.813
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         15110
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1097P)²+1.6986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1889
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C48: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C53 \\sim C55 \\sim C56: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C205 \\sim C206: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C48 \\sim C49: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
3. Rigid body (RIGU) restrains
 C50, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C32(H32), C44(H44), C41(H41), C29(H29)
4.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C51(H51A,H51B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C11(H11), C4(H4), C2(H2), C39(H39), C38(H38), C25(H25), C37(H37),
 C27(H27), C26(H26), C204(H204), C203(H203), C202(H202), C201(H201), C200(H200),
  C104(H104), C100(H100), C101(H101), C103(H103), C102(H102)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C),
 C22(H22A,H22B,H22C), C43(H43A,H43B,H43C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C47(H47A,H47B,H47C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C45(H45A,
 H45B,H45C), C21(H21A,H21B,H21C), C46(H46A,H46B,H46C), C17(H17A,H17B,H17C),
 C52(H52A,H52B,H52C), C31(H31A,H31B,H31C), C20(H20A,H20B,H20C), C55(H55A,H55B,
 H55C), C59(H59A,H59B,H59C), C58(H58A,H58B,H58C), C64(H64A,H64B,H64C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C60(H60A,H60B,H60C), C54(H54A,H54B,H54C),
 C206(H20D,H20E,H20F), C106(H10A,H10B,H10C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55864(3) 0.03616(3) 0.78846(2) 0.03162(12) Uani 1 1 d . . . . .
P1 P 0.40954(5) 0.01179(4) 0.75524(4) 0.03000(15) Uani 1 1 d . . . . .
Al1 Al 0.73481(5) 0.22690(4) 0.73701(3) 0.02105(15) Uani 1 1 d . . . . .
O1 O 0.85504(12) 0.29781(10) 0.73141(8) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.65112(14) 0.32890(13) 0.76288(10) 0.0210(4) Uani 1 1 d . . . . .
N1 N 0.80176(15) 0.21858(13) 0.64510(10) 0.0216(4) Uani 1 1 d . . . . .
C49 C 0.73851(16) 0.11550(19) 0.81644(11) 0.0251(5) Uani 1 1 d . U . . .
C14 C 0.71459(18) 0.39348(15) 0.77141(12) 0.0217(4) Uani 1 1 d . . . . .
C80 C 0.82571(18) 0.38047(15) 0.75169(12) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.89987(18) 0.26189(15) 0.62308(12) 0.0229(4) Uani 1 1 d . . . . .
C5 C 1.01204(17) 0.36485(16) 0.65481(13) 0.0239(4) Uani 1 1 d . . . . .
C23 C 0.78537(18) 0.16075(16) 0.60121(12) 0.0231(4) Uani 1 1 d . . . . .
C10 C 0.90319(18) 0.44107(16) 0.74432(12) 0.0239(4) Uani 1 1 d . . . . .
C6 C 0.92809(17) 0.30824(15) 0.66790(12) 0.0226(4) Uani 1 1 d . . . . .
C13 C 0.68163(18) 0.47249(16) 0.79707(13) 0.0248(4) Uani 1 1 d . . . . .
H13 H 0.609002 0.483284 0.815049 0.030 Uiso 1 1 calc R U . . .
C11 C 0.86674(19) 0.52051(16) 0.76767(13) 0.0271(5) Uani 1 1 d . . . . .
H11 H 0.915382 0.564036 0.764565 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7568(2) 0.53451(16) 0.79576(13) 0.0270(5) Uani 1 1 d . . . . .
C50 C 0.6777(2) 0.05056(18) 0.83222(13) 0.0301(5) Uani 1 1 d . U . . .
C35 C 0.53669(17) 0.34548(15) 0.78569(12) 0.0217(4) Uani 1 1 d . . . . .
C4 C 1.08137(19) 0.36950(17) 0.59098(14) 0.0287(5) Uani 1 1 d . . . . .
H4 H 1.139918 0.406334 0.579066 0.034 Uiso 1 1 calc R U . . .
C24 C 0.83745(19) 0.07344(17) 0.60800(13) 0.0274(5) Uani 1 1 d . . . . .
C40 C 0.47434(19) 0.40188(17) 0.73881(13) 0.0265(5) Uani 1 1 d . . . . .
C7 C 1.01946(18) 0.41511(16) 0.71138(14) 0.0267(5) Uani 1 1 d . . . . .
C36 C 0.48933(19) 0.31039(16) 0.85527(13) 0.0261(5) Uani 1 1 d . . . . .
C2 C 0.9735(2) 0.26634(17) 0.56049(13) 0.0277(5) Uani 1 1 d . . . . .
H2 H 0.962287 0.233798 0.529141 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7200(2) 0.62031(17) 0.82406(14) 0.0303(5) Uani 1 1 d . . . . .
C28 C 0.7229(2) 0.19456(17) 0.54808(13) 0.0279(5) Uani 1 1 d . . . . .
C3 C 1.0640(2) 0.31938(18) 0.54457(14) 0.0300(5) Uani 1 1 d . . . . .
C39 C 0.3645(2) 0.42008(19) 0.76324(15) 0.0330(5) Uani 1 1 d . . . . .
H39 H 0.322384 0.456815 0.732968 0.040 Uiso 1 1 calc R U . . .
C32 C 0.9066(2) 0.03310(18) 0.66359(15) 0.0325(5) Uani 1 1 d . . . . .
H32 H 0.900162 0.075072 0.694389 0.039 Uiso 1 1 calc R U . . .
C8 C 1.0865(2) 0.49898(19) 0.68208(17) 0.0359(6) Uani 1 1 d . . . . .
H8A H 1.092921 0.526208 0.719310 0.054 Uiso 1 1 calc R U . . .
H8B H 1.051431 0.542144 0.648572 0.054 Uiso 1 1 calc R U . . .
H8C H 1.157347 0.481197 0.659985 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3176(2) 0.3846(2) 0.83126(16) 0.0348(6) Uani 1 1 d . . . . .
H38 H 0.244414 0.397434 0.846501 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8282(2) 0.02137(19) 0.56145(15) 0.0357(6) Uani 1 1 d . . . . .
H25 H 0.861984 -0.036647 0.566155 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3791(2) 0.33026(19) 0.87668(15) 0.0333(5) Uani 1 1 d . . . . .
H37 H 0.346701 0.306329 0.922436 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7172(2) 0.1403(2) 0.50228(15) 0.0371(6) Uani 1 1 d . . . . .
H27 H 0.677299 0.162058 0.466744 0.045 Uiso 1 1 calc R U . . .
C48 C 0.8221(2) 0.13251(18) 0.85954(14) 0.0319(5) Uani 1 1 d . U . . .
H48A H 0.822898 0.197330 0.855961 0.038 Uiso 1 1 calc R U . . .
H48B H 0.799479 0.103234 0.908234 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5543(2) 0.2546(2) 0.90898(14) 0.0349(6) Uani 1 1 d . . . . .
H44 H 0.627338 0.242055 0.884454 0.042 Uiso 1 1 calc R U . . .
C41 C 0.5235(2) 0.4469(2) 0.66456(14) 0.0377(6) Uani 1 1 d . . . . .
H41 H 0.592369 0.413708 0.651847 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7697(2) 0.0544(2) 0.50855(16) 0.0396(6) Uani 1 1 d . . . . .
H26 H 0.765414 0.019483 0.477256 0.048 Uiso 1 1 calc R U . . .
C9 C 1.0729(2) 0.34883(19) 0.76843(15) 0.0328(5) Uani 1 1 d . . . . .
H9A H 1.144805 0.330394 0.748592 0.049 Uiso 1 1 calc R U . . .
H9B H 1.030802 0.296253 0.787356 0.049 Uiso 1 1 calc R U . . .
H9C H 1.076170 0.378619 0.804828 0.049 Uiso 1 1 calc R U . . .
C51 C 0.6827(3) -0.02581(18) 0.89806(15) 0.0378(6) Uani 1 1 d . . . . .
H51A H 0.741320 -0.015561 0.919568 0.045 Uiso 1 1 calc R U . . .
H51B H 0.615758 -0.022368 0.930902 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6628(2) 0.28763(19) 0.53977(15) 0.0354(6) Uani 1 1 d . . . . .
H29 H 0.633525 0.296899 0.586564 0.042 Uiso 1 1 calc R U . . .
C19 C 1.1444(2) 0.3240(2) 0.47585(15) 0.0372(6) Uani 1 1 d . . . . .
C34 C 0.8669(3) -0.0582(2) 0.70752(18) 0.0449(7) Uani 1 1 d . . . . .
H34A H 0.791285 -0.051239 0.726413 0.067 Uiso 1 1 calc R U . . .
H34B H 0.906959 -0.079265 0.744883 0.067 Uiso 1 1 calc R U . . .
H34C H 0.877388 -0.101647 0.678957 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5672(3) 0.2948(2) 0.50170(18) 0.0440(7) Uani 1 1 d . . . . .
H30A H 0.527513 0.352140 0.502057 0.066 Uiso 1 1 calc R U . . .
H30B H 0.520457 0.246176 0.524759 0.066 Uiso 1 1 calc R U . . .
H30C H 0.593878 0.290554 0.454431 0.066 Uiso 1 1 calc R U . . .
C22 C 1.1552(3) 0.4236(2) 0.43556(16) 0.0448(7) Uani 1 1 d . . . . .
H22A H 1.186285 0.456156 0.461623 0.067 Uiso 1 1 calc R U . . .
H22B H 1.084979 0.450974 0.428728 0.067 Uiso 1 1 calc R U . . .
H22C H 1.201201 0.425859 0.391125 0.067 Uiso 1 1 calc R U . . .
C57 C 0.3285(3) -0.0726(2) 0.82959(19) 0.0504(8) Uani 1 1 d . . . . .
C205 C 1.0143(3) 0.2271(3) 0.98896(18) 0.0532(8) Uani 1 1 d . U . . .
C43 C 0.5466(3) 0.5459(3) 0.65720(17) 0.0501(8) Uani 1 1 d . . . . .
H43A H 0.579050 0.571550 0.609916 0.075 Uiso 1 1 calc R U . . .
H43B H 0.595265 0.548595 0.687708 0.075 Uiso 1 1 calc R U . . .
H43C H 0.480068 0.579779 0.669337 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5975(3) 0.6276(2) 0.85108(19) 0.0456(7) Uani 1 1 d . . . . .
H16A H 0.559270 0.629846 0.813849 0.068 Uiso 1 1 calc R U . . .
H16B H 0.579208 0.681994 0.868127 0.068 Uiso 1 1 calc R U . . .
H16C H 0.577441 0.575581 0.888139 0.068 Uiso 1 1 calc R U . . .
C204 C 0.9202(3) 0.2646(3) 0.96379(19) 0.0551(9) Uani 1 1 d . . . . .
H204 H 0.867594 0.226597 0.962547 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7481(3) 0.7050(2) 0.76565(18) 0.0459(7) Uani 1 1 d . . . . .
H18A H 0.824936 0.704002 0.749284 0.069 Uiso 1 1 calc R U . . .
H18B H 0.725326 0.758627 0.783134 0.069 Uiso 1 1 calc R U . . .
H18C H 0.711665 0.705547 0.727928 0.069 Uiso 1 1 calc R U . . .
C47 C 0.9367(2) 0.0957(2) 0.83385(19) 0.0448(7) Uani 1 1 d . . . . .
H47A H 0.961067 0.127143 0.786504 0.067 Uiso 1 1 calc R U . . .
H47B H 0.935899 0.031798 0.836331 0.067 Uiso 1 1 calc R U . . .
H47C H 0.984829 0.105054 0.862635 0.067 Uiso 1 1 calc R U . . .
C33 C 1.0258(2) 0.0226(2) 0.6309(2) 0.0486(8) Uani 1 1 d . . . . .
H33A H 1.033874 -0.017817 0.600090 0.073 Uiso 1 1 calc R U . . .
H33B H 1.067664 -0.001949 0.666966 0.073 Uiso 1 1 calc R U . . .
H33C H 1.050863 0.081000 0.605162 0.073 Uiso 1 1 calc R U . . .
C42 C 0.4512(3) 0.4446(2) 0.61236(17) 0.0517(8) Uani 1 1 d . . . . .
H42A H 0.385587 0.481062 0.621395 0.078 Uiso 1 1 calc R U . . .
H42B H 0.434013 0.382938 0.617013 0.078 Uiso 1 1 calc R U . . .
H42C H 0.488616 0.468196 0.565902 0.078 Uiso 1 1 calc R U . . .
C53 C 0.4438(3) -0.0370(3) 0.6754(2) 0.0593(9) Uani 1 1 d . U . . .
C45 C 0.5645(3) 0.3088(3) 0.96225(17) 0.0516(8) Uani 1 1 d . . . . .
H45A H 0.493657 0.323333 0.986206 0.077 Uiso 1 1 calc R U . . .
H45B H 0.599593 0.363935 0.938615 0.077 Uiso 1 1 calc R U . . .
H45C H 0.606544 0.272921 0.995266 0.077 Uiso 1 1 calc R U . . .
C21 C 1.2556(3) 0.2833(3) 0.4926(2) 0.0579(9) Uani 1 1 d . . . . .
H21A H 1.307345 0.288361 0.450090 0.087 Uiso 1 1 calc R U . . .
H21B H 1.249918 0.220309 0.516121 0.087 Uiso 1 1 calc R U . . .
H21C H 1.278878 0.315739 0.522024 0.087 Uiso 1 1 calc R U . . .
C46 C 0.5052(3) 0.1637(2) 0.94478(17) 0.0488(8) Uani 1 1 d . . . . .
H46A H 0.549837 0.128854 0.976615 0.073 Uiso 1 1 calc R U . . .
H46B H 0.500994 0.130716 0.910402 0.073 Uiso 1 1 calc R U . . .
H46C H 0.433839 0.174073 0.969894 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7775(3) 0.6193(2) 0.88486(18) 0.0457(7) Uani 1 1 d . . . . .
H17A H 0.758249 0.566820 0.921733 0.069 Uiso 1 1 calc R U . . .
H17B H 0.755611 0.673428 0.901718 0.069 Uiso 1 1 calc R U . . .
H17C H 0.854433 0.616845 0.869124 0.069 Uiso 1 1 calc R U . . .
C52 C 0.6996(3) -0.1205(2) 0.88486(18) 0.0490(8) Uani 1 1 d . . . . .
H52A H 0.768667 -0.126338 0.855553 0.074 Uiso 1 1 calc R U . . .
H52B H 0.643295 -0.130744 0.862241 0.074 Uiso 1 1 calc R U . . .
H52C H 0.697668 -0.164484 0.928384 0.074 Uiso 1 1 calc R U . . .
C31 C 0.7365(3) 0.3644(2) 0.5023(2) 0.0561(9) Uani 1 1 d . . . . .
H31A H 0.767227 0.356685 0.456348 0.084 Uiso 1 1 calc R U . . .
H31B H 0.793435 0.363514 0.527835 0.084 Uiso 1 1 calc R U . . .
H31C H 0.695274 0.421641 0.498967 0.084 Uiso 1 1 calc R U . . .
C203 C 0.9045(3) 0.3580(3) 0.9406(2) 0.0594(9) Uani 1 1 d . . . . .
H203 H 0.842338 0.382475 0.922918 0.071 Uiso 1 1 calc R U . . .
C61 C 0.3226(3) 0.1213(2) 0.7389(2) 0.0568(10) Uani 1 1 d . . . . .
C202 C 0.9803(4) 0.4140(3) 0.9437(2) 0.0628(10) Uani 1 1 d . . . . .
H202 H 0.969545 0.476755 0.928625 0.075 Uiso 1 1 calc R U . . .
C20 C 1.1079(3) 0.2726(3) 0.42844(19) 0.0604(10) Uani 1 1 d . . . . .
H20A H 1.036036 0.294551 0.421061 0.091 Uiso 1 1 calc R U . . .
H20B H 1.108159 0.208767 0.450044 0.091 Uiso 1 1 calc R U . . .
H20C H 1.156602 0.282274 0.384502 0.091 Uiso 1 1 calc R U . . .
C105 C 0.2185(3) 0.6429(3) 0.8354(3) 0.0618(10) Uani 1 1 d . . . . .
C201 C 1.0724(3) 0.3777(3) 0.9692(2) 0.0601(10) Uani 1 1 d . . . . .
H201 H 1.123811 0.415973 0.971776 0.072 Uiso 1 1 calc R U . . .
C55 C 0.3524(3) -0.0810(3) 0.6579(2) 0.0634(10) Uani 1 1 d . U . . .
H55A H 0.331250 -0.133146 0.694599 0.095 Uiso 1 1 calc R U . . .
H55B H 0.377055 -0.099628 0.614928 0.095 Uiso 1 1 calc R U . . .
H55C H 0.291579 -0.037904 0.653299 0.095 Uiso 1 1 calc R U . . .
C200 C 1.0889(3) 0.2861(3) 0.9907(2) 0.0579(9) Uani 1 1 d . . . . .
H200 H 1.152457 0.262666 1.007059 0.070 Uiso 1 1 calc R U . . .
C104 C 0.2683(4) 0.6538(3) 0.7658(3) 0.0761(15) Uani 1 1 d . . . . .
H104 H 0.338629 0.629566 0.755389 0.091 Uiso 1 1 calc R U . . .
C59 C 0.3362(4) -0.0513(4) 0.8993(2) 0.0700(12) Uani 1 1 d . . . . .
H59A H 0.410434 -0.043636 0.900315 0.105 Uiso 1 1 calc R U . . .
H59B H 0.309510 -0.100709 0.936925 0.105 Uiso 1 1 calc R U . . .
H59C H 0.293623 0.003591 0.904106 0.105 Uiso 1 1 calc R U . . .
C58 C 0.2124(3) -0.0820(3) 0.8233(3) 0.0686(12) Uani 1 1 d . . . . .
H58A H 0.171588 -0.025231 0.824222 0.103 Uiso 1 1 calc R U . . .
H58B H 0.180572 -0.128574 0.861568 0.103 Uiso 1 1 calc R U . . .
H58C H 0.211504 -0.098234 0.780243 0.103 Uiso 1 1 calc R U . . .
C64 C 0.2284(3) 0.1224(3) 0.7003(2) 0.0592(10) Uani 1 1 d . . . . .
H64A H 0.256643 0.112842 0.654573 0.089 Uiso 1 1 calc R U . . .
H64B H 0.188429 0.180225 0.696521 0.089 Uiso 1 1 calc R U . . .
H64C H 0.181337 0.074914 0.725779 0.089 Uiso 1 1 calc R U . . .
C100 C 0.1150(4) 0.6792(3) 0.8491(3) 0.0699(12) Uani 1 1 d . . . . .
H100 H 0.079717 0.672767 0.895024 0.084 Uiso 1 1 calc R U . . .
C101 C 0.0635(5) 0.7240(4) 0.7972(3) 0.0839(15) Uani 1 1 d . . . . .
H101 H -0.006718 0.748289 0.808134 0.101 Uiso 1 1 calc R U . . .
C62 C 0.2739(4) 0.1448(3) 0.8103(3) 0.0745(14) Uani 1 1 d . . . . .
H62A H 0.223960 0.100035 0.836931 0.112 Uiso 1 1 calc R U . . .
H62B H 0.236504 0.203766 0.802500 0.112 Uiso 1 1 calc R U . . .
H62C H 0.331061 0.145115 0.835374 0.112 Uiso 1 1 calc R U . . .
C63 C 0.3937(5) 0.1992(3) 0.7014(3) 0.0852(17) Uani 1 1 d . . . . .
H63A H 0.452177 0.198208 0.725705 0.128 Uiso 1 1 calc R U . . .
H63B H 0.351570 0.255821 0.699777 0.128 Uiso 1 1 calc R U . . .
H63C H 0.422392 0.193054 0.654769 0.128 Uiso 1 1 calc R U . . .
C60 C 0.3881(4) -0.1680(3) 0.8326(3) 0.0811(16) Uani 1 1 d . . . . .
H60A H 0.380692 -0.189264 0.792700 0.122 Uiso 1 1 calc R U . . .
H60B H 0.356867 -0.209918 0.874310 0.122 Uiso 1 1 calc R U . . .
H60C H 0.463428 -0.163835 0.832800 0.122 Uiso 1 1 calc R U . . .
C103 C 0.2173(7) 0.6988(4) 0.7130(3) 0.103(2) Uani 1 1 d . . . . .
H103 H 0.252162 0.705458 0.666912 0.124 Uiso 1 1 calc R U . . .
C54 C 0.4789(5) 0.0447(5) 0.6111(2) 0.0903(18) Uani 1 1 d . . . . .
H54A H 0.418404 0.087874 0.604935 0.135 Uiso 1 1 calc R U . . .
H54B H 0.502366 0.021955 0.569843 0.135 Uiso 1 1 calc R U . . .
H54C H 0.537168 0.073971 0.619702 0.135 Uiso 1 1 calc R U . . .
C102 C 0.1114(7) 0.7351(4) 0.7288(4) 0.101(2) Uani 1 1 d . . . . .
H102 H 0.074409 0.766020 0.693533 0.121 Uiso 1 1 calc R U . . .
C206 C 1.0321(5) 0.1256(3) 1.0129(3) 0.0879(15) Uani 1 1 d . U . . .
H20D H 1.052790 0.111215 1.057894 0.132 Uiso 1 1 calc R U . . .
H20E H 1.088548 0.103886 0.980201 0.132 Uiso 1 1 calc R U . . .
H20F H 0.966411 0.097055 1.015693 0.132 Uiso 1 1 calc R U . . .
C106 C 0.2766(5) 0.5952(4) 0.8937(3) 0.0855(15) Uani 1 1 d . . . . .
H10A H 0.325887 0.548144 0.879329 0.128 Uiso 1 1 calc R U . . .
H10B H 0.224819 0.568844 0.933674 0.128 Uiso 1 1 calc R U . . .
H10C H 0.316183 0.638222 0.905504 0.128 Uiso 1 1 calc R U . . .
C56 C 0.5426(4) -0.1011(5) 0.6804(3) 0.0938(17) Uani 1 1 d . U . . .
H56A H 0.600326 -0.070364 0.688018 0.141 Uiso 1 1 calc R U . . .
H56B H 0.564522 -0.121254 0.637803 0.141 Uiso 1 1 calc R U . . .
H56C H 0.525969 -0.152743 0.718508 0.141 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 P1 2.2096(7) . ?
Cu1 C50 1.940(2) . ?
P1 C57 1.911(3) . ?
P1 C53 1.888(4) . ?
P1 C61 1.891(3) . ?
Al1 O1 1.9184(16) . ?
Al1 N2 1.905(2) . ?
Al1 N1 1.905(2) . ?
Al1 C49 2.026(3) . ?
O1 C80 1.406(3) . ?
O1 C6 1.405(3) . ?
N2 C14 1.389(3) . ?
N2 C35 1.442(3) . ?
N1 C1 1.403(3) . ?
N1 C23 1.444(3) . ?
C49 C50 1.252(4) . ?
C49 C48 1.568(3) . ?
C14 C80 1.387(3) . ?
C14 C13 1.413(3) . ?
C80 C10 1.373(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.401(3) . ?
C5 C6 1.377(3) . ?
C5 C4 1.395(4) . ?
C5 C7 1.540(3) . ?
C23 C24 1.406(3) . ?
C23 C28 1.417(3) . ?
C10 C11 1.402(3) . ?
C10 C7 1.540(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.396(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.407(3) . ?
C12 C15 1.541(3) . ?
C50 C51 1.539(4) . ?
C35 C40 1.414(3) . ?
C35 C36 1.404(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.402(4) . ?
C24 C32 1.525(3) . ?
C24 C25 1.394(3) . ?
C40 C39 1.399(3) . ?
C40 C41 1.518(4) . ?
C7 C8 1.530(3) . ?
C7 C9 1.544(3) . ?
C36 C37 1.397(3) . ?
C36 C44 1.521(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.404(3) . ?
C15 C16 1.537(4) . ?
C15 C18 1.532(4) . ?
C15 C17 1.536(4) . ?
C28 C27 1.395(4) . ?
C28 C29 1.521(4) . ?
C3 C19 1.536(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.378(4) . ?
C32 H32 0.9800 . ?
C32 C34 1.523(4) . ?
C32 C33 1.527(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C37 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C37 H37 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.389(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.533(4) . ?
C44 H44 0.9800 . ?
C44 C45 1.533(4) . ?
C44 C46 1.523(4) . ?
C41 H41 0.9800 . ?
C41 C43 1.527(5) . ?
C41 C42 1.529(4) . ?
C26 H26 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.512(4) . ?
C29 H29 0.9800 . ?
C29 C30 1.532(4) . ?
C29 C31 1.519(5) . ?
C19 C22 1.535(4) . ?
C19 C21 1.540(4) . ?
C19 C20 1.531(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C57 C59 1.537(6) . ?
C57 C58 1.519(5) . ?
C57 C60 1.556(6) . ?
C205 C204 1.395(5) . ?
C205 C200 1.376(6) . ?
C205 C206 1.505(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C204 H204 0.9300 . ?
C204 C203 1.387(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C53 C55 1.527(4) . ?
C53 C54 1.582(7) . ?
C53 C56 1.505(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C203 H203 0.9300 . ?
C203 C202 1.363(6) . ?
C61 C64 1.539(5) . ?
C61 C62 1.557(7) . ?
C61 C63 1.512(6) . ?
C202 H202 0.9300 . ?
C202 C201 1.373(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C105 C104 1.393(7) . ?
C105 C100 1.368(6) . ?
C105 C106 1.501(8) . ?
C201 H201 0.9300 . ?
C201 C200 1.358(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C200 H200 0.9300 . ?
C104 H104 0.9300 . ?
C104 C103 1.354(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C100 H100 0.9300 . ?
C100 C101 1.342(8) . ?
C101 H101 0.9300 . ?
C101 C102 1.367(9) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C103 H103 0.9300 . ?
C103 C102 1.399(10) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C102 H102 0.9300 . ?
C206 H20D 0.9600 . ?
C206 H20E 0.9600 . ?
C206 H20F 0.9600 . ?
C106 H10A 0.9600 . ?
C106 H10B 0.9600 . ?
C106 H10C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C50 Cu1 P1 171.11(8) . . ?
C57 P1 Cu1 108.47(10) . . ?
C53 P1 Cu1 110.62(11) . . ?
C53 P1 C57 109.31(19) . . ?
C53 P1 C61 111.32(19) . . ?
C61 P1 Cu1 109.74(10) . . ?
C61 P1 C57 107.28(19) . . ?
O1 Al1 C49 108.64(8) . . ?
N2 Al1 O1 83.63(8) . . ?
N2 Al1 C49 114.21(9) . . ?
N1 Al1 O1 84.19(8) . . ?
N1 Al1 N2 126.36(9) . . ?
N1 Al1 C49 119.20(9) . . ?
C80 O1 Al1 114.12(13) . . ?
C6 O1 Al1 113.94(13) . . ?
C6 O1 C80 112.70(17) . . ?
C14 N2 Al1 112.69(14) . . ?
C14 N2 C35 113.85(18) . . ?
C35 N2 Al1 132.62(15) . . ?
C1 N1 Al1 112.26(15) . . ?
C1 N1 C23 113.64(18) . . ?
C23 N1 Al1 132.32(15) . . ?
C50 C49 Al1 126.55(17) . . ?
C50 C49 C48 126.6(2) . . ?
C48 C49 Al1 106.44(18) . . ?
N2 C14 C13 128.9(2) . . ?
C80 C14 N2 116.71(19) . . ?
C80 C14 C13 114.4(2) . . ?
C14 C80 O1 112.34(19) . . ?
C10 C80 O1 119.8(2) . . ?
C10 C80 C14 127.5(2) . . ?
C6 C1 N1 116.7(2) . . ?
C6 C1 C2 114.8(2) . . ?
C2 C1 N1 128.5(2) . . ?
C6 C5 C4 115.3(2) . . ?
C6 C5 C7 117.2(2) . . ?
C4 C5 C7 127.5(2) . . ?
C24 C23 N1 120.0(2) . . ?
C24 C23 C28 120.0(2) . . ?
C28 C23 N1 119.8(2) . . ?
C80 C10 C11 115.7(2) . . ?
C80 C10 C7 117.1(2) . . ?
C11 C10 C7 127.2(2) . . ?
C1 C6 O1 112.71(19) . . ?
C5 C6 O1 119.5(2) . . ?
C5 C6 C1 127.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 C15 120.3(2) . . ?
C11 C12 C15 119.0(2) . . ?
C49 C50 Cu1 127.93(19) . . ?
C49 C50 C51 121.0(2) . . ?
C51 C50 Cu1 110.70(19) . . ?
C40 C35 N2 119.6(2) . . ?
C36 C35 N2 119.9(2) . . ?
C36 C35 C40 120.4(2) . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C23 C24 C32 122.8(2) . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 C32 117.8(2) . . ?
C35 C40 C41 122.4(2) . . ?
C39 C40 C35 118.4(2) . . ?
C39 C40 C41 119.2(2) . . ?
C5 C7 C10 107.80(18) . . ?
C5 C7 C9 108.4(2) . . ?
C10 C7 C9 108.2(2) . . ?
C8 C7 C5 112.0(2) . . ?
C8 C7 C10 111.3(2) . . ?
C8 C7 C9 109.0(2) . . ?
C35 C36 C44 122.5(2) . . ?
C37 C36 C35 118.8(2) . . ?
C37 C36 C44 118.7(2) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C16 C15 C12 113.0(2) . . ?
C18 C15 C12 109.3(2) . . ?
C18 C15 C16 107.5(2) . . ?
C18 C15 C17 109.8(2) . . ?
C17 C15 C12 109.7(2) . . ?
C17 C15 C16 107.5(3) . . ?
C23 C28 C29 122.0(2) . . ?
C27 C28 C23 118.4(2) . . ?
C27 C28 C29 119.6(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 C19 119.2(2) . . ?
C2 C3 C19 120.5(2) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 C40 121.3(2) . . ?
C38 C39 H39 119.4 . . ?
C24 C32 H32 108.1 . . ?
C24 C32 C33 111.1(2) . . ?
C34 C32 C24 111.1(2) . . ?
C34 C32 H32 108.1 . . ?
C34 C32 C33 110.2(2) . . ?
C33 C32 H32 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 119.9(2) . . ?
C37 C38 H38 120.0 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(3) . . ?
C38 C37 H37 119.4 . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.5(2) . . ?
C26 C27 H27 119.3 . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C47 C48 C49 111.9(2) . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C36 C44 H44 107.8 . . ?
C36 C44 C45 110.6(2) . . ?
C36 C44 C46 111.4(2) . . ?
C45 C44 H44 107.8 . . ?
C46 C44 H44 107.8 . . ?
C46 C44 C45 111.2(3) . . ?
C40 C41 H41 108.0 . . ?
C40 C41 C43 111.9(2) . . ?
C40 C41 C42 112.6(3) . . ?
C43 C41 H41 108.0 . . ?
C43 C41 C42 108.1(2) . . ?
C42 C41 H41 108.0 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C50 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 C50 114.2(2) . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C28 C29 H29 107.5 . . ?
C28 C29 C30 112.6(2) . . ?
C30 C29 H29 107.5 . . ?
C31 C29 C28 112.5(3) . . ?
C31 C29 H29 107.5 . . ?
C31 C29 C30 108.8(2) . . ?
C3 C19 C21 108.8(3) . . ?
C22 C19 C3 109.8(2) . . ?
C22 C19 C21 109.1(3) . . ?
C20 C19 C3 112.4(2) . . ?
C20 C19 C22 107.4(3) . . ?
C20 C19 C21 109.3(3) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C59 C57 P1 109.1(2) . . ?
C59 C57 C60 104.1(3) . . ?
C58 C57 P1 116.2(3) . . ?
C58 C57 C59 112.2(4) . . ?
C58 C57 C60 106.9(3) . . ?
C60 C57 P1 107.4(3) . . ?
C204 C205 C206 120.4(4) . . ?
C200 C205 C204 117.6(4) . . ?
C200 C205 C206 122.0(4) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C205 C204 H204 119.8 . . ?
C203 C204 C205 120.4(4) . . ?
C203 C204 H204 119.8 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C55 C53 P1 116.4(3) . . ?
C55 C53 C54 106.7(3) . . ?
C54 C53 P1 106.9(3) . . ?
C56 C53 P1 109.3(3) . . ?
C56 C53 C55 111.2(4) . . ?
C56 C53 C54 105.6(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 C204 120.0(4) . . ?
C202 C203 H203 120.0 . . ?
C64 C61 P1 116.7(2) . . ?
C64 C61 C62 107.7(4) . . ?
C62 C61 P1 108.6(3) . . ?
C63 C61 P1 109.4(3) . . ?
C63 C61 C64 109.9(3) . . ?
C63 C61 C62 103.8(4) . . ?
C203 C202 H202 120.1 . . ?
C203 C202 C201 119.9(4) . . ?
C201 C202 H202 120.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C104 C105 C106 121.7(5) . . ?
C100 C105 C104 117.7(5) . . ?
C100 C105 C106 120.6(5) . . ?
C202 C201 H201 119.9 . . ?
C200 C201 C202 120.3(4) . . ?
C200 C201 H201 119.9 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C205 C200 H200 119.1 . . ?
C201 C200 C205 121.8(4) . . ?
C201 C200 H200 119.1 . . ?
C105 C104 H104 119.0 . . ?
C103 C104 C105 122.0(5) . . ?
C103 C104 H104 119.0 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C105 C100 H100 119.5 . . ?
C101 C100 C105 121.0(5) . . ?
C101 C100 H100 119.5 . . ?
C100 C101 H101 119.1 . . ?
C100 C101 C102 121.8(6) . . ?
C102 C101 H101 119.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C104 C103 H103 120.6 . . ?
C104 C103 C102 118.9(6) . . ?
C102 C103 H103 120.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C101 C102 C103 118.6(6) . . ?
C101 C102 H102 120.7 . . ?
C103 C102 H102 120.7 . . ?
C205 C206 H20D 109.5 . . ?
C205 C206 H20E 109.5 . . ?
C205 C206 H20F 109.5 . . ?
H20D C206 H20E 109.5 . . ?
H20D C206 H20F 109.5 . . ?
H20E C206 H20F 109.5 . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C53 C55 164.0(3) . . . . ?
Cu1 P1 C53 C54 -77.0(3) . . . . ?
Cu1 P1 C53 C56 36.9(4) . . . . ?
Cu1 P1 C61 C64 167.0(3) . . . . ?
Cu1 P1 C61 C62 -71.1(3) . . . . ?
Cu1 P1 C61 C63 41.5(3) . . . . ?
Cu1 C50 C51 C52 60.4(3) . . . . ?
Al1 O1 C80 C14 -0.3(2) . . . . ?
Al1 O1 C80 C10 -174.34(17) . . . . ?
Al1 O1 C6 C1 -2.2(2) . . . . ?
Al1 O1 C6 C5 173.79(16) . . . . ?
Al1 N2 C14 C80 8.0(3) . . . . ?
Al1 N2 C14 C13 -172.8(2) . . . . ?
Al1 N2 C35 C40 -103.9(2) . . . . ?
Al1 N2 C35 C36 80.1(3) . . . . ?
Al1 N1 C1 C6 -4.5(2) . . . . ?
Al1 N1 C1 C2 176.9(2) . . . . ?
Al1 N1 C23 C24 -84.2(3) . . . . ?
Al1 N1 C23 C28 100.2(3) . . . . ?
Al1 C49 C50 Cu1 -1.8(4) . . . . ?
Al1 C49 C50 C51 -174.42(19) . . . . ?
Al1 C49 C48 C47 -91.1(2) . . . . ?
O1 C80 C10 C11 -178.4(2) . . . . ?
O1 C80 C10 C7 1.9(3) . . . . ?
N2 C14 C80 O1 -5.0(3) . . . . ?
N2 C14 C80 C10 168.5(2) . . . . ?
N2 C14 C13 C12 -173.8(2) . . . . ?
N2 C35 C40 C39 -177.2(2) . . . . ?
N2 C35 C40 C41 -0.4(3) . . . . ?
N2 C35 C36 C37 177.6(2) . . . . ?
N2 C35 C36 C44 0.1(3) . . . . ?
N1 C1 C6 O1 4.4(3) . . . . ?
N1 C1 C6 C5 -171.2(2) . . . . ?
N1 C1 C2 C3 174.7(2) . . . . ?
N1 C23 C24 C32 4.0(4) . . . . ?
N1 C23 C24 C25 -174.7(2) . . . . ?
N1 C23 C28 C27 173.9(2) . . . . ?
N1 C23 C28 C29 -5.9(4) . . . . ?
C49 C50 C51 C52 -125.9(3) . . . . ?
C14 N2 C35 C40 87.6(2) . . . . ?
C14 N2 C35 C36 -88.4(3) . . . . ?
C14 C80 C10 C11 8.5(4) . . . . ?
C14 C80 C10 C7 -171.2(2) . . . . ?
C14 C13 C12 C11 1.2(4) . . . . ?
C14 C13 C12 C15 -179.8(2) . . . . ?
C80 O1 C6 C1 -134.34(19) . . . . ?
C80 O1 C6 C5 41.7(3) . . . . ?
C80 C14 C13 C12 5.5(3) . . . . ?
C80 C10 C11 C12 -0.6(3) . . . . ?
C80 C10 C7 C5 36.0(3) . . . . ?
C80 C10 C7 C8 159.2(2) . . . . ?
C80 C10 C7 C9 -81.1(3) . . . . ?
C1 N1 C23 C24 79.1(3) . . . . ?
C1 N1 C23 C28 -96.4(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C1 C2 C3 C19 -180.0(2) . . . . ?
C5 C4 C3 C2 2.6(4) . . . . ?
C5 C4 C3 C19 -178.0(2) . . . . ?
C23 N1 C1 C6 -171.2(2) . . . . ?
C23 N1 C1 C2 10.1(3) . . . . ?
C23 C24 C32 C34 124.6(3) . . . . ?
C23 C24 C32 C33 -112.3(3) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C23 C28 C27 C26 1.0(4) . . . . ?
C23 C28 C29 C30 -156.5(3) . . . . ?
C23 C28 C29 C31 80.1(3) . . . . ?
C10 C11 C12 C13 -3.8(4) . . . . ?
C10 C11 C12 C15 177.2(2) . . . . ?
C6 O1 C80 C14 131.7(2) . . . . ?
C6 O1 C80 C10 -42.3(3) . . . . ?
C6 C1 C2 C3 -4.0(3) . . . . ?
C6 C5 C4 C3 0.3(3) . . . . ?
C6 C5 C7 C10 -36.5(3) . . . . ?
C6 C5 C7 C8 -159.3(2) . . . . ?
C6 C5 C7 C9 80.4(2) . . . . ?
C13 C14 C80 O1 175.61(19) . . . . ?
C13 C14 C80 C10 -10.9(4) . . . . ?
C13 C12 C15 C16 -0.7(4) . . . . ?
C13 C12 C15 C18 -120.3(3) . . . . ?
C13 C12 C15 C17 119.3(3) . . . . ?
C11 C10 C7 C5 -143.7(2) . . . . ?
C11 C10 C7 C8 -20.5(3) . . . . ?
C11 C10 C7 C9 99.2(3) . . . . ?
C11 C12 C15 C16 178.4(2) . . . . ?
C11 C12 C15 C18 58.7(3) . . . . ?
C11 C12 C15 C17 -61.7(3) . . . . ?
C50 C49 C48 C47 95.9(3) . . . . ?
C35 N2 C14 C80 178.8(2) . . . . ?
C35 N2 C14 C13 -1.9(3) . . . . ?
C35 C40 C39 C38 0.3(4) . . . . ?
C35 C40 C41 C43 -98.8(3) . . . . ?
C35 C40 C41 C42 139.2(3) . . . . ?
C35 C36 C37 C38 -1.3(4) . . . . ?
C35 C36 C44 C45 109.7(3) . . . . ?
C35 C36 C44 C46 -126.1(3) . . . . ?
C4 C5 C6 O1 178.9(2) . . . . ?
C4 C5 C6 C1 -5.8(4) . . . . ?
C4 C5 C7 C10 143.8(2) . . . . ?
C4 C5 C7 C8 21.0(3) . . . . ?
C4 C5 C7 C9 -99.3(3) . . . . ?
C4 C3 C19 C22 -55.2(3) . . . . ?
C4 C3 C19 C21 64.1(3) . . . . ?
C4 C3 C19 C20 -174.7(3) . . . . ?
C24 C23 C28 C27 -1.7(4) . . . . ?
C24 C23 C28 C29 178.5(2) . . . . ?
C24 C25 C26 C27 -1.4(5) . . . . ?
C40 C35 C36 C37 1.7(3) . . . . ?
C40 C35 C36 C44 -175.9(2) . . . . ?
C40 C39 C38 C37 0.1(4) . . . . ?
C7 C5 C6 O1 -0.9(3) . . . . ?
C7 C5 C6 C1 174.5(2) . . . . ?
C7 C5 C4 C3 -180.0(2) . . . . ?
C7 C10 C11 C12 179.1(2) . . . . ?
C36 C35 C40 C39 -1.2(3) . . . . ?
C36 C35 C40 C41 175.6(2) . . . . ?
C2 C1 C6 O1 -176.79(19) . . . . ?
C2 C1 C6 C5 7.6(4) . . . . ?
C2 C3 C19 C22 124.1(3) . . . . ?
C2 C3 C19 C21 -116.5(3) . . . . ?
C2 C3 C19 C20 4.7(4) . . . . ?
C28 C23 C24 C32 179.5(2) . . . . ?
C28 C23 C24 C25 0.9(4) . . . . ?
C28 C27 C26 C25 0.5(5) . . . . ?
C39 C40 C41 C43 77.9(3) . . . . ?
C39 C40 C41 C42 -44.1(4) . . . . ?
C39 C38 C37 C36 0.4(4) . . . . ?
C32 C24 C25 C26 -178.0(3) . . . . ?
C25 C24 C32 C34 -56.8(3) . . . . ?
C25 C24 C32 C33 66.3(3) . . . . ?
C37 C36 C44 C45 -67.9(3) . . . . ?
C37 C36 C44 C46 56.4(3) . . . . ?
C27 C28 C29 C30 23.7(4) . . . . ?
C27 C28 C29 C31 -99.7(3) . . . . ?
C48 C49 C50 Cu1 169.84(19) . . . . ?
C48 C49 C50 C51 -2.7(4) . . . . ?
C44 C36 C37 C38 176.4(3) . . . . ?
C41 C40 C39 C38 -176.6(3) . . . . ?
C29 C28 C27 C26 -179.2(3) . . . . ?
C57 P1 C53 C55 44.6(4) . . . . ?
C57 P1 C53 C54 163.7(3) . . . . ?
C57 P1 C53 C56 -82.5(4) . . . . ?
C57 P1 C61 C64 -75.3(4) . . . . ?
C57 P1 C61 C62 46.5(3) . . . . ?
C57 P1 C61 C63 159.1(3) . . . . ?
C205 C204 C203 C202 -1.4(6) . . . . ?
C204 C205 C200 C201 0.4(6) . . . . ?
C204 C203 C202 C201 0.6(6) . . . . ?
C53 P1 C61 C64 44.2(4) . . . . ?
C53 P1 C61 C62 166.1(3) . . . . ?
C53 P1 C61 C63 -81.3(3) . . . . ?
C203 C202 C201 C200 0.6(6) . . . . ?
C61 P1 C53 C55 -73.8(4) . . . . ?
C61 P1 C53 C54 45.3(3) . . . . ?
C61 P1 C53 C56 159.2(4) . . . . ?
C202 C201 C200 C205 -1.1(6) . . . . ?
C105 C104 C103 C102 -0.2(7) . . . . ?
C105 C100 C101 C102 0.3(7) . . . . ?
C200 C205 C204 C203 0.9(6) . . . . ?
C104 C105 C100 C101 -0.2(6) . . . . ?
C104 C103 C102 C101 0.3(7) . . . . ?
C100 C105 C104 C103 0.1(6) . . . . ?
C100 C101 C102 C103 -0.4(7) . . . . ?
C206 C205 C204 C203 -178.8(4) . . . . ?
C206 C205 C200 C201 -179.9(4) . . . . ?
C106 C105 C104 C103 -178.3(4) . . . . ?
C106 C105 C100 C101 178.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.450
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# 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-PrPh
_database_code_depnum_ccdc_archive 'CCDC 2157972'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_3-PrPh              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.05 Report
RESPONSE: The crystal was of low quality and so there is a large residual Q peak. The position of the peak cannot be rationalised chemically or through disorder. 
;
# Added during the CSD deposition process: Friday 11 March 2022 03:13 PM
# end Validation Reply Form

_audit_creation_date             2022-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H101 Al Cu N2 O P, C6 H14'
_chemical_formula_sum            'C76 H115 Al Cu N2 O P'
_chemical_formula_weight         1194.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H70 Al1 N2 O1 P1 Cu1'
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2005(7)
_cell_length_b                   13.5410(10)
_cell_length_c                   22.7180(11)
_cell_angle_alpha                97.054(5)
_cell_angle_beta                 94.267(4)
_cell_angle_gamma                115.698(6)
_cell_volume                     3594.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6175
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      74.3810
_cell_measurement_theta_min      3.6450
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.388
_diffrn_reflns_theta_min         3.678
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -42.00   1.00   30.00    --  -42.53 -57.00 120.00   70
  2  ω     -1.00  27.00   1.00   30.00    --  -42.53  19.00 -60.00   28
  3  ω     -4.00  36.00   1.00   30.00    --  -42.53  19.00  60.00   40
  4  ω     -4.00  35.00   1.00   30.00    --  -42.53  19.00 -90.00   39
  5  ω     -4.00  33.00   1.00   30.00    --  -42.53  19.00   0.00   37
  6  ω    -11.00  26.00   1.00   30.00    --  -42.53  38.00  30.00   37
  7  ω     61.00 116.00   1.00   30.00    --   42.53 178.00 -60.00   55
  8  ω     71.00 120.00   1.00   30.00    --   42.53-178.00-150.00   49
  9  ω     77.00 102.00   1.00   30.00    --   42.53 178.00  90.00   25
 10  ω     61.00 128.00   1.00   30.00    --   42.53 178.00  60.00   67
 11  ω     99.00 135.00   1.00   40.00    --  111.00  15.00 150.00   36
 12  ω     61.00  92.00   1.00   40.00    --  111.00 -61.00  60.00   31
 13  ω     38.00  72.00   1.00   40.00    --  111.00 -77.00  60.00   34
 14  ω     41.00  71.00   1.00   40.00    --  111.00 -45.00  90.00   30
 15  ω     49.00  84.00   1.00   40.00    --  111.00 -61.00 -60.00   35
 16  ω     73.00 106.00   1.00   40.00    --  111.00 -95.00-150.00   33
 17  ω     37.00 109.00   1.00   40.00    --  111.00-112.00-161.39   72
 18  ω     44.00  72.00   1.00   40.00    --  111.00 -45.00-120.00   28
 19  ω     86.00 112.00   1.00   40.00    --  111.00-125.00 150.00   26
 20  ω     42.00  68.00   1.00   40.00    --  111.00-125.00 120.00   26
 21  ω     53.00  94.00   1.00   40.00    --  111.00-125.00 -60.00   41
 22  ω     43.00  71.00   1.00   40.00    --  111.00 -45.00   0.00   28
 23  ω    130.00 168.00   1.00   40.00    --  111.00  30.00  30.00   38
 24  ω     32.00  65.00   1.00   40.00    --  111.00 -95.00-150.00   33
 25  ω     91.00 178.00   1.00   40.00    --  111.00  45.00-120.00   87
 26  ω     47.00  91.00   1.00   40.00    --  111.00 -61.00-150.00   44
 27  ω    108.00 145.00   1.00   40.00    --  111.00  45.00-180.00   37
 28  ω     84.00 174.00   1.00   40.00    --  111.00  61.00 -30.00   90
 29  ω     89.00 157.00   1.00   40.00    --  111.00  30.00 -60.00   68
 30  ω     30.00  58.00   1.00   40.00    --  111.00 -95.00 -30.00   28
 31  ω     91.00 116.00   1.00   40.00    --  111.00  30.00  30.00   25
 32  ω     98.00 134.00   1.00   40.00    --  111.00 125.00 -90.00   36
 33  ω     43.00  86.00   1.00   40.00    --  111.00 -61.00-180.00   43
 34  ω     62.00  89.00   1.00   40.00    --  111.00 -95.00  30.00   27
 35  ω    135.00 162.00   1.00   40.00    --  111.00 125.00 -90.00   27
 36  ω     42.00  71.00   1.00   40.00    --  111.00 -45.00  60.00   29
 37  ω     79.00 106.00   1.00   40.00    --  111.00 -95.00 -30.00   27
 38  ω     46.00  72.00   1.00   40.00    --  111.00 -45.00 -30.00   26
 39  ω     62.00 125.00   1.00   40.00    --  111.00-142.00 -14.89   63
 40  ω     80.00 112.00   1.00   40.00    --  111.00-125.00 120.00   32
 41  ω     67.00 120.00   1.00   40.00    --  111.00  15.00  90.00   53
 42  ω     77.00 102.00   1.00   40.00    --  111.00-125.00-180.00   25
 43  ω     85.00 127.00   1.00   40.00    --  111.00-146.00 113.74   42
 44  ω     62.00 108.00   1.00   40.00    --  111.00-109.00 -22.92   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1250294000
_diffrn_orient_matrix_UB_12      -0.0423279000
_diffrn_orient_matrix_UB_13      -0.0271031000
_diffrn_orient_matrix_UB_21      0.0187360000
_diffrn_orient_matrix_UB_22      -0.0653785000
_diffrn_orient_matrix_UB_23      -0.0550572000
_diffrn_orient_matrix_UB_31      -0.0337568000
_diffrn_orient_matrix_UB_32      -0.1018054000
_diffrn_orient_matrix_UB_33      0.0316257000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9554
_reflns_number_total             14807
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.171
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         14807
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.1253
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3156
_refine_ls_wR_factor_ref         0.3547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F
 1.52 with sigma of 0.02
 C1B-C1D = C1C-C1E
 2.54 with sigma of 0.04
 C1A-C1C = C1D-C1F
 2.53 with sigma of 0.04
 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F
 with sigma of 0.02
 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1K \\sim C1J \\sim C1I \\sim C1H \\sim C71 \\sim C1G: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C17 \\sim C16: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C1H)=
 Sof(H1HA)=Sof(H1HB)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=
 Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C33(H33), C30(H30), C45(H45), C42(H42)
6.b Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C63(H63A,H63B), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,
 H1DB), C1E(H1EA,H1EB), C71(H71A,H71B), C1H(H1HA,H1HB), C1I(H1IA,H1IB),
 C1J(H1JA,H1JB)
6.c Me refined with riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1F(H1FA,H1FB,H1FC)
6.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C66(H66), C4(H4), C28(H28), C2(H2), C70(H70), C38(H38), C27(H27),
 C26(H26), C13(H13), C69(H69), C67(H67), C40(H40), C39(H39), C68(H68)
6.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C35(H35A,H35B,H35C), C47(H47A,H47B,H47C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C46(H46A,H46B,
 H46C), C44(H44A,H44B,H44C), C55(H55A,H55B,H55C), C64(H64A,H64B,H64C), C17(H17A,
 H17B,H17C), C19(H19A,H19B,H19C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C50(H50A,H50B,
 H50C), C53(H53A,H53B,H53C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C21(H21A,
 H21B,H21C), C49(H49A,H49B,H49C), C22(H22A,H22B,H22C), C59(H59A,H59B,H59C),
 C1G(H1GA,H1GB,H1GC), C1K(H1KA,H1KB,H1KC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21861(6) 0.73700(6) 0.60894(3) 0.0427(3) Uani 1 1 d . . . . .
Al1 Al 0.39119(11) 0.62229(11) 0.75961(6) 0.0308(3) Uani 1 1 d . . . . .
P1 P 0.14896(12) 0.82388(12) 0.55471(7) 0.0473(4) Uani 1 1 d . . . . .
O1 O 0.4591(3) 0.7115(2) 0.83900(14) 0.0320(7) Uani 1 1 d . . . . .
N2 N 0.5443(3) 0.6656(3) 0.74725(17) 0.0339(8) Uani 1 1 d . . . . .
N1 N 0.3040(3) 0.5127(3) 0.80450(16) 0.0327(8) Uani 1 1 d . . . . .
C15 C 0.5793(4) 0.7589(4) 0.8473(2) 0.0322(9) Uani 1 1 d . . . . .
C10 C 0.6377(4) 0.8131(4) 0.9030(2) 0.0355(10) Uani 1 1 d . . . . .
C60 C 0.2812(4) 0.6642(4) 0.6570(2) 0.0368(10) Uani 1 1 d . . . . .
C65 C 0.3054(4) 0.5758(4) 0.6263(2) 0.0368(10) Uani 1 1 d . . . . .
C14 C 0.6236(4) 0.7350(4) 0.7970(2) 0.0346(10) Uani 1 1 d . . . . .
C1 C 0.3274(4) 0.5480(4) 0.8664(2) 0.0327(9) Uani 1 1 d . . . . .
C11 C 0.7568(4) 0.8564(4) 0.9081(2) 0.0384(11) Uani 1 1 d . . . . .
H11 H 0.801262 0.895113 0.944742 0.046 Uiso 1 1 calc R U . . .
C61 C 0.3090(4) 0.6911(4) 0.7176(2) 0.0357(10) Uani 1 1 d . . . . .
C6 C 0.4140(4) 0.6553(4) 0.88633(19) 0.0307(9) Uani 1 1 d . . . . .
C36 C 0.2084(4) 0.4055(4) 0.7835(2) 0.0353(10) Uani 1 1 d . . . . .
C24 C 0.5923(4) 0.6647(4) 0.6921(2) 0.0369(10) Uani 1 1 d . . . . .
C66 C 0.3577(5) 0.5882(5) 0.5747(2) 0.0456(12) Uani 1 1 d . . . . .
H66 H 0.376644 0.653059 0.558825 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4148(4) 0.6416(4) 0.9881(2) 0.0384(10) Uani 1 1 d . . . . .
H4 H 0.443575 0.670585 1.028364 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6727(5) 0.7574(5) 0.6107(2) 0.0480(13) Uani 1 1 d . . . . .
H28 H 0.692614 0.817568 0.590615 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2791(4) 0.4901(4) 0.9118(2) 0.0389(11) Uani 1 1 d . . . . .
H2 H 0.217218 0.420124 0.901589 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4639(4) 0.7039(4) 0.9444(2) 0.0362(10) Uani 1 1 d . . . . .
C70 C 0.2769(5) 0.4760(4) 0.6476(2) 0.0459(12) Uani 1 1 d . . . . .
H70 H 0.241896 0.465291 0.681940 0.055 Uiso 1 1 calc R U . . .
C25 C 0.6122(4) 0.5748(5) 0.6689(2) 0.0417(11) Uani 1 1 d . . . . .
C7 C 0.5665(4) 0.8186(4) 0.9532(2) 0.0395(11) Uani 1 1 d . . . . .
C37 C 0.2261(5) 0.3092(4) 0.7760(2) 0.0414(11) Uani 1 1 d . . . . .
C3 C 0.3215(5) 0.5346(4) 0.9719(2) 0.0405(11) Uani 1 1 d . . . . .
C29 C 0.6240(4) 0.7590(4) 0.6634(2) 0.0380(10) Uani 1 1 d . . . . .
C12 C 0.8087(4) 0.8416(4) 0.8585(2) 0.0404(11) Uani 1 1 d . . . . .
C33 C 0.5844(5) 0.4742(5) 0.7000(2) 0.0471(12) Uani 1 1 d . . . . .
H33 H 0.508245 0.452112 0.711221 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1320(6) 0.2066(5) 0.7552(3) 0.0547(15) Uani 1 1 d . . . . .
H38 H 0.141627 0.142090 0.750300 0.066 Uiso 1 1 calc R U . . .
C27 C 0.6915(5) 0.6696(6) 0.5882(2) 0.0532(14) Uani 1 1 d . . . . .
H27 H 0.724912 0.671350 0.553434 0.064 Uiso 1 1 calc R U . . .
C41 C 0.0983(5) 0.3977(4) 0.7717(2) 0.0449(12) Uani 1 1 d . . . . .
C26 C 0.6614(5) 0.5783(5) 0.6163(2) 0.0502(13) Uani 1 1 d . . . . .
H26 H 0.673931 0.518695 0.600210 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6131(4) 0.8627(4) 0.6875(2) 0.0439(12) Uani 1 1 d . . . . .
H30 H 0.573276 0.848913 0.722578 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7419(4) 0.7812(4) 0.8035(2) 0.0407(11) Uani 1 1 d . . . . .
H13 H 0.777089 0.771838 0.770766 0.049 Uiso 1 1 calc R U . . .
C16 C 0.9377(5) 0.8866(6) 0.8624(3) 0.0553(15) Uani 1 1 d . U . . .
C8 C 0.5237(5) 0.9054(5) 0.9444(3) 0.0494(13) Uani 1 1 d . . . . .
H8A H 0.487649 0.890505 0.903857 0.074 Uiso 1 1 calc R U . . .
H8B H 0.586772 0.978369 0.952424 0.074 Uiso 1 1 calc R U . . .
H8C H 0.470111 0.901695 0.971405 0.074 Uiso 1 1 calc R U . . .
C69 C 0.2988(6) 0.3930(5) 0.6195(3) 0.0544(14) Uani 1 1 d . . . . .
H69 H 0.276576 0.326431 0.634029 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6354(5) 0.8503(5) 1.0156(2) 0.0490(13) Uani 1 1 d . . . . .
H9A H 0.585973 0.843196 1.045435 0.073 Uiso 1 1 calc R U . . .
H9B H 0.693205 0.925778 1.021037 0.073 Uiso 1 1 calc R U . . .
H9C H 0.670174 0.801689 1.019456 0.073 Uiso 1 1 calc R U . . .
C45 C 0.3409(5) 0.3124(5) 0.7924(3) 0.0478(12) Uani 1 1 d . . . . .
H45 H 0.399312 0.388981 0.794604 0.057 Uiso 1 1 calc R U . . .
C62 C 0.2782(5) 0.7736(5) 0.7540(2) 0.0455(12) Uani 1 1 d . . . . .
H62A H 0.252713 0.746113 0.790305 0.055 Uiso 1 1 calc R U . . .
H62B H 0.214963 0.776676 0.731030 0.055 Uiso 1 1 calc R U . . .
C42 C 0.0751(5) 0.4973(5) 0.7818(3) 0.0568(15) Uani 1 1 d . . . . .
H42 H 0.148361 0.563645 0.792804 0.068 Uiso 1 1 calc R U . . .
C67 C 0.3821(5) 0.5062(5) 0.5467(3) 0.0531(14) Uani 1 1 d . . . . .
H67 H 0.417359 0.516358 0.512443 0.064 Uiso 1 1 calc R U . . .
C35 C 0.6655(7) 0.5000(6) 0.7577(3) 0.0615(16) Uani 1 1 d . . . . .
H35A H 0.739229 0.512762 0.747894 0.092 Uiso 1 1 calc R U . . .
H35B H 0.637154 0.438227 0.778681 0.092 Uiso 1 1 calc R U . . .
H35C H 0.671117 0.565306 0.782566 0.092 Uiso 1 1 calc R U . . .
C47 C 0.3656(7) 0.2364(5) 0.7455(3) 0.0590(16) Uani 1 1 d . . . . .
H47A H 0.313182 0.160213 0.745144 0.088 Uiso 1 1 calc R U . . .
H47B H 0.441816 0.246641 0.755636 0.088 Uiso 1 1 calc R U . . .
H47C H 0.357170 0.255104 0.706646 0.088 Uiso 1 1 calc R U . . .
C20 C 0.2722(6) 0.4672(5) 1.0219(3) 0.0552(15) Uani 1 1 d . . . . .
C40 C 0.0075(5) 0.2921(5) 0.7491(3) 0.0579(16) Uani 1 1 d . . . . .
H40 H -0.065019 0.285501 0.739159 0.069 Uiso 1 1 calc R U . . .
C31 C 0.5469(5) 0.8956(5) 0.6422(3) 0.0531(15) Uani 1 1 d . . . . .
H31A H 0.584939 0.909996 0.607533 0.080 Uiso 1 1 calc R U . . .
H31B H 0.542595 0.961470 0.660108 0.080 Uiso 1 1 calc R U . . .
H31C H 0.471588 0.836138 0.630492 0.080 Uiso 1 1 calc R U . . .
C39 C 0.0254(6) 0.1993(5) 0.7417(3) 0.0621(17) Uani 1 1 d . . . . .
H39 H -0.035667 0.130099 0.727283 0.075 Uiso 1 1 calc R U . . .
C32 C 0.7313(6) 0.9611(5) 0.7076(3) 0.0604(16) Uani 1 1 d . . . . .
H32A H 0.772148 0.943495 0.738057 0.091 Uiso 1 1 calc R U . . .
H32B H 0.723362 1.026020 0.723419 0.091 Uiso 1 1 calc R U . . .
H32C H 0.772260 0.975142 0.673952 0.091 Uiso 1 1 calc R U . . .
C68 C 0.3541(6) 0.4087(6) 0.5695(3) 0.0590(16) Uani 1 1 d . . . . .
H68 H 0.372426 0.354322 0.551430 0.071 Uiso 1 1 calc R U . . .
C34 C 0.5814(7) 0.3729(6) 0.6599(3) 0.0615(16) Uani 1 1 d . . . . .
H34A H 0.530150 0.354984 0.623597 0.092 Uiso 1 1 calc R U . . .
H34B H 0.556034 0.310595 0.680585 0.092 Uiso 1 1 calc R U . . .
H34C H 0.656180 0.389856 0.650337 0.092 Uiso 1 1 calc R U . . .
C63 C 0.3741(5) 0.8911(5) 0.7713(3) 0.0515(13) Uani 1 1 d . . . . .
H63A H 0.395631 0.921786 0.735191 0.062 Uiso 1 1 calc R U . . .
H63B H 0.439648 0.888321 0.791825 0.062 Uiso 1 1 calc R U . . .
C56 C 0.0455(6) 0.8552(6) 0.5986(3) 0.0611(17) Uani 1 1 d . . . . .
C52 C 0.2659(6) 0.9593(6) 0.5419(3) 0.0627(18) Uani 1 1 d . . . . .
C46 C 0.3508(6) 0.2779(6) 0.8540(3) 0.0604(16) Uani 1 1 d . . . . .
H46A H 0.352640 0.334031 0.884945 0.091 Uiso 1 1 calc R U . . .
H46B H 0.419331 0.269859 0.860439 0.091 Uiso 1 1 calc R U . . .
H46C H 0.286554 0.208393 0.855045 0.091 Uiso 1 1 calc R U . . .
C44 C 0.0136(6) 0.5106(7) 0.7258(4) 0.075(2) Uani 1 1 d . . . . .
H44A H 0.054269 0.509132 0.692656 0.113 Uiso 1 1 calc R U . . .
H44B H 0.009990 0.580278 0.732911 0.113 Uiso 1 1 calc R U . . .
H44C H -0.061943 0.450770 0.716759 0.113 Uiso 1 1 calc R U . . .
C55 C 0.2283(7) 1.0439(7) 0.5207(4) 0.080(3) Uani 1 1 d . . . . .
H55A H 0.192338 1.067001 0.550991 0.120 Uiso 1 1 calc R U . . .
H55B H 0.175560 1.009763 0.484307 0.120 Uiso 1 1 calc R U . . .
H55C H 0.293452 1.107500 0.513484 0.120 Uiso 1 1 calc R U . . .
C64 C 0.3408(7) 0.9681(6) 0.8119(3) 0.0659(17) Uani 1 1 d . . . . .
H64A H 0.277000 0.972556 0.791424 0.099 Uiso 1 1 calc R U . . .
H64B H 0.403706 1.040979 0.821711 0.099 Uiso 1 1 calc R U . . .
H64C H 0.320698 0.938846 0.848041 0.099 Uiso 1 1 calc R U . . .
C48 C 0.0706(7) 0.7301(7) 0.4810(3) 0.0694(19) Uani 1 1 d . . . . .
C17 C 0.9807(6) 0.9583(8) 0.8184(4) 0.084(2) Uani 1 1 d . U . . .
H17A H 0.938931 0.920001 0.779475 0.126 Uiso 1 1 calc R U . . .
H17B H 1.059674 0.977545 0.817874 0.126 Uiso 1 1 calc R U . . .
H17C H 0.971968 1.024822 0.828736 0.126 Uiso 1 1 calc R U . . .
C19 C 1.0001(6) 0.9381(8) 0.9245(3) 0.082(3) Uani 1 1 d . . . . .
H19A H 0.988671 1.001966 0.938379 0.123 Uiso 1 1 calc R U . . .
H19B H 1.079708 0.960615 0.924244 0.123 Uiso 1 1 calc R U . . .
H19C H 0.971849 0.884869 0.950830 0.123 Uiso 1 1 calc R U . . .
C54 C 0.3494(7) 1.0163(7) 0.5996(4) 0.080(2) Uani 1 1 d . . . . .
H54A H 0.416957 1.075878 0.591252 0.119 Uiso 1 1 calc R U . . .
H54B H 0.368660 0.963264 0.615694 0.119 Uiso 1 1 calc R U . . .
H54C H 0.315144 1.045569 0.628294 0.119 Uiso 1 1 calc R U . . .
C57 C -0.0202(6) 0.7544(7) 0.6285(4) 0.078(2) Uani 1 1 d . . . . .
H57A H -0.075164 0.766853 0.649543 0.117 Uiso 1 1 calc R U . . .
H57B H 0.031791 0.744507 0.656167 0.117 Uiso 1 1 calc R U . . .
H57C H -0.058359 0.688902 0.598314 0.117 Uiso 1 1 calc R U . . .
C58 C -0.0362(6) 0.8853(7) 0.5630(4) 0.077(2) Uani 1 1 d . . . . .
H58A H -0.078404 0.826824 0.529560 0.115 Uiso 1 1 calc R U . . .
H58B H 0.006023 0.953416 0.548708 0.115 Uiso 1 1 calc R U . . .
H58C H -0.087603 0.894625 0.588287 0.115 Uiso 1 1 calc R U . . .
C43 C 0.0081(7) 0.4907(7) 0.8339(4) 0.075(2) Uani 1 1 d . . . . .
H43A H -0.060307 0.421845 0.826280 0.113 Uiso 1 1 calc R U . . .
H43B H -0.010915 0.551821 0.838370 0.113 Uiso 1 1 calc R U . . .
H43C H 0.053139 0.494284 0.870025 0.113 Uiso 1 1 calc R U . . .
C51 C 0.1450(9) 0.6750(8) 0.4567(4) 0.088(3) Uani 1 1 d . . . . .
H51A H 0.173211 0.649204 0.488662 0.131 Uiso 1 1 calc R U . . .
H51B H 0.207707 0.728657 0.441253 0.131 Uiso 1 1 calc R U . . .
H51C H 0.099755 0.613215 0.425340 0.131 Uiso 1 1 calc R U . . .
C50 C -0.0415(8) 0.6343(7) 0.4919(4) 0.092(3) Uani 1 1 d . . . . .
H50A H -0.068335 0.574302 0.458523 0.138 Uiso 1 1 calc R U . . .
H50B H -0.097579 0.661016 0.496253 0.138 Uiso 1 1 calc R U . . .
H50C H -0.028078 0.608407 0.527811 0.138 Uiso 1 1 calc R U . . .
C53 C 0.3362(7) 0.9351(9) 0.4972(4) 0.090(3) Uani 1 1 d . . . . .
H53A H 0.291570 0.906394 0.458218 0.135 Uiso 1 1 calc R U . . .
H53B H 0.358510 0.881255 0.509471 0.135 Uiso 1 1 calc R U . . .
H53C H 0.402629 1.002560 0.495749 0.135 Uiso 1 1 calc R U . . .
C18 C 0.9655(7) 0.7846(7) 0.8439(4) 0.074(2) Uani 1 1 d . . . . .
H18A H 0.937192 0.732375 0.870676 0.110 Uiso 1 1 calc R U . . .
H18B H 1.046210 0.811314 0.846093 0.110 Uiso 1 1 calc R U . . .
H18C H 0.929870 0.748676 0.803624 0.110 Uiso 1 1 calc R U . . .
C23 C 0.3702(7) 0.4522(7) 1.0569(4) 0.074(2) Uani 1 1 d . . . . .
H23A H 0.403592 0.420015 1.029180 0.111 Uiso 1 1 calc R U . . .
H23B H 0.339785 0.403971 1.085403 0.111 Uiso 1 1 calc R U . . .
H23C H 0.427014 0.523343 1.077555 0.111 Uiso 1 1 calc R U . . .
C21 C 0.1838(8) 0.3496(7) 0.9964(4) 0.087(3) Uani 1 1 d . . . . .
H21A H 0.123122 0.351856 0.971435 0.131 Uiso 1 1 calc R U . . .
H21B H 0.154238 0.310879 1.028586 0.131 Uiso 1 1 calc R U . . .
H21C H 0.217963 0.311537 0.972986 0.131 Uiso 1 1 calc R U . . .
C49 C 0.0416(9) 0.7887(10) 0.4315(4) 0.101(3) Uani 1 1 d . . . . .
H49A H 0.110649 0.841691 0.420416 0.151 Uiso 1 1 calc R U . . .
H49B H -0.000623 0.826297 0.446836 0.151 Uiso 1 1 calc R U . . .
H49C H -0.003131 0.733941 0.397001 0.151 Uiso 1 1 calc R U . . .
C22 C 0.2327(10) 0.5282(8) 1.0652(4) 0.098(3) Uani 1 1 d . . . . .
H22A H 0.293244 0.601099 1.080163 0.147 Uiso 1 1 calc R U . . .
H22B H 0.209755 0.488559 1.097833 0.147 Uiso 1 1 calc R U . . .
H22C H 0.169370 0.534757 1.045662 0.147 Uiso 1 1 calc R U . . .
C59 C 0.1124(8) 0.9508(8) 0.6510(4) 0.082(2) Uani 1 1 d . . . . .
H59A H 0.061926 0.955208 0.678374 0.123 Uiso 1 1 calc R U . . .
H59B H 0.146890 1.019471 0.636081 0.123 Uiso 1 1 calc R U . . .
H59C H 0.170474 0.937491 0.671477 0.123 Uiso 1 1 calc R U . . .
C1A C 0.825(3) 1.157(3) 0.7992(10) 0.096(8) Uani 0.271(14) 1 d D U P A 1
H1AA H 0.771127 1.105276 0.765885 0.144 Uiso 0.271(14) 1 calc R U P A 1
H1AB H 0.846462 1.231589 0.792236 0.144 Uiso 0.271(14) 1 calc R U P A 1
H1AC H 0.890550 1.144041 0.803335 0.144 Uiso 0.271(14) 1 calc R U P A 1
C1B C 0.7705(19) 1.141(2) 0.8559(8) 0.067(5) Uani 0.271(14) 1 d D U P A 1
H1BA H 0.746852 1.065037 0.861770 0.081 Uiso 0.271(14) 1 calc R U P A 1
H1BB H 0.702824 1.152466 0.850686 0.081 Uiso 0.271(14) 1 calc R U P A 1
C1C C 0.8481(16) 1.2196(18) 0.9124(7) 0.059(5) Uani 0.271(14) 1 d D U P A 1
H1CA H 0.875051 1.295885 0.905999 0.071 Uiso 0.271(14) 1 calc R U P A 1
H1CB H 0.913648 1.205487 0.919208 0.071 Uiso 0.271(14) 1 calc R U P A 1
C1D C 0.7882(15) 1.2058(17) 0.9687(7) 0.058(5) Uani 0.271(14) 1 d D U P A 1
H1DA H 0.730071 1.231209 0.964996 0.070 Uiso 0.271(14) 1 calc R U P A 1
H1DB H 0.751729 1.127822 0.972382 0.070 Uiso 0.271(14) 1 calc R U P A 1
C1E C 0.8745(16) 1.273(2) 1.0248(8) 0.061(5) Uani 0.271(14) 1 d D U P A 1
H1EA H 0.912757 1.351033 1.021058 0.073 Uiso 0.271(14) 1 calc R U P A 1
H1EB H 0.931146 1.246154 1.029803 0.073 Uiso 0.271(14) 1 calc R U P A 1
C1F C 0.810(2) 1.260(3) 1.0794(10) 0.067(6) Uani 0.271(14) 1 d D U P A 1
H1FA H 0.862266 1.301369 1.115083 0.100 Uiso 0.271(14) 1 calc R U P A 1
H1FB H 0.754139 1.287024 1.074145 0.100 Uiso 0.271(14) 1 calc R U P A 1
H1FC H 0.772458 1.182543 1.082856 0.100 Uiso 0.271(14) 1 calc R U P A 1
C1G C 0.792(2) 1.218(2) 1.0481(13) 0.170(7) Uani 0.729(14) 1 d . U P A 2
H1GA H 0.717723 1.213777 1.039040 0.256 Uiso 0.729(14) 1 calc R U P A 2
H1GB H 0.827542 1.264238 1.086482 0.256 Uiso 0.729(14) 1 calc R U P A 2
H1GC H 0.785413 1.145026 1.048855 0.256 Uiso 0.729(14) 1 calc R U P A 2
C71 C 0.844(3) 1.255(2) 1.0131(14) 0.170(6) Uani 0.729(14) 1 d . U P A 2
H71A H 0.922931 1.287390 1.031685 0.204 Uiso 0.729(14) 1 calc R U P A 2
H71B H 0.829457 1.316769 1.005376 0.204 Uiso 0.729(14) 1 calc R U P A 2
C1H C 0.838(2) 1.1833(18) 0.9450(12) 0.161(5) Uani 0.729(14) 1 d . U P A 2
H1HA H 0.914580 1.196158 0.940013 0.194 Uiso 0.729(14) 1 calc R U P A 2
H1HB H 0.795131 1.104839 0.946572 0.194 Uiso 0.729(14) 1 calc R U P A 2
C1I C 0.791(2) 1.2029(18) 0.8930(13) 0.160(5) Uani 0.729(14) 1 d . U P A 2
H1IA H 0.855835 1.227459 0.871181 0.192 Uiso 0.729(14) 1 calc R U P A 2
H1IB H 0.786203 1.270489 0.908223 0.192 Uiso 0.729(14) 1 calc R U P A 2
C1J C 0.692(2) 1.1501(18) 0.8414(12) 0.159(5) Uani 0.729(14) 1 d . U P A 2
H1JA H 0.697935 1.086221 0.820331 0.191 Uiso 0.729(14) 1 calc R U P A 2
H1JB H 0.623737 1.120813 0.859829 0.191 Uiso 0.729(14) 1 calc R U P A 2
C1K C 0.6749(17) 1.1970(14) 0.8035(10) 0.131(5) Uani 0.729(14) 1 d . U P A 2
H1KA H 0.718149 1.194341 0.771668 0.196 Uiso 0.729(14) 1 calc R U P A 2
H1KB H 0.697092 1.273206 0.820431 0.196 Uiso 0.729(14) 1 calc R U P A 2
H1KC H 0.595498 1.161257 0.787867 0.196 Uiso 0.729(14) 1 calc R U P A 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 P1 2.2073(14) . ?
Cu1 C60 1.919(4) . ?
Al1 O1 1.950(3) . ?
Al1 N2 1.898(4) . ?
Al1 N1 1.906(4) . ?
Al1 C61 1.974(4) . ?
P1 C56 1.908(7) . ?
P1 C52 1.890(7) . ?
P1 C48 1.888(7) . ?
O1 C15 1.417(5) . ?
O1 C6 1.412(5) . ?
N2 C14 1.402(6) . ?
N2 C24 1.447(6) . ?
N1 C1 1.394(6) . ?
N1 C36 1.442(5) . ?
C15 C10 1.369(6) . ?
C15 C14 1.387(7) . ?
C10 C11 1.409(7) . ?
C10 C7 1.546(7) . ?
C60 C65 1.477(8) . ?
C60 C61 1.361(7) . ?
C65 C66 1.396(7) . ?
C65 C70 1.397(7) . ?
C14 C13 1.396(7) . ?
C1 C6 1.394(6) . ?
C1 C2 1.396(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(7) . ?
C61 C62 1.521(8) . ?
C6 C5 1.374(7) . ?
C36 C37 1.413(7) . ?
C36 C41 1.413(8) . ?
C24 C25 1.403(8) . ?
C24 C29 1.418(7) . ?
C66 H66 0.9300 . ?
C66 C67 1.382(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(6) . ?
C4 C3 1.415(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.403(7) . ?
C28 C27 1.364(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(7) . ?
C5 C7 1.531(7) . ?
C70 H70 0.9300 . ?
C70 C69 1.374(9) . ?
C25 C33 1.527(7) . ?
C25 C26 1.399(8) . ?
C7 C8 1.535(8) . ?
C7 C9 1.530(7) . ?
C37 C38 1.398(7) . ?
C37 C45 1.513(8) . ?
C3 C20 1.548(7) . ?
C29 C30 1.514(8) . ?
C12 C13 1.402(7) . ?
C12 C16 1.531(8) . ?
C33 H33 0.9800 . ?
C33 C35 1.529(8) . ?
C33 C34 1.534(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.376(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.379(9) . ?
C41 C42 1.503(9) . ?
C41 C40 1.409(8) . ?
C26 H26 0.9300 . ?
C30 H30 0.9800 . ?
C30 C31 1.530(7) . ?
C30 C32 1.536(8) . ?
C13 H13 0.9300 . ?
C16 C17 1.453(9) . ?
C16 C19 1.498(9) . ?
C16 C18 1.594(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C69 H69 0.9300 . ?
C69 C68 1.384(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C45 H45 0.9800 . ?
C45 C47 1.539(9) . ?
C45 C46 1.544(8) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.521(8) . ?
C42 H42 0.9800 . ?
C42 C44 1.529(10) . ?
C42 C43 1.518(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.386(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C20 C23 1.568(10) . ?
C20 C21 1.514(10) . ?
C20 C22 1.475(11) . ?
C40 H40 0.9300 . ?
C40 C39 1.369(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C39 H39 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C68 H68 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.534(9) . ?
C56 C57 1.537(9) . ?
C56 C58 1.522(9) . ?
C56 C59 1.531(12) . ?
C52 C55 1.546(8) . ?
C52 C54 1.526(11) . ?
C52 C53 1.523(12) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C48 C51 1.563(13) . ?
C48 C50 1.550(12) . ?
C48 C49 1.569(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C1B 1.513(13) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C1C 1.533(12) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1C C1D 1.541(12) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1D C1E 1.533(12) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C1E C1F 1.542(13) . ?
C1F H1FA 0.9600 . ?
C1F H1FB 0.9600 . ?
C1F H1FC 0.9600 . ?
C1G H1GA 0.9600 . ?
C1G H1GB 0.9600 . ?
C1G H1GC 0.9600 . ?
C1G C71 1.11(3) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C1H 1.70(4) . ?
C1H H1HA 0.9700 . ?
C1H H1HB 0.9700 . ?
C1H C1I 1.40(3) . ?
C1I H1IA 0.9700 . ?
C1I H1IB 0.9700 . ?
C1I C1J 1.53(3) . ?
C1J H1JA 0.9700 . ?
C1J H1JB 0.9700 . ?
C1J C1K 1.20(3) . ?
C1K H1KA 0.9600 . ?
C1K H1KB 0.9600 . ?
C1K H1KC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C60 Cu1 P1 178.89(17) . . ?
O1 Al1 C61 108.42(19) . . ?
N2 Al1 O1 84.01(16) . . ?
N2 Al1 N1 127.28(18) . . ?
N2 Al1 C61 116.94(18) . . ?
N1 Al1 O1 82.92(15) . . ?
N1 Al1 C61 115.66(19) . . ?
C56 P1 Cu1 107.30(19) . . ?
C52 P1 Cu1 110.76(19) . . ?
C52 P1 C56 109.0(3) . . ?
C48 P1 Cu1 109.3(2) . . ?
C48 P1 C56 109.6(4) . . ?
C48 P1 C52 110.8(3) . . ?
C15 O1 Al1 112.6(3) . . ?
C6 O1 Al1 113.8(3) . . ?
C6 O1 C15 111.3(3) . . ?
C14 N2 Al1 113.5(3) . . ?
C14 N2 C24 114.0(4) . . ?
C24 N2 Al1 130.0(3) . . ?
C1 N1 Al1 114.4(3) . . ?
C1 N1 C36 115.9(4) . . ?
C36 N1 Al1 129.1(3) . . ?
C10 C15 O1 118.9(4) . . ?
C10 C15 C14 127.2(4) . . ?
C14 C15 O1 113.7(4) . . ?
C15 C10 C11 115.7(5) . . ?
C15 C10 C7 116.9(4) . . ?
C11 C10 C7 127.4(4) . . ?
C65 C60 Cu1 118.2(3) . . ?
C61 C60 Cu1 124.5(4) . . ?
C61 C60 C65 117.2(4) . . ?
C66 C65 C60 121.6(4) . . ?
C66 C65 C70 117.0(5) . . ?
C70 C65 C60 121.5(5) . . ?
C15 C14 N2 116.2(4) . . ?
C15 C14 C13 115.1(4) . . ?
C13 C14 N2 128.7(5) . . ?
N1 C1 C2 129.3(4) . . ?
C6 C1 N1 115.8(4) . . ?
C6 C1 C2 114.8(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C60 C61 Al1 119.6(4) . . ?
C60 C61 C62 121.3(4) . . ?
C62 C61 Al1 119.1(3) . . ?
C1 C6 O1 113.0(4) . . ?
C5 C6 O1 119.4(4) . . ?
C5 C6 C1 127.3(4) . . ?
C37 C36 N1 119.3(4) . . ?
C41 C36 N1 119.7(4) . . ?
C41 C36 C37 120.9(4) . . ?
C25 C24 N2 120.7(4) . . ?
C25 C24 C29 120.6(5) . . ?
C29 C24 N2 118.6(5) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.4(5) . . ?
C67 C66 H66 119.3 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C6 C5 C4 115.5(4) . . ?
C6 C5 C7 116.5(4) . . ?
C4 C5 C7 128.0(4) . . ?
C65 C70 H70 119.0 . . ?
C69 C70 C65 122.1(6) . . ?
C69 C70 H70 119.0 . . ?
C24 C25 C33 122.2(5) . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 C33 118.8(5) . . ?
C5 C7 C10 106.2(4) . . ?
C5 C7 C8 108.6(4) . . ?
C8 C7 C10 108.6(4) . . ?
C9 C7 C10 112.0(4) . . ?
C9 C7 C5 112.1(4) . . ?
C9 C7 C8 109.2(5) . . ?
C36 C37 C45 122.8(4) . . ?
C38 C37 C36 118.0(5) . . ?
C38 C37 C45 119.1(5) . . ?
C4 C3 C20 118.8(5) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 C20 121.2(5) . . ?
C24 C29 C30 124.1(4) . . ?
C28 C29 C24 117.7(5) . . ?
C28 C29 C30 118.2(5) . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 C16 122.0(5) . . ?
C13 C12 C16 118.0(5) . . ?
C25 C33 H33 107.2 . . ?
C25 C33 C35 113.0(5) . . ?
C25 C33 C34 113.7(5) . . ?
C35 C33 H33 107.2 . . ?
C35 C33 C34 108.3(5) . . ?
C34 C33 H33 107.2 . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.1(6) . . ?
C39 C38 H38 119.4 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.7(5) . . ?
C26 C27 H27 119.6 . . ?
C36 C41 C42 122.6(5) . . ?
C40 C41 C36 118.2(6) . . ?
C40 C41 C42 119.2(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C29 C30 H30 108.2 . . ?
C29 C30 C31 113.4(5) . . ?
C29 C30 C32 110.2(5) . . ?
C31 C30 H30 108.2 . . ?
C31 C30 C32 108.5(4) . . ?
C32 C30 H30 108.2 . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C12 C16 C18 108.3(5) . . ?
C17 C16 C12 110.8(5) . . ?
C17 C16 C19 113.4(6) . . ?
C17 C16 C18 105.0(7) . . ?
C19 C16 C12 113.7(5) . . ?
C19 C16 C18 104.8(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C70 C69 H69 120.1 . . ?
C70 C69 C68 119.8(6) . . ?
C68 C69 H69 120.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C37 C45 H45 108.1 . . ?
C37 C45 C47 112.4(5) . . ?
C37 C45 C46 111.5(5) . . ?
C47 C45 H45 108.1 . . ?
C47 C45 C46 108.4(5) . . ?
C46 C45 H45 108.1 . . ?
C61 C62 H62A 108.5 . . ?
C61 C62 H62B 108.5 . . ?
C61 C62 C63 114.9(5) . . ?
H62A C62 H62B 107.5 . . ?
C63 C62 H62A 108.5 . . ?
C63 C62 H62B 108.5 . . ?
C41 C42 H42 107.8 . . ?
C41 C42 C44 112.8(6) . . ?
C41 C42 C43 109.9(5) . . ?
C44 C42 H42 107.8 . . ?
C43 C42 H42 107.8 . . ?
C43 C42 C44 110.6(6) . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.1(6) . . ?
C68 C67 H67 120.0 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C3 C20 C23 108.0(5) . . ?
C21 C20 C3 111.9(5) . . ?
C21 C20 C23 104.4(7) . . ?
C22 C20 C3 110.9(5) . . ?
C22 C20 C23 107.3(7) . . ?
C22 C20 C21 113.9(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.5(6) . . ?
C39 C40 H40 119.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C69 C68 C67 119.5(6) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
C62 C63 C64 112.4(5) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C57 C56 P1 107.9(5) . . ?
C58 C56 P1 115.9(6) . . ?
C58 C56 C57 110.5(6) . . ?
C58 C56 C59 108.0(7) . . ?
C59 C56 P1 109.4(5) . . ?
C59 C56 C57 104.6(7) . . ?
C55 C52 P1 116.3(5) . . ?
C54 C52 P1 109.2(5) . . ?
C54 C52 C55 108.0(7) . . ?
C53 C52 P1 109.5(6) . . ?
C53 C52 C55 108.7(6) . . ?
C53 C52 C54 104.3(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C51 C48 P1 107.8(5) . . ?
C51 C48 C49 108.9(7) . . ?
C50 C48 P1 109.4(5) . . ?
C50 C48 C51 106.6(7) . . ?
C50 C48 C49 108.4(7) . . ?
C49 C48 P1 115.4(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1A C1B H1BA 108.7 . . ?
C1A C1B H1BB 108.7 . . ?
C1A C1B C1C 114.4(16) . . ?
H1BA C1B H1BB 107.6 . . ?
C1C C1B H1BA 108.7 . . ?
C1C C1B H1BB 108.7 . . ?
C1B C1C H1CA 109.0 . . ?
C1B C1C H1CB 109.0 . . ?
C1B C1C C1D 113.0(14) . . ?
H1CA C1C H1CB 107.8 . . ?
C1D C1C H1CA 109.0 . . ?
C1D C1C H1CB 109.0 . . ?
C1C C1D H1DA 109.6 . . ?
C1C C1D H1DB 109.6 . . ?
H1DA C1D H1DB 108.1 . . ?
C1E C1D C1C 110.3(14) . . ?
C1E C1D H1DA 109.6 . . ?
C1E C1D H1DB 109.6 . . ?
C1D C1E H1EA 110.1 . . ?
C1D C1E H1EB 110.1 . . ?
C1D C1E C1F 108.1(14) . . ?
H1EA C1E H1EB 108.4 . . ?
C1F C1E H1EA 110.1 . . ?
C1F C1E H1EB 110.1 . . ?
C1E C1F H1FA 109.5 . . ?
C1E C1F H1FB 109.5 . . ?
C1E C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C71 C1G H1GA 109.5 . . ?
C71 C1G H1GB 109.5 . . ?
C71 C1G H1GC 109.5 . . ?
C1G C71 H71A 106.2 . . ?
C1G C71 H71B 106.2 . . ?
C1G C71 C1H 124(3) . . ?
H71A C71 H71B 106.4 . . ?
C1H C71 H71A 106.2 . . ?
C1H C71 H71B 106.2 . . ?
C71 C1H H1HA 107.2 . . ?
C71 C1H H1HB 107.2 . . ?
H1HA C1H H1HB 106.8 . . ?
C1I C1H C71 121(3) . . ?
C1I C1H H1HA 107.2 . . ?
C1I C1H H1HB 107.2 . . ?
C1H C1I H1IA 101.0 . . ?
C1H C1I H1IB 101.0 . . ?
C1H C1I C1J 144(2) . . ?
H1IA C1I H1IB 104.5 . . ?
C1J C1I H1IA 101.0 . . ?
C1J C1I H1IB 101.0 . . ?
C1I C1J H1JA 106.0 . . ?
C1I C1J H1JB 106.0 . . ?
H1JA C1J H1JB 106.3 . . ?
C1K C1J C1I 125(2) . . ?
C1K C1J H1JA 106.0 . . ?
C1K C1J H1JB 106.0 . . ?
C1J C1K H1KA 109.5 . . ?
C1J C1K H1KB 109.5 . . ?
C1J C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C52 C55 -163.4(6) . . . . ?
Cu1 P1 C52 C54 -40.9(6) . . . . ?
Cu1 P1 C52 C53 72.8(5) . . . . ?
Cu1 P1 C48 C51 -44.0(6) . . . . ?
Cu1 P1 C48 C50 71.6(6) . . . . ?
Cu1 P1 C48 C49 -165.9(6) . . . . ?
Cu1 C60 C65 C66 43.9(6) . . . . ?
Cu1 C60 C65 C70 -136.2(4) . . . . ?
Cu1 C60 C61 Al1 -171.9(2) . . . . ?
Cu1 C60 C61 C62 7.9(7) . . . . ?
Al1 O1 C15 C10 -172.7(3) . . . . ?
Al1 O1 C15 C14 1.8(4) . . . . ?
Al1 O1 C6 C1 -1.8(5) . . . . ?
Al1 O1 C6 C5 172.1(4) . . . . ?
Al1 N2 C14 C15 1.6(5) . . . . ?
Al1 N2 C14 C13 179.6(4) . . . . ?
Al1 N2 C24 C25 -95.6(5) . . . . ?
Al1 N2 C24 C29 87.5(5) . . . . ?
Al1 N1 C1 C6 -2.9(6) . . . . ?
Al1 N1 C1 C2 179.4(4) . . . . ?
Al1 N1 C36 C37 98.2(5) . . . . ?
Al1 N1 C36 C41 -83.0(6) . . . . ?
Al1 C61 C62 C63 80.8(5) . . . . ?
O1 Al1 N2 C14 -0.4(3) . . . . ?
O1 Al1 N2 C24 -161.4(4) . . . . ?
O1 C15 C10 C11 178.9(4) . . . . ?
O1 C15 C10 C7 -0.2(6) . . . . ?
O1 C15 C14 N2 -2.2(6) . . . . ?
O1 C15 C14 C13 179.5(4) . . . . ?
O1 C6 C5 C4 -179.0(4) . . . . ?
O1 C6 C5 C7 0.5(7) . . . . ?
N2 C14 C13 C12 -174.4(5) . . . . ?
N2 C24 C25 C33 0.2(7) . . . . ?
N2 C24 C25 C26 -178.4(5) . . . . ?
N2 C24 C29 C28 178.6(4) . . . . ?
N2 C24 C29 C30 1.3(7) . . . . ?
N1 Al1 N2 C14 -76.8(4) . . . . ?
N1 Al1 N2 C24 122.2(4) . . . . ?
N1 C1 C6 O1 3.0(6) . . . . ?
N1 C1 C6 C5 -170.3(5) . . . . ?
N1 C1 C2 C3 173.0(5) . . . . ?
N1 C36 C37 C38 -179.5(5) . . . . ?
N1 C36 C37 C45 3.5(7) . . . . ?
N1 C36 C41 C42 -1.8(7) . . . . ?
N1 C36 C41 C40 177.6(5) . . . . ?
C15 O1 C6 C1 -130.3(4) . . . . ?
C15 O1 C6 C5 43.6(6) . . . . ?
C15 C10 C11 C12 -1.0(7) . . . . ?
C15 C10 C7 C5 41.1(6) . . . . ?
C15 C10 C7 C8 -75.6(5) . . . . ?
C15 C10 C7 C9 163.7(4) . . . . ?
C15 C14 C13 C12 3.6(7) . . . . ?
C10 C15 C14 N2 171.7(4) . . . . ?
C10 C15 C14 C13 -6.6(7) . . . . ?
C10 C11 C12 C13 -1.4(8) . . . . ?
C10 C11 C12 C16 -179.5(5) . . . . ?
C60 C65 C66 C67 178.8(5) . . . . ?
C60 C65 C70 C69 180.0(5) . . . . ?
C60 C61 C62 C63 -99.1(6) . . . . ?
C65 C60 C61 Al1 5.6(6) . . . . ?
C65 C60 C61 C62 -174.6(4) . . . . ?
C65 C66 C67 C68 0.3(8) . . . . ?
C65 C70 C69 C68 2.1(9) . . . . ?
C14 N2 C24 C25 103.5(5) . . . . ?
C14 N2 C24 C29 -73.5(5) . . . . ?
C14 C15 C10 C11 5.3(7) . . . . ?
C14 C15 C10 C7 -173.9(4) . . . . ?
C1 N1 C36 C37 -91.0(5) . . . . ?
C1 N1 C36 C41 87.8(5) . . . . ?
C1 C6 C5 C4 -6.1(8) . . . . ?
C1 C6 C5 C7 173.4(5) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C1 C2 C3 C20 -176.3(5) . . . . ?
C11 C10 C7 C5 -137.9(5) . . . . ?
C11 C10 C7 C8 105.4(6) . . . . ?
C11 C10 C7 C9 -15.3(7) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C11 C12 C16 C17 -124.3(7) . . . . ?
C11 C12 C16 C19 4.9(9) . . . . ?
C11 C12 C16 C18 121.0(6) . . . . ?
C61 Al1 N2 C14 107.2(3) . . . . ?
C61 Al1 N2 C24 -53.7(5) . . . . ?
C61 C60 C65 C66 -133.8(5) . . . . ?
C61 C60 C65 C70 46.2(7) . . . . ?
C61 C62 C63 C64 -175.5(5) . . . . ?
C6 O1 C15 C10 -43.5(5) . . . . ?
C6 O1 C15 C14 131.0(4) . . . . ?
C6 C1 C2 C3 -4.6(7) . . . . ?
C6 C5 C7 C10 -41.1(6) . . . . ?
C6 C5 C7 C8 75.6(6) . . . . ?
C6 C5 C7 C9 -163.7(5) . . . . ?
C36 N1 C1 C6 -175.1(4) . . . . ?
C36 N1 C1 C2 7.3(8) . . . . ?
C36 C37 C38 C39 0.6(9) . . . . ?
C36 C37 C45 C47 -138.6(5) . . . . ?
C36 C37 C45 C46 99.5(6) . . . . ?
C36 C41 C42 C44 125.0(6) . . . . ?
C36 C41 C42 C43 -111.1(6) . . . . ?
C36 C41 C40 C39 3.2(9) . . . . ?
C24 N2 C14 C15 165.7(4) . . . . ?
C24 N2 C14 C13 -16.3(7) . . . . ?
C24 C25 C33 C35 -71.9(7) . . . . ?
C24 C25 C33 C34 164.2(5) . . . . ?
C24 C25 C26 C27 1.0(8) . . . . ?
C24 C29 C30 C31 -126.5(5) . . . . ?
C24 C29 C30 C32 111.7(5) . . . . ?
C66 C65 C70 C69 0.0(8) . . . . ?
C66 C67 C68 C69 1.8(9) . . . . ?
C4 C5 C7 C10 138.4(5) . . . . ?
C4 C5 C7 C8 -104.9(6) . . . . ?
C4 C5 C7 C9 15.8(8) . . . . ?
C4 C3 C20 C23 -58.1(8) . . . . ?
C4 C3 C20 C21 -172.5(7) . . . . ?
C4 C3 C20 C22 59.2(9) . . . . ?
C28 C29 C30 C31 56.2(6) . . . . ?
C28 C29 C30 C32 -65.7(6) . . . . ?
C28 C27 C26 C25 -0.7(9) . . . . ?
C2 C1 C6 O1 -179.0(4) . . . . ?
C2 C1 C6 C5 7.7(8) . . . . ?
C2 C3 C20 C23 119.0(6) . . . . ?
C2 C3 C20 C21 4.7(9) . . . . ?
C2 C3 C20 C22 -123.6(8) . . . . ?
C5 C4 C3 C2 1.0(8) . . . . ?
C5 C4 C3 C20 178.1(5) . . . . ?
C70 C65 C66 C67 -1.2(7) . . . . ?
C70 C69 C68 C67 -3.0(9) . . . . ?
C25 C24 C29 C28 1.7(7) . . . . ?
C25 C24 C29 C30 -175.7(4) . . . . ?
C7 C10 C11 C12 178.1(5) . . . . ?
C37 C36 C41 C42 177.1(5) . . . . ?
C37 C36 C41 C40 -3.5(7) . . . . ?
C37 C38 C39 C40 -1.0(10) . . . . ?
C3 C4 C5 C6 1.4(8) . . . . ?
C3 C4 C5 C7 -178.1(5) . . . . ?
C29 C24 C25 C33 177.1(5) . . . . ?
C29 C24 C25 C26 -1.5(7) . . . . ?
C29 C28 C27 C26 1.0(9) . . . . ?
C33 C25 C26 C27 -177.6(5) . . . . ?
C38 C37 C45 C47 44.4(7) . . . . ?
C38 C37 C45 C46 -77.5(7) . . . . ?
C27 C28 C29 C24 -1.4(7) . . . . ?
C27 C28 C29 C30 176.1(5) . . . . ?
C41 C36 C37 C38 1.7(7) . . . . ?
C41 C36 C37 C45 -175.4(5) . . . . ?
C41 C40 C39 C38 -1.0(10) . . . . ?
C26 C25 C33 C35 106.7(6) . . . . ?
C26 C25 C33 C34 -17.3(8) . . . . ?
C13 C12 C16 C17 57.6(8) . . . . ?
C13 C12 C16 C19 -173.3(6) . . . . ?
C13 C12 C16 C18 -57.2(7) . . . . ?
C16 C12 C13 C14 178.2(5) . . . . ?
C45 C37 C38 C39 177.8(6) . . . . ?
C42 C41 C40 C39 -177.4(6) . . . . ?
C40 C41 C42 C44 -54.4(7) . . . . ?
C40 C41 C42 C43 69.5(8) . . . . ?
C56 P1 C52 C55 -45.5(7) . . . . ?
C56 P1 C52 C54 77.0(6) . . . . ?
C56 P1 C52 C53 -169.3(5) . . . . ?
C56 P1 C48 C51 -161.4(5) . . . . ?
C56 P1 C48 C50 -45.7(6) . . . . ?
C56 P1 C48 C49 76.8(7) . . . . ?
C52 P1 C48 C51 78.4(6) . . . . ?
C52 P1 C48 C50 -166.0(6) . . . . ?
C52 P1 C48 C49 -43.5(8) . . . . ?
C48 P1 C52 C55 75.1(7) . . . . ?
C48 P1 C52 C54 -162.4(5) . . . . ?
C48 P1 C52 C53 -48.7(6) . . . . ?
C1A C1B C1C C1D 177(3) . . . . ?
C1B C1C C1D C1E 171(2) . . . . ?
C1C C1D C1E C1F 178(2) . . . . ?
C1G C71 C1H C1I 110(4) . . . . ?
C71 C1H C1I C1J -114(4) . . . . ?
C1H C1I C1J C1K 175(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.721
####################################################################### 
# 
# 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_(NON)Al-Et
_database_code_depnum_ccdc_archive 'CCDC 2157975'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2021-09-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H67 Al N2 O, C3 H7'
_chemical_formula_sum            'C52 H74 Al N2 O'
_chemical_formula_weight         770.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H60 Al1 N2 O1'
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0581(5)
_cell_length_b                   13.3038(7)
_cell_length_c                   14.3490(5)
_cell_angle_alpha                99.705(4)
_cell_angle_beta                 104.191(3)
_cell_angle_gamma                98.075(4)
_cell_volume                     2338.58(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11065
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.5480
_cell_measurement_theta_min      4.0670
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23697
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.808
_diffrn_reflns_theta_min         3.556
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  29.00   1.00    5.00    --  -41.11  19.00-120.00   32
  2  ω     -4.00  38.00   1.00    5.00    --  -41.11  19.00 120.00   42
  3  ω    -19.00  30.00   1.00    5.00    --  -41.11  37.00-180.00   49
  4  ω     -5.00  37.00   1.00    5.00    --  -41.11  19.00 -30.00   42
  5  ω    -18.00  28.00   1.00    5.00    --  -41.11  37.00 -90.00   46
  6  ω    -50.00  -9.00   1.00    5.00    --  -41.11 125.00   0.00   41
  7  ω     -4.00  36.00   1.00    5.00    --  -41.11  19.00  30.00   40
  8  ω     18.00  74.00   1.00    5.00    --   41.11 -99.00 -30.00   56
  9  ω     39.00  74.00   1.00    5.00    --   41.11-125.00 -90.00   35
 10  ω     43.00 100.00   1.00    5.00    --   41.11-134.00 150.00   57
 11  ω     58.00  90.00   1.00   21.00    --  112.00 -61.00  90.00   32
 12  ω     36.00  92.00   1.00   21.00    --  112.00-111.00  30.00   56
 13  ω    111.00 169.00   1.00   21.00    --  112.00 111.00-180.00   58
 14  ω     70.00 109.00   1.00   21.00    --  112.00-111.00 -60.00   39
 15  ω     37.00 109.00   1.00   21.00    --  112.00-111.00  60.00   72
 16  ω    132.00 175.00   1.00   21.00    --  112.00  77.00   0.00   43
 17  ω     40.00  71.00   1.00   21.00    --  112.00 -61.00-120.00   31
 18  ω     99.00 149.00   1.00   21.00    --  112.00  45.00  60.00   50
 19  ω    119.00 162.00   1.00   21.00    --  112.00  77.00 120.00   43
 20  ω    109.00 137.00   1.00   21.00    --  112.00 178.00 -90.00   28
 21  ω     52.00 109.00   1.00   21.00    --  112.00-111.00 -90.00   57
 22  ω     67.00  93.00   1.00   21.00    --  112.00 178.00 -90.00   26
 23  ω     37.00  90.00   1.00   21.00    --  112.00-111.00 -30.00   53
 24  ω     40.00  74.00   1.00   21.00    --  112.00 -61.00 -60.00   34
 25  ω     43.00  69.00   1.00   21.00    --  112.00-111.00 150.00   26
 26  ω     84.00 109.00   1.00   21.00    --  112.00-111.00 150.00   25
 27  ω     66.00 109.00   1.00   21.00    --  112.00-111.00 120.00   43
 28  ω     73.00 108.00   1.00   21.00    --  112.00-111.00-150.00   35
 29  ω     91.00 162.00   1.00   21.00    --  112.00  45.00-180.00   71
 30  ω     39.00  64.00   1.00   21.00    --  112.00 -45.00 150.00   25
 31  ω     53.00 109.00   1.00   21.00    --  112.00-111.00   0.00   56
 32  ω     39.00  84.00   1.00   21.00    --  112.00-111.00-120.00   45
 33  ω     75.00 109.00   1.00   21.00    --  112.00-111.00  90.00   34
 34  ω     41.00  70.00   1.00   21.00    --  112.00 -45.00  30.00   29
 35  ω     39.00  64.00   1.00   21.00    --  112.00 -45.00  60.00   25
 36  ω     43.00  69.00   1.00   21.00    --  112.00 -45.00  90.00   26
 37  ω     59.00 168.00   1.00   21.00    --  112.00  15.00 -30.00  109
 38  ω     82.00 133.00   1.00   21.00    --  112.00  15.00 150.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0320660000
_diffrn_orient_matrix_UB_12      -0.0332645000
_diffrn_orient_matrix_UB_13      -0.1129992000
_diffrn_orient_matrix_UB_21      -0.0279152000
_diffrn_orient_matrix_UB_22      0.1074508000
_diffrn_orient_matrix_UB_23      -0.0083355000
_diffrn_orient_matrix_UB_31      0.1164362000
_diffrn_orient_matrix_UB_32      0.0408347000
_diffrn_orient_matrix_UB_33      0.0001105000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7911
_reflns_number_total             9701
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9701
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+0.5412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C22A \\sim C24A \\sim C23A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C21 \\sim C24A \\sim C22A \\sim C23A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
3. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C34(H34), C46(H46), C43(H43), C31(H31)
4.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C102(H10A,H10B), C101(H10C,H10D)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C13(H13), C11(H11), C3(H3), C39(H39), C27(H27), C41(H41), C29(H29),
 C28(H28), C40(H40)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C44(H44A,H44B,H44C), C35(H35A,H35B,
 H35C), C8(H8A,H8B,H8C), C47(H47A,H47B,H47C), C18(H18A,H18B,H18C), C48(H48A,
 H48B,H48C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C45(H45A,H45B,H45C),
 C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C100(H10E,H10F,H10G), C20(H20A,H20B,
 H20C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C),
 C23A(H23D,H23E,H23F), C22A(H22D,H22E,H22F), C24A(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.71367(3) 0.71894(3) 0.70134(3) 0.02158(10) Uani 1 1 d . . . . .
O1 O 0.56858(7) 0.68363(7) 0.60450(6) 0.01973(18) Uani 1 1 d . . . . .
N1 N 0.74350(8) 0.79944(9) 0.61240(8) 0.0212(2) Uani 1 1 d . . . . .
N2 N 0.62987(9) 0.71786(9) 0.78994(8) 0.0232(2) Uani 1 1 d . . . . .
C1 C 0.48381(10) 0.68776(10) 0.64962(9) 0.0202(2) Uani 1 1 d . . . . .
C10 C 0.65624(10) 0.80432(10) 0.53562(9) 0.0202(2) Uani 1 1 d . . . . .
C6 C 0.38079(10) 0.68421(10) 0.59382(9) 0.0206(2) Uani 1 1 d . . . . .
C37 C 0.84802(10) 0.83292(11) 0.59919(10) 0.0230(3) Uani 1 1 d . . . . .
C14 C 0.46023(10) 0.74167(10) 0.46875(9) 0.0205(2) Uani 1 1 d . . . . .
C9 C 0.55943(10) 0.74286(10) 0.53091(9) 0.0195(2) Uani 1 1 d . . . . .
C5 C 0.30412(10) 0.69248(10) 0.64650(10) 0.0229(3) Uani 1 1 d . . . . .
H5 H 0.231561 0.690751 0.612124 0.027 Uiso 1 1 calc R U . . .
C13 C 0.46028(10) 0.80380(11) 0.39960(10) 0.0229(3) Uani 1 1 d . . . . .
H13 H 0.394182 0.805863 0.354552 0.028 Uiso 1 1 calc R U . . .
C2 C 0.51894(10) 0.70529(10) 0.75079(10) 0.0223(3) Uani 1 1 d . . . . .
C7 C 0.36194(10) 0.67401(11) 0.48269(9) 0.0221(3) Uani 1 1 d . . . . .
C11 C 0.65304(10) 0.86356(10) 0.46332(10) 0.0230(3) Uani 1 1 d . . . . .
H11 H 0.717628 0.904372 0.460583 0.028 Uiso 1 1 calc R U . . .
C4 C 0.33214(10) 0.70325(10) 0.74873(10) 0.0236(3) Uani 1 1 d . . . . .
C3 C 0.43926(11) 0.71033(11) 0.80091(10) 0.0249(3) Uani 1 1 d . . . . .
H3 H 0.458275 0.718580 0.870422 0.030 Uiso 1 1 calc R U . . .
C42 C 0.88468(11) 0.76802(12) 0.53112(11) 0.0273(3) Uani 1 1 d . . . . .
C25 C 0.66536(10) 0.71366(12) 0.89207(10) 0.0251(3) Uani 1 1 d . . . . .
C38 C 0.91097(11) 0.92958(11) 0.65185(11) 0.0285(3) Uani 1 1 d . . . . .
C12 C 0.55592(11) 0.86335(11) 0.39515(10) 0.0238(3) Uani 1 1 d . . . . .
C17 C 0.24390(11) 0.71003(11) 0.80264(11) 0.0268(3) Uani 1 1 d . . . . .
C26 C 0.66224(11) 0.61665(13) 0.91912(11) 0.0292(3) Uani 1 1 d . . . . .
C21 C 0.55244(12) 0.92824(12) 0.31579(11) 0.0303(3) Uani 1 1 d . U . . .
C15 C 0.25696(11) 0.70651(14) 0.43573(11) 0.0316(3) Uani 1 1 d . . . . .
H15A H 0.196369 0.661454 0.445973 0.047 Uiso 1 1 calc R U . . .
H15B H 0.248207 0.700179 0.365049 0.047 Uiso 1 1 calc R U . . .
H15C H 0.258925 0.778768 0.466033 0.047 Uiso 1 1 calc R U . . .
C30 C 0.70152(12) 0.80635(13) 0.96356(11) 0.0314(3) Uani 1 1 d . . . . .
C16 C 0.35785(12) 0.55981(12) 0.43495(11) 0.0298(3) Uani 1 1 d . . . . .
H16A H 0.424878 0.538396 0.465110 0.045 Uiso 1 1 calc R U . . .
H16B H 0.349179 0.553330 0.364269 0.045 Uiso 1 1 calc R U . . .
H16C H 0.296895 0.515290 0.445211 0.045 Uiso 1 1 calc R U . . .
C34 C 0.61797(13) 0.51493(13) 0.84412(12) 0.0345(3) Uani 1 1 d . . . . .
H34 H 0.607220 0.531105 0.777205 0.041 Uiso 1 1 calc R U . . .
C46 C 0.87295(12) 1.00207(12) 0.72389(13) 0.0349(3) Uani 1 1 d . . . . .
H46 H 0.817547 0.959643 0.745952 0.042 Uiso 1 1 calc R U . . .
C49 C 0.84275(11) 0.66402(13) 0.75419(11) 0.0306(3) Uani 1 1 d . . . . .
H49A H 0.821392 0.597233 0.772414 0.037 Uiso 1 1 calc R U . . .
H49B H 0.880973 0.650785 0.703009 0.037 Uiso 1 1 calc R U . . .
C43 C 0.82180(12) 0.66110(13) 0.47558(12) 0.0323(3) Uani 1 1 d . . . . .
H43 H 0.760216 0.644341 0.503800 0.039 Uiso 1 1 calc R U . . .
C39 C 1.00936(12) 0.96057(13) 0.63274(14) 0.0390(4) Uani 1 1 d . . . . .
H39 H 1.053295 1.025460 0.668142 0.047 Uiso 1 1 calc R U . . .
C27 C 0.69826(14) 0.61492(15) 1.01879(12) 0.0386(4) Uani 1 1 d . . . . .
H27 H 0.697530 0.550092 1.038290 0.046 Uiso 1 1 calc R U . . .
C41 C 0.98283(12) 0.80337(14) 0.51408(13) 0.0364(3) Uani 1 1 d . . . . .
H41 H 1.007847 0.760886 0.467599 0.044 Uiso 1 1 calc R U . . .
C29 C 0.73616(13) 0.80014(15) 1.06230(11) 0.0389(4) Uani 1 1 d . . . . .
H29 H 0.761007 0.862271 1.111503 0.047 Uiso 1 1 calc R U . . .
C28 C 0.73494(14) 0.70592(16) 1.08950(12) 0.0426(4) Uani 1 1 d . . . . .
H28 H 0.759331 0.703316 1.156941 0.051 Uiso 1 1 calc R U . . .
C44 C 0.89003(14) 0.57717(14) 0.48803(13) 0.0395(4) Uani 1 1 d . . . . .
H44A H 0.947876 0.588463 0.456289 0.059 Uiso 1 1 calc R U . . .
H44B H 0.844660 0.508637 0.457550 0.059 Uiso 1 1 calc R U . . .
H44C H 0.921262 0.580669 0.558221 0.059 Uiso 1 1 calc R U . . .
C31 C 0.69946(16) 0.91151(14) 0.93653(12) 0.0428(4) Uani 1 1 d . . . . .
H31 H 0.683313 0.900785 0.863347 0.051 Uiso 1 1 calc R U . . .
C35 C 0.69423(15) 0.43779(14) 0.85284(14) 0.0423(4) Uani 1 1 d . . . . .
H35A H 0.764552 0.470501 0.848592 0.063 Uiso 1 1 calc R U . . .
H35B H 0.664582 0.376402 0.799330 0.063 Uiso 1 1 calc R U . . .
H35C H 0.702526 0.416935 0.916197 0.063 Uiso 1 1 calc R U . . .
C8 C 0.91830(12) 0.74101(15) 0.84482(13) 0.0393(4) Uani 1 1 d . . . . .
H8A H 0.941262 0.806367 0.826292 0.059 Uiso 1 1 calc R U . . .
H8B H 0.981520 0.711679 0.870670 0.059 Uiso 1 1 calc R U . . .
H8C H 0.880411 0.754184 0.895425 0.059 Uiso 1 1 calc R U . . .
C40 C 1.04409(12) 0.89944(15) 0.56399(15) 0.0417(4) Uani 1 1 d . . . . .
H40 H 1.110124 0.923243 0.550852 0.050 Uiso 1 1 calc R U . . .
C102 C 0.00921(14) 0.49232(15) 0.94912(15) 0.0438(4) Uani 1 1 d . . . . .
H10A H -0.035670 0.532408 0.909332 0.053 Uiso 1 1 calc R U . . .
H10B H 0.085461 0.520988 0.955833 0.053 Uiso 1 1 calc R U . . .
C47 C 0.96339(17) 1.05932(16) 0.81514(15) 0.0513(5) Uani 1 1 d . . . . .
H47A H 1.000045 1.008801 0.845737 0.077 Uiso 1 1 calc R U . . .
H47B H 0.932990 1.098942 0.862133 0.077 Uiso 1 1 calc R U . . .
H47C H 1.015038 1.106860 0.795969 0.077 Uiso 1 1 calc R U . . .
C18 C 0.19749(16) 0.80750(15) 0.78923(16) 0.0470(4) Uani 1 1 d . . . . .
H18A H 0.254746 0.869047 0.817087 0.071 Uiso 1 1 calc R U . . .
H18B H 0.140986 0.811724 0.823016 0.071 Uiso 1 1 calc R U . . .
H18C H 0.166952 0.804254 0.718978 0.071 Uiso 1 1 calc R U . . .
C101 C -0.01685(16) 0.37963(15) 0.89435(16) 0.0489(4) Uani 1 1 d . . . . .
H10C H -0.092145 0.349651 0.889850 0.059 Uiso 1 1 calc R U . . .
H10D H 0.030596 0.339891 0.932042 0.059 Uiso 1 1 calc R U . . .
C48 C 0.81965(15) 1.08076(15) 0.67230(15) 0.0478(4) Uani 1 1 d . . . . .
H48A H 0.871479 1.120696 0.646786 0.072 Uiso 1 1 calc R U . . .
H48B H 0.795962 1.128047 0.719316 0.072 Uiso 1 1 calc R U . . .
H48C H 0.757379 1.043938 0.617768 0.072 Uiso 1 1 calc R U . . .
C33 C 0.80636(18) 0.98748(17) 0.98132(18) 0.0564(5) Uani 1 1 d . . . . .
H33A H 0.822048 1.002344 1.053174 0.085 Uiso 1 1 calc R U . . .
H33B H 0.801815 1.052137 0.957749 0.085 Uiso 1 1 calc R U . . .
H33C H 0.863880 0.956757 0.961809 0.085 Uiso 1 1 calc R U . . .
C36 C 0.50832(15) 0.46401(16) 0.85161(17) 0.0516(5) Uani 1 1 d . . . . .
H36A H 0.517171 0.443189 0.915028 0.077 Uiso 1 1 calc R U . . .
H36B H 0.478207 0.402618 0.798174 0.077 Uiso 1 1 calc R U . . .
H36C H 0.459459 0.513645 0.846434 0.077 Uiso 1 1 calc R U . . .
C45 C 0.77481(17) 0.65778(18) 0.36571(14) 0.0521(5) Uani 1 1 d . . . . .
H45A H 0.726003 0.707296 0.357948 0.078 Uiso 1 1 calc R U . . .
H45B H 0.735075 0.587600 0.332577 0.078 Uiso 1 1 calc R U . . .
H45C H 0.833376 0.676344 0.336507 0.078 Uiso 1 1 calc R U . . .
C19 C 0.15471(16) 0.61523(16) 0.75989(17) 0.0580(6) Uani 1 1 d . . . . .
H19A H 0.120687 0.614540 0.690784 0.087 Uiso 1 1 calc R U . . .
H19B H 0.100877 0.617638 0.796878 0.087 Uiso 1 1 calc R U . . .
H19C H 0.184917 0.552249 0.764366 0.087 Uiso 1 1 calc R U . . .
C32 C 0.60971(17) 0.95873(17) 0.96736(19) 0.0596(6) Uani 1 1 d . . . . .
H32A H 0.540215 0.913000 0.933144 0.089 Uiso 1 1 calc R U . . .
H32B H 0.609670 1.026963 0.950175 0.089 Uiso 1 1 calc R U . . .
H32C H 0.621631 0.966533 1.038560 0.089 Uiso 1 1 calc R U . . .
C100 C -0.00246(18) 0.36815(18) 0.79132(17) 0.0575(5) Uani 1 1 d . . . . .
H10E H -0.051829 0.404530 0.752659 0.086 Uiso 1 1 calc R U . . .
H10F H -0.018125 0.294351 0.759586 0.086 Uiso 1 1 calc R U . . .
H10G H 0.071846 0.398177 0.795323 0.086 Uiso 1 1 calc R U . . .
C20 C 0.28657(16) 0.7168(2) 0.91322(14) 0.0537(5) Uani 1 1 d . . . . .
H20A H 0.314517 0.653950 0.924359 0.081 Uiso 1 1 calc R U . . .
H20B H 0.228125 0.723073 0.944292 0.081 Uiso 1 1 calc R U . . .
H20C H 0.344418 0.777776 0.941852 0.081 Uiso 1 1 calc R U . . .
C24 C 0.4762(2) 1.0048(2) 0.3250(2) 0.0511(7) Uani 0.780(3) 1 d . . P A 1
H24A H 0.402832 0.966091 0.312587 0.077 Uiso 0.780(3) 1 calc R U P A 1
H24B H 0.477625 1.048757 0.276819 0.077 Uiso 0.780(3) 1 calc R U P A 1
H24C H 0.499256 1.048383 0.391459 0.077 Uiso 0.780(3) 1 calc R U P A 1
C23 C 0.5085(2) 0.85428(19) 0.21349(16) 0.0482(6) Uani 0.780(3) 1 d . . P A 1
H23A H 0.554119 0.802313 0.207673 0.072 Uiso 0.780(3) 1 calc R U P A 1
H23B H 0.508761 0.894368 0.162153 0.072 Uiso 0.780(3) 1 calc R U P A 1
H23C H 0.434781 0.819296 0.205855 0.072 Uiso 0.780(3) 1 calc R U P A 1
C22 C 0.6614(2) 0.9886(3) 0.3206(3) 0.0712(12) Uani 0.780(3) 1 d . . P A 1
H22A H 0.689903 1.038038 0.383910 0.107 Uiso 0.780(3) 1 calc R U P A 1
H22B H 0.654084 1.026447 0.267078 0.107 Uiso 0.780(3) 1 calc R U P A 1
H22C H 0.710714 0.940449 0.313932 0.107 Uiso 0.780(3) 1 calc R U P A 1
C23A C 0.6307(9) 0.8976(8) 0.2581(7) 0.051(2) Uani 0.220(3) 1 d . U P A 2
H23D H 0.703470 0.911350 0.302677 0.076 Uiso 0.220(3) 1 calc R U P A 2
H23E H 0.629433 0.938343 0.207008 0.076 Uiso 0.220(3) 1 calc R U P A 2
H23F H 0.609504 0.823527 0.227295 0.076 Uiso 0.220(3) 1 calc R U P A 2
C22A C 0.5992(9) 1.0443(7) 0.3710(6) 0.050(2) Uani 0.220(3) 1 d . U P A 2
H22D H 0.550244 1.069260 0.407577 0.075 Uiso 0.220(3) 1 calc R U P A 2
H22E H 0.606719 1.087218 0.322994 0.075 Uiso 0.220(3) 1 calc R U P A 2
H22F H 0.669813 1.048690 0.416807 0.075 Uiso 0.220(3) 1 calc R U P A 2
C24A C 0.4432(8) 0.9225(10) 0.2499(8) 0.065(3) Uani 0.220(3) 1 d . U P A 2
H24D H 0.415632 0.851618 0.210823 0.098 Uiso 0.220(3) 1 calc R U P A 2
H24E H 0.447424 0.970834 0.205815 0.098 Uiso 0.220(3) 1 calc R U P A 2
H24F H 0.394810 0.941250 0.289605 0.098 Uiso 0.220(3) 1 calc R U P A 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
Al1 O1 1.9951(10) . ?
Al1 N1 1.8749(12) . ?
Al1 N2 1.8702(11) . ?
Al1 C49 1.9637(15) . ?
O1 C1 1.4155(14) . ?
O1 C9 1.4126(15) . ?
N1 C10 1.3948(17) . ?
N1 C37 1.4428(16) . ?
N2 C2 1.3939(17) . ?
N2 C25 1.4378(17) . ?
C1 C6 1.3765(18) . ?
C1 C2 1.3789(18) . ?
C10 C9 1.3858(17) . ?
C10 C11 1.4010(18) . ?
C6 C5 1.3999(17) . ?
C6 C7 1.5320(17) . ?
C37 C42 1.411(2) . ?
C37 C38 1.404(2) . ?
C14 C9 1.3772(18) . ?
C14 C13 1.3945(18) . ?
C14 C7 1.5361(16) . ?
C5 H5 0.9500 . ?
C5 C4 1.3991(19) . ?
C13 H13 0.9500 . ?
C13 C12 1.4034(18) . ?
C2 C3 1.4052(18) . ?
C7 C15 1.5272(18) . ?
C7 C16 1.546(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3982(19) . ?
C4 C3 1.3971(19) . ?
C4 C17 1.5417(17) . ?
C3 H3 0.9500 . ?
C42 C43 1.517(2) . ?
C42 C41 1.395(2) . ?
C25 C26 1.407(2) . ?
C25 C30 1.403(2) . ?
C38 C46 1.515(2) . ?
C38 C39 1.399(2) . ?
C12 C21 1.5366(19) . ?
C17 C18 1.528(2) . ?
C17 C19 1.517(2) . ?
C17 C20 1.530(2) . ?
C26 C34 1.519(2) . ?
C26 C27 1.397(2) . ?
C21 C24 1.533(3) . ?
C21 C23 1.547(3) . ?
C21 C22 1.512(3) . ?
C21 C23A 1.521(9) . ?
C21 C22A 1.571(9) . ?
C21 C24A 1.489(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 C29 1.398(2) . ?
C30 C31 1.516(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.526(2) . ?
C34 C36 1.532(2) . ?
C46 H46 1.0000 . ?
C46 C47 1.530(2) . ?
C46 C48 1.530(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C8 1.534(2) . ?
C43 H43 1.0000 . ?
C43 C44 1.530(2) . ?
C43 C45 1.536(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.373(3) . ?
C28 H28 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.526(3) . ?
C31 C32 1.527(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C40 H40 0.9500 . ?
C102 C102 1.522(4) 2_567 ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C101 1.520(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C100 1.521(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C100 H10G 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 O1 81.81(4) . . ?
N1 Al1 C49 108.14(6) . . ?
N2 Al1 O1 81.48(4) . . ?
N2 Al1 N1 137.74(5) . . ?
N2 Al1 C49 108.12(6) . . ?
C49 Al1 O1 144.06(6) . . ?
C1 O1 Al1 112.95(7) . . ?
C9 O1 Al1 112.87(7) . . ?
C9 O1 C1 111.37(9) . . ?
C10 N1 Al1 116.36(8) . . ?
C10 N1 C37 115.24(10) . . ?
C37 N1 Al1 126.16(9) . . ?
C2 N2 Al1 116.91(9) . . ?
C2 N2 C25 115.58(10) . . ?
C25 N2 Al1 126.87(8) . . ?
C6 C1 O1 120.19(11) . . ?
C6 C1 C2 126.60(11) . . ?
C2 C1 O1 112.91(11) . . ?
N1 C10 C11 128.81(12) . . ?
C9 C10 N1 115.47(11) . . ?
C9 C10 C11 115.72(12) . . ?
C1 C6 C5 115.32(12) . . ?
C1 C6 C7 117.75(11) . . ?
C5 C6 C7 126.92(11) . . ?
C42 C37 N1 118.93(12) . . ?
C38 C37 N1 120.34(12) . . ?
C38 C37 C42 120.72(12) . . ?
C9 C14 C13 115.55(11) . . ?
C9 C14 C7 117.59(11) . . ?
C13 C14 C7 126.86(12) . . ?
C10 C9 O1 112.89(11) . . ?
C14 C9 O1 120.30(11) . . ?
C14 C9 C10 126.61(12) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.37(12) . . ?
C4 C5 H5 119.3 . . ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.38(12) . . ?
C12 C13 H13 119.3 . . ?
N2 C2 C3 128.52(12) . . ?
C1 C2 N2 115.22(11) . . ?
C1 C2 C3 116.25(12) . . ?
C6 C7 C14 106.38(10) . . ?
C6 C7 C16 109.02(11) . . ?
C14 C7 C16 108.49(11) . . ?
C15 C7 C6 111.73(11) . . ?
C15 C7 C14 111.99(11) . . ?
C15 C7 C16 109.12(12) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.80(12) . . ?
C12 C11 H11 119.6 . . ?
C5 C4 C17 119.09(12) . . ?
C3 C4 C5 120.06(12) . . ?
C3 C4 C17 120.83(12) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.13(12) . . ?
C4 C3 H3 119.9 . . ?
C37 C42 C43 122.70(12) . . ?
C41 C42 C37 118.78(14) . . ?
C41 C42 C43 118.51(14) . . ?
C26 C25 N2 119.58(13) . . ?
C30 C25 N2 119.58(13) . . ?
C30 C25 C26 120.83(13) . . ?
C37 C38 C46 122.03(12) . . ?
C39 C38 C37 118.04(15) . . ?
C39 C38 C46 119.86(14) . . ?
C13 C12 C21 119.52(12) . . ?
C11 C12 C13 119.69(12) . . ?
C11 C12 C21 120.79(12) . . ?
C18 C17 C4 109.30(12) . . ?
C18 C17 C20 107.47(15) . . ?
C19 C17 C4 109.63(12) . . ?
C19 C17 C18 109.14(16) . . ?
C19 C17 C20 108.58(16) . . ?
C20 C17 C4 112.64(12) . . ?
C25 C26 C34 122.18(13) . . ?
C27 C26 C25 118.34(15) . . ?
C27 C26 C34 119.46(15) . . ?
C12 C21 C23 108.63(14) . . ?
C12 C21 C22A 106.8(3) . . ?
C24 C21 C12 109.87(14) . . ?
C24 C21 C23 108.33(18) . . ?
C22 C21 C12 113.46(14) . . ?
C22 C21 C24 108.6(2) . . ?
C22 C21 C23 107.8(2) . . ?
C23A C21 C12 108.4(3) . . ?
C23A C21 C22A 105.8(5) . . ?
C24A C21 C12 114.9(4) . . ?
C24A C21 C23A 111.8(7) . . ?
C24A C21 C22A 108.6(6) . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C30 C31 121.68(13) . . ?
C29 C30 C25 118.46(15) . . ?
C29 C30 C31 119.82(15) . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C34 H34 107.7 . . ?
C26 C34 C35 113.03(14) . . ?
C26 C34 C36 111.17(14) . . ?
C35 C34 H34 107.7 . . ?
C35 C34 C36 109.43(15) . . ?
C36 C34 H34 107.7 . . ?
C38 C46 H46 108.1 . . ?
C38 C46 C47 113.09(15) . . ?
C38 C46 C48 109.70(14) . . ?
C47 C46 H46 108.1 . . ?
C48 C46 H46 108.1 . . ?
C48 C46 C47 109.75(15) . . ?
Al1 C49 H49A 109.5 . . ?
Al1 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C8 C49 Al1 110.77(11) . . ?
C8 C49 H49A 109.5 . . ?
C8 C49 H49B 109.5 . . ?
C42 C43 H43 107.6 . . ?
C42 C43 C44 111.91(13) . . ?
C42 C43 C45 112.03(15) . . ?
C44 C43 H43 107.6 . . ?
C44 C43 C45 109.75(14) . . ?
C45 C43 H43 107.6 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.66(16) . . ?
C40 C39 H39 119.2 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.10(16) . . ?
C28 C27 H27 119.4 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.79(16) . . ?
C40 C41 H41 119.6 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.24(16) . . ?
C28 C29 H29 119.4 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.02(15) . . ?
C29 C28 H28 120.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C31 H31 107.9 . . ?
C30 C31 C33 113.12(17) . . ?
C30 C31 C32 110.22(16) . . ?
C33 C31 H31 107.9 . . ?
C33 C31 C32 109.66(16) . . ?
C32 C31 H31 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C49 C8 H8A 109.5 . . ?
C49 C8 H8B 109.5 . . ?
C49 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C39 C40 C41 119.94(14) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C102 C102 H10A 108.7 2_567 . ?
C102 C102 H10B 108.7 2_567 . ?
H10A C102 H10B 107.6 . . ?
C101 C102 C102 114.01(19) . 2_567 ?
C101 C102 H10A 108.7 . . ?
C101 C102 H10B 108.7 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C102 C101 H10C 109.1 . . ?
C102 C101 H10D 109.1 . . ?
C102 C101 C100 112.34(17) . . ?
H10C C101 H10D 107.9 . . ?
C100 C101 H10C 109.1 . . ?
C100 C101 H10D 109.1 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C101 C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
C101 C100 H10G 109.5 . . ?
H10E C100 H10F 109.5 . . ?
H10E C100 H10G 109.5 . . ?
H10F C100 H10G 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 C1 C6 168.18(10) . . . . ?
Al1 O1 C1 C2 -5.96(14) . . . . ?
Al1 O1 C9 C10 6.60(13) . . . . ?
Al1 O1 C9 C14 -168.61(10) . . . . ?
Al1 N1 C10 C9 -4.35(15) . . . . ?
Al1 N1 C10 C11 174.99(11) . . . . ?
Al1 N1 C37 C42 88.85(14) . . . . ?
Al1 N1 C37 C38 -92.50(15) . . . . ?
Al1 N2 C2 C1 4.38(16) . . . . ?
Al1 N2 C2 C3 -174.15(12) . . . . ?
Al1 N2 C25 C26 -89.16(15) . . . . ?
Al1 N2 C25 C30 91.55(15) . . . . ?
O1 Al1 N1 C10 6.25(9) . . . . ?
O1 Al1 N1 C37 -155.84(11) . . . . ?
O1 Al1 N2 C2 -5.99(10) . . . . ?
O1 Al1 N2 C25 164.37(13) . . . . ?
O1 C1 C6 C5 -177.87(11) . . . . ?
O1 C1 C6 C7 0.96(18) . . . . ?
O1 C1 C2 N2 1.33(17) . . . . ?
O1 C1 C2 C3 -179.95(12) . . . . ?
N1 Al1 N2 C2 61.74(13) . . . . ?
N1 Al1 N2 C25 -127.90(12) . . . . ?
N1 C10 C9 O1 -1.76(16) . . . . ?
N1 C10 C9 C14 173.08(12) . . . . ?
N1 C10 C11 C12 -175.98(13) . . . . ?
N1 C37 C42 C43 -3.9(2) . . . . ?
N1 C37 C42 C41 176.11(13) . . . . ?
N1 C37 C38 C46 0.1(2) . . . . ?
N1 C37 C38 C39 -176.90(13) . . . . ?
N2 Al1 N1 C10 -61.36(13) . . . . ?
N2 Al1 N1 C37 136.54(11) . . . . ?
N2 C2 C3 C4 175.20(14) . . . . ?
N2 C25 C26 C34 -2.6(2) . . . . ?
N2 C25 C26 C27 179.34(12) . . . . ?
N2 C25 C30 C29 -179.65(13) . . . . ?
N2 C25 C30 C31 2.9(2) . . . . ?
C1 O1 C9 C10 134.87(11) . . . . ?
C1 O1 C9 C14 -40.33(15) . . . . ?
C1 C6 C5 C4 -0.2(2) . . . . ?
C1 C6 C7 C14 -38.65(16) . . . . ?
C1 C6 C7 C15 -161.15(12) . . . . ?
C1 C6 C7 C16 78.16(14) . . . . ?
C1 C2 C3 C4 -3.3(2) . . . . ?
C10 N1 C37 C42 -73.41(16) . . . . ?
C10 N1 C37 C38 105.24(15) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C10 C11 C12 C21 -179.93(13) . . . . ?
C6 C1 C2 N2 -172.36(13) . . . . ?
C6 C1 C2 C3 6.4(2) . . . . ?
C6 C5 C4 C3 2.7(2) . . . . ?
C6 C5 C4 C17 -178.91(12) . . . . ?
C37 N1 C10 C9 159.71(12) . . . . ?
C37 N1 C10 C11 -20.9(2) . . . . ?
C37 C42 C43 C44 -126.35(15) . . . . ?
C37 C42 C43 C45 109.90(16) . . . . ?
C37 C42 C41 C40 1.0(2) . . . . ?
C37 C38 C46 C47 142.41(16) . . . . ?
C37 C38 C46 C48 -94.71(17) . . . . ?
C37 C38 C39 C40 0.6(2) . . . . ?
C14 C13 C12 C11 -2.2(2) . . . . ?
C14 C13 C12 C21 178.27(13) . . . . ?
C9 O1 C1 C6 39.95(16) . . . . ?
C9 O1 C1 C2 -134.19(12) . . . . ?
C9 C10 C11 C12 3.37(19) . . . . ?
C9 C14 C13 C12 -0.3(2) . . . . ?
C9 C14 C7 C6 38.27(16) . . . . ?
C9 C14 C7 C15 160.60(12) . . . . ?
C9 C14 C7 C16 -78.90(14) . . . . ?
C5 C6 C7 C14 140.03(13) . . . . ?
C5 C6 C7 C15 17.52(19) . . . . ?
C5 C6 C7 C16 -103.17(15) . . . . ?
C5 C4 C3 C2 -0.8(2) . . . . ?
C5 C4 C17 C18 -63.11(18) . . . . ?
C5 C4 C17 C19 56.5(2) . . . . ?
C5 C4 C17 C20 177.49(15) . . . . ?
C13 C14 C9 O1 179.30(11) . . . . ?
C13 C14 C9 C10 4.8(2) . . . . ?
C13 C14 C7 C6 -141.14(13) . . . . ?
C13 C14 C7 C15 -18.81(19) . . . . ?
C13 C14 C7 C16 101.69(16) . . . . ?
C13 C12 C21 C24 57.9(2) . . . . ?
C13 C12 C21 C23 -60.5(2) . . . . ?
C13 C12 C21 C22 179.7(2) . . . . ?
C13 C12 C21 C23A -124.9(5) . . . . ?
C13 C12 C21 C22A 121.5(4) . . . . ?
C13 C12 C21 C24A 1.0(6) . . . . ?
C2 N2 C25 C26 81.32(16) . . . . ?
C2 N2 C25 C30 -97.97(15) . . . . ?
C2 C1 C6 C5 -4.6(2) . . . . ?
C2 C1 C6 C7 174.23(13) . . . . ?
C7 C6 C5 C4 -178.88(13) . . . . ?
C7 C14 C9 O1 -0.18(18) . . . . ?
C7 C14 C9 C10 -174.67(12) . . . . ?
C7 C14 C13 C12 179.16(13) . . . . ?
C11 C10 C9 O1 178.81(11) . . . . ?
C11 C10 C9 C14 -6.3(2) . . . . ?
C11 C12 C21 C24 -121.67(18) . . . . ?
C11 C12 C21 C23 119.98(17) . . . . ?
C11 C12 C21 C22 0.1(3) . . . . ?
C11 C12 C21 C23A 55.6(5) . . . . ?
C11 C12 C21 C22A -58.0(4) . . . . ?
C11 C12 C21 C24A -178.6(6) . . . . ?
C3 C4 C17 C18 115.27(16) . . . . ?
C3 C4 C17 C19 -125.14(18) . . . . ?
C3 C4 C17 C20 -4.1(2) . . . . ?
C42 C37 C38 C46 178.70(14) . . . . ?
C42 C37 C38 C39 1.7(2) . . . . ?
C42 C41 C40 C39 1.2(3) . . . . ?
C25 N2 C2 C1 -167.08(12) . . . . ?
C25 N2 C2 C3 14.4(2) . . . . ?
C25 C26 C34 C35 129.34(15) . . . . ?
C25 C26 C34 C36 -107.13(17) . . . . ?
C25 C26 C27 C28 0.8(2) . . . . ?
C25 C30 C29 C28 -0.1(2) . . . . ?
C25 C30 C31 C33 -130.17(16) . . . . ?
C25 C30 C31 C32 106.66(17) . . . . ?
C38 C37 C42 C43 177.41(14) . . . . ?
C38 C37 C42 C41 -2.5(2) . . . . ?
C38 C39 C40 C41 -2.1(3) . . . . ?
C17 C4 C3 C2 -179.21(13) . . . . ?
C26 C25 C30 C29 1.1(2) . . . . ?
C26 C25 C30 C31 -176.40(14) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C30 C25 C26 C34 176.66(13) . . . . ?
C30 C25 C26 C27 -1.4(2) . . . . ?
C30 C29 C28 C27 -0.5(3) . . . . ?
C34 C26 C27 C28 -177.34(15) . . . . ?
C46 C38 C39 C40 -176.46(16) . . . . ?
C49 Al1 N1 C10 150.70(10) . . . . ?
C49 Al1 N1 C37 -11.39(13) . . . . ?
C49 Al1 N2 C2 -150.32(11) . . . . ?
C49 Al1 N2 C25 20.04(14) . . . . ?
C43 C42 C41 C40 -178.90(15) . . . . ?
C39 C38 C46 C47 -40.7(2) . . . . ?
C39 C38 C46 C48 82.21(18) . . . . ?
C27 C26 C34 C35 -52.65(19) . . . . ?
C27 C26 C34 C36 70.88(19) . . . . ?
C41 C42 C43 C44 53.60(19) . . . . ?
C41 C42 C43 C45 -70.16(18) . . . . ?
C29 C30 C31 C33 52.4(2) . . . . ?
C29 C30 C31 C32 -70.8(2) . . . . ?
C31 C30 C29 C28 177.39(16) . . . . ?
C102 C102 C101 C100 177.3(2) 2_567 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.879




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-PrPh
_database_code_depnum_ccdc_archive 'CCDC 2157974'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H101 Al Cu N2 O2 P'
_chemical_formula_sum            'C71 H101 Al Cu N2 O2 P'
_chemical_formula_weight         1136.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C80 H100 Al1 O2 N2 P1 Cu1'
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1884(2)
_cell_length_b                   17.4389(4)
_cell_length_c                   19.4541(5)
_cell_angle_alpha                71.108(2)
_cell_angle_beta                 79.692(2)
_cell_angle_gamma                80.746(2)
_cell_volume                     3825.54(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22199
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.0060
_cell_measurement_theta_min      4.1220
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43236
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.118
_diffrn_reflns_theta_min         3.709
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -124.00 -54.00   1.00    5.00    --  -42.66   0.00 -90.00   70
  2  ω    -26.00  41.00   1.00    5.00    --  -42.66   0.00 -90.00   67
  3  ω    -22.00  10.00   1.00    5.00    --  -42.66  38.00  30.00   32
  4  ω    -44.00   3.00   1.00    5.00    --  -42.66  57.00-150.00   47
  5  ω     -5.00  22.00   1.00    5.00    --  -42.66  19.00 -60.00   27
  6  ω     70.00 128.00   1.00    5.00    --   42.66 178.00-150.00   58
  7  ω     71.00 127.00   1.00    5.00    --   42.66 178.00  60.00   56
  8  ω     94.00 121.00   1.00    5.00    --   42.66-178.00  30.00   27
  9  ω     43.00  72.00   1.00   19.00    --  111.00 -45.00-120.00   29
 10  ω     40.00 112.00   1.00   19.00    --  111.00-125.00-150.00   72
 11  ω     70.00 112.00   1.00   19.00    --  111.00-125.00 -90.00   42
 12  ω    112.00 139.00   1.00   19.00    --  111.00  77.00 -90.00   27
 13  ω     51.00  76.00   1.00   19.00    --  111.00 -61.00 -30.00   25
 14  ω     49.00  89.00   1.00   19.00    --  111.00 -61.00  90.00   40
 15  ω     41.00  69.00   1.00   19.00    --  111.00 -45.00  90.00   28
 16  ω     91.00 163.00   1.00   19.00    --  111.00  45.00  30.00   72
 17  ω     60.00  90.00   1.00   19.00    --  111.00 -61.00-150.00   30
 18  ω    108.00 177.00   1.00   19.00    --  111.00  77.00 120.00   69
 19  ω     69.00  97.00   1.00   19.00    --  111.00-125.00-120.00   28
 20  ω     43.00  99.00   1.00   19.00    --  111.00-125.00 120.00   56
 21  ω     72.00  99.00   1.00   19.00    --  111.00-125.00  60.00   27
 22  ω     84.00 121.00   1.00   19.00    --  111.00-137.00 160.32   37
 23  ω     70.00 110.00   1.00   19.00    --  111.00-125.00   0.00   40
 24  ω    118.00 156.00   1.00   19.00    --  111.00 125.00-180.00   38
 25  ω     73.00 112.00   1.00   19.00    --  111.00-125.00 -30.00   39
 26  ω     40.00  65.00   1.00   19.00    --  111.00 -45.00-150.00   25
 27  ω     36.00  64.00   1.00   19.00    --  111.00 -95.00 120.00   28
 28  ω     69.00 100.00   1.00   19.00    --  111.00 -95.00 120.00   31
 29  ω     44.00  70.00   1.00   19.00    --  111.00 -45.00-180.00   26
 30  ω    102.00 177.00   1.00   19.00    --  111.00  30.00-120.00   75
 31  ω    107.00 178.00   1.00   19.00    --  111.00  77.00 -30.00   71
 32  ω     50.00 111.00   1.00   19.00    --  111.00-125.00  90.00   61
 33  ω     42.00  68.00   1.00   19.00    --  111.00-125.00   0.00   26
 34  ω     48.00  74.00   1.00   19.00    --  111.00-137.00 160.32   26
 35  ω     40.00  65.00   1.00   19.00    --  111.00 -45.00 -90.00   25
 36  ω    106.00 135.00   1.00   19.00    --  111.00  30.00-180.00   29
 37  ω    110.00 177.00   1.00   19.00    --  111.00  45.00 -90.00   67
 38  ω     33.00  58.00   1.00   19.00    --  111.00 -95.00-150.00   25
 39  ω     73.00 102.00   1.00   19.00    --  111.00 -95.00-150.00   29
 40  ω     45.00  72.00   1.00   19.00    --  111.00 -61.00   0.00   27
 41  ω     83.00 108.00   1.00   19.00    --  111.00  15.00-150.00   25
 42  ω    131.00 156.00   1.00   19.00    --  111.00  15.00-150.00   25
 43  ω     35.00 108.00   1.00   19.00    --  111.00-104.00  -0.50   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0333798000
_diffrn_orient_matrix_UB_12      -0.0824778000
_diffrn_orient_matrix_UB_13      0.0558696000
_diffrn_orient_matrix_UB_21      0.0132428000
_diffrn_orient_matrix_UB_22      0.0444903000
_diffrn_orient_matrix_UB_23      0.0542497000
_diffrn_orient_matrix_UB_31      -0.1241723000
_diffrn_orient_matrix_UB_32      -0.0066193000
_diffrn_orient_matrix_UB_33      0.0327532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13666
_reflns_number_total             15832
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         15832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+1.1196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=
 Sof(H66F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(1)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(1)
 Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=1-FVAR(2)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C41(H41), C44(H44), C54(H54), C56(H56)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C26(H26), C16(H16), C24(H24), C39(H39), C8(H8), C37(H37), C12(H12),
 C38(H38), C51(H51), C9(H9), C49(H49), C11(H11), C10(H10), C50(H50)
3.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C20(H20A,H20B,H20C), C31(H31A,H31B,
 H31C), C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C34(H34A,H34B,H34C), C45(H45A,
 H45B,H45C), C30(H30A,H30B,H30C), C58(H58A,H58B,H58C), C53(H53A,H53B,H53C),
 C33(H33A,H33B,H33C), C55(H55A,H55B,H55C), C46(H46A,H46B,H46C), C57(H57A,H57B,
 H57C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C60(H60A,H60B,H60C), C69(H69A,
 H69B,H69C), C66(H66A,H66B,H66C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C),
 C70(H70A,H70B,H70C), C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C68(H68A,H68B,
 H68C), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F), C64A(H64D,H64E,H64F),
 C68A(H68D,H68E,H68F), C69A(H69D,H69E,H69F), C70A(H70D,H70E,H70F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56067(2) 0.83340(2) 0.74952(2) 0.03217(7) Uani 1 1 d . . . . .
Al1 Al 0.36659(3) 0.69316(2) 0.66532(2) 0.02033(8) Uani 1 1 d . . . . .
P2 P 0.59473(3) 0.89041(2) 0.82877(2) 0.03223(9) Uani 1 1 d . . . . .
O2 O 0.29784(7) 0.61024(6) 0.63741(5) 0.02233(18) Uani 1 1 d . . . . .
O1 O 0.40637(7) 0.77474(6) 0.69701(5) 0.02391(18) Uani 1 1 d . . . . .
N1 N 0.31186(9) 0.76254(7) 0.57748(6) 0.0221(2) Uani 1 1 d . . . . .
N2 N 0.29012(9) 0.63831(7) 0.75909(6) 0.0243(2) Uani 1 1 d . . . . .
C22 C 0.23207(11) 0.55957(8) 0.69673(7) 0.0234(2) Uani 1 1 d . . . . .
C13 C 0.24917(10) 0.72851(8) 0.54423(7) 0.0218(2) Uani 1 1 d . . . . .
C3 C 0.53109(10) 0.65748(8) 0.64895(7) 0.0226(2) Uani 1 1 d . . . . .
C15 C 0.12311(11) 0.72394(9) 0.46128(7) 0.0255(3) Uani 1 1 d . . . . .
C17 C 0.17426(11) 0.59998(8) 0.55759(7) 0.0252(3) Uani 1 1 d . . . . .
C35 C 0.35018(10) 0.83950(8) 0.53312(7) 0.0224(2) Uani 1 1 d . . . . .
C14 C 0.18988(11) 0.76709(8) 0.48406(7) 0.0243(3) Uani 1 1 d . . . . .
H14 H 0.195057 0.822014 0.459033 0.029 Uiso 1 1 calc R U . . .
C2 C 0.58462(10) 0.70985(8) 0.66646(7) 0.0230(2) Uani 1 1 d . . . . .
C00G C 0.23942(11) 0.64559(8) 0.57630(7) 0.0221(2) Uani 1 1 d . . . . .
C21 C 0.16662(12) 0.50981(8) 0.68421(8) 0.0257(3) Uani 1 1 d . . . . .
C40 C 0.44105(11) 0.84120(8) 0.47633(8) 0.0254(3) Uani 1 1 d . . . . .
C26 C 0.09894(12) 0.46495(9) 0.74581(8) 0.0287(3) Uani 1 1 d . . . . .
H26 H 0.053924 0.429509 0.740471 0.034 Uiso 1 1 calc R U . . .
C23 C 0.23178(11) 0.57494(8) 0.76266(7) 0.0243(3) Uani 1 1 d . . . . .
C16 C 0.11559(11) 0.64088(9) 0.49840(7) 0.0264(3) Uani 1 1 d . . . . .
H16 H 0.070754 0.612661 0.483289 0.032 Uiso 1 1 calc R U . . .
C1 C 0.51159(11) 0.77097(8) 0.69784(7) 0.0235(2) Uani 1 1 d . . . . .
C7 C 0.70785(11) 0.71505(9) 0.65740(8) 0.0263(3) Uani 1 1 d . . . . .
C47 C 0.29618(11) 0.64784(9) 0.82883(7) 0.0269(3) Uani 1 1 d . . . . .
C36 C 0.29783(11) 0.91292(9) 0.54488(8) 0.0270(3) Uani 1 1 d . . . . .
C4 C 0.59083(11) 0.59186(8) 0.61645(8) 0.0268(3) Uani 1 1 d . . . . .
H4A H 0.670124 0.598700 0.604562 0.032 Uiso 1 1 calc R U . . .
H4B H 0.562391 0.598803 0.571077 0.032 Uiso 1 1 calc R U . . .
C41 C 0.50157(12) 0.76427(9) 0.46051(8) 0.0284(3) Uani 1 1 d . . . . .
H41 H 0.475503 0.717401 0.500664 0.034 Uiso 1 1 calc R U . . .
C24 C 0.16523(12) 0.52712(9) 0.82327(8) 0.0288(3) Uani 1 1 d . . . . .
H24 H 0.165452 0.531452 0.869644 0.035 Uiso 1 1 calc R U . . .
C25 C 0.09860(12) 0.47303(9) 0.81492(8) 0.0303(3) Uani 1 1 d . . . . .
C32 C 0.05602(12) 0.76561(9) 0.39654(8) 0.0309(3) Uani 1 1 d . . . . .
C39 C 0.47546(13) 0.91639(10) 0.43262(9) 0.0341(3) Uani 1 1 d . . . . .
H39 H 0.535672 0.917828 0.395511 0.041 Uiso 1 1 calc R U . . .
C18 C 0.17104(13) 0.51052(9) 0.60471(8) 0.0302(3) Uani 1 1 d . . . . .
C52 C 0.37527(13) 0.59665(11) 0.87274(8) 0.0350(3) Uani 1 1 d . . . . .
C8 C 0.74811(12) 0.79056(10) 0.62113(9) 0.0321(3) Uani 1 1 d . . . . .
H8 H 0.697900 0.836178 0.603780 0.039 Uiso 1 1 calc R U . . .
C37 C 0.33423(13) 0.98671(9) 0.49896(9) 0.0346(3) Uani 1 1 d . . . . .
H37 H 0.298571 1.035390 0.506095 0.042 Uiso 1 1 calc R U . . .
C12 C 0.78494(13) 0.64818(10) 0.68382(9) 0.0349(3) Uani 1 1 d . . . . .
H12 H 0.760053 0.597384 0.708286 0.042 Uiso 1 1 calc R U . . .
C48 C 0.22102(12) 0.70609(10) 0.85471(8) 0.0321(3) Uani 1 1 d . . . . .
C42 C 0.62902(12) 0.75975(10) 0.45733(9) 0.0362(3) Uani 1 1 d . . . . .
H42A H 0.657580 0.802437 0.415789 0.054 Uiso 1 1 calc R U . . .
H42B H 0.663585 0.707806 0.452783 0.054 Uiso 1 1 calc R U . . .
H42C H 0.645664 0.766168 0.501433 0.054 Uiso 1 1 calc R U . . .
C5 C 0.57719(14) 0.50517(9) 0.66711(9) 0.0355(3) Uani 1 1 d . . . . .
H5A H 0.612177 0.496046 0.710541 0.043 Uiso 1 1 calc R U . . .
H5B H 0.497971 0.499382 0.682608 0.043 Uiso 1 1 calc R U . . .
C44 C 0.20087(13) 0.91462(10) 0.60577(9) 0.0355(3) Uani 1 1 d . . . . .
H44 H 0.196467 0.858687 0.638354 0.043 Uiso 1 1 calc R U . . .
C38 C 0.42255(14) 0.98856(10) 0.44298(10) 0.0397(4) Uani 1 1 d . . . . .
H38 H 0.445979 1.038090 0.412633 0.048 Uiso 1 1 calc R U . . .
C51 C 0.37398(15) 0.60150(13) 0.94322(9) 0.0442(4) Uani 1 1 d . . . . .
H51 H 0.425350 0.567210 0.972721 0.053 Uiso 1 1 calc R U . . .
C43 C 0.47356(15) 0.75750(11) 0.38922(10) 0.0405(4) Uani 1 1 d . . . . .
H43A H 0.393661 0.760910 0.391497 0.061 Uiso 1 1 calc R U . . .
H43B H 0.507452 0.706183 0.382837 0.061 Uiso 1 1 calc R U . . .
H43C H 0.502012 0.801164 0.348603 0.061 Uiso 1 1 calc R U . . .
C29 C 0.02127(14) 0.42744(11) 0.88267(9) 0.0392(4) Uani 1 1 d . . . . .
C9 C 0.86241(14) 0.79846(12) 0.61059(10) 0.0415(4) Uani 1 1 d . . . . .
H9 H 0.888019 0.848958 0.585812 0.050 Uiso 1 1 calc R U . . .
C54 C 0.46070(15) 0.53499(13) 0.84706(9) 0.0451(4) Uani 1 1 d . . . . .
H54 H 0.454688 0.543301 0.795519 0.054 Uiso 1 1 calc R U . . .
C20 C 0.28064(17) 0.46012(10) 0.58351(9) 0.0421(4) Uani 1 1 d . . . . .
H20A H 0.343824 0.483089 0.589022 0.063 Uiso 1 1 calc R U . . .
H20B H 0.285232 0.461145 0.533445 0.063 Uiso 1 1 calc R U . . .
H20C H 0.280971 0.404800 0.614893 0.063 Uiso 1 1 calc R U . . .
C49 C 0.22366(15) 0.70841(12) 0.92550(9) 0.0422(4) Uani 1 1 d . . . . .
H49 H 0.173958 0.746211 0.943260 0.051 Uiso 1 1 calc R U . . .
C63 C 0.70354(15) 0.96467(11) 0.78620(10) 0.0417(4) Uani 1 1 d . . . . .
C11 C 0.89913(13) 0.65656(12) 0.67396(10) 0.0440(4) Uani 1 1 d . . . . .
H11 H 0.949614 0.611556 0.692427 0.053 Uiso 1 1 calc R U . . .
C10 C 0.93757(13) 0.73145(13) 0.63687(10) 0.0449(4) Uani 1 1 d . . . . .
H10 H 1.013869 0.736629 0.629662 0.054 Uiso 1 1 calc R U . . .
C59 C 0.45770(15) 0.94508(13) 0.86115(11) 0.0467(4) Uani 1 1 d . . . . .
C56 C 0.13827(14) 0.76393(11) 0.80713(9) 0.0399(4) Uani 1 1 d . . . . .
H56 H 0.177097 0.780820 0.756837 0.048 Uiso 1 1 calc R U . . .
C31 C -0.06832(14) 0.75237(13) 0.42069(11) 0.0447(4) Uani 1 1 d . . . . .
H31A H -0.075404 0.694980 0.438113 0.067 Uiso 1 1 calc R U . . .
H31B H -0.109261 0.777759 0.379766 0.067 Uiso 1 1 calc R U . . .
H31C H -0.098037 0.776095 0.459278 0.067 Uiso 1 1 calc R U . . .
C50 C 0.29811(16) 0.65607(14) 0.96968(9) 0.0474(4) Uani 1 1 d . . . . .
H50 H 0.297019 0.657664 1.017126 0.057 Uiso 1 1 calc R U . . .
C19 C 0.07094(18) 0.47456(11) 0.59442(10) 0.0454(4) Uani 1 1 d . . . . .
H19A H 0.070267 0.419259 0.625735 0.068 Uiso 1 1 calc R U . . .
H19B H 0.077022 0.475666 0.544235 0.068 Uiso 1 1 calc R U . . .
H19C H 0.002672 0.506184 0.606844 0.068 Uiso 1 1 calc R U . . .
C6 C 0.6297(2) 0.44106(11) 0.62952(12) 0.0542(5) Uani 1 1 d . . . . .
H6A H 0.593886 0.448959 0.587261 0.081 Uiso 1 1 calc R U . . .
H6B H 0.620063 0.387652 0.663072 0.081 Uiso 1 1 calc R U . . .
H6C H 0.708340 0.446224 0.614556 0.081 Uiso 1 1 calc R U . . .
C34 C 0.10129(17) 0.72696(15) 0.33515(10) 0.0513(5) Uani 1 1 d . . . . .
H34A H 0.177937 0.737210 0.317547 0.077 Uiso 1 1 calc R U . . .
H34B H 0.057066 0.750268 0.295650 0.077 Uiso 1 1 calc R U . . .
H34C H 0.097201 0.669203 0.353803 0.077 Uiso 1 1 calc R U . . .
C45 C 0.21886(19) 0.96668(16) 0.65110(12) 0.0588(5) Uani 1 1 d . . . . .
H45A H 0.222784 1.022017 0.620415 0.088 Uiso 1 1 calc R U . . .
H45B H 0.287690 0.946232 0.671604 0.088 Uiso 1 1 calc R U . . .
H45C H 0.157474 0.964719 0.689963 0.088 Uiso 1 1 calc R U . . .
C30 C 0.0905(2) 0.37821(15) 0.94409(11) 0.0588(5) Uani 1 1 d . . . . .
H30A H 0.041524 0.350747 0.986308 0.088 Uiso 1 1 calc R U . . .
H30B H 0.129526 0.414281 0.956764 0.088 Uiso 1 1 calc R U . . .
H30C H 0.143797 0.338718 0.927762 0.088 Uiso 1 1 calc R U . . .
C67 C 0.64791(17) 0.80501(14) 0.90844(12) 0.0541(5) Uani 1 1 d . . . . .
C58 C 0.03783(17) 0.72243(14) 0.80621(14) 0.0579(5) Uani 1 1 d . . . . .
H58A H 0.063463 0.675987 0.789037 0.087 Uiso 1 1 calc R U . . .
H58B H -0.011240 0.760179 0.774127 0.087 Uiso 1 1 calc R U . . .
H58C H -0.001992 0.704973 0.854900 0.087 Uiso 1 1 calc R U . . .
C53 C 0.58074(16) 0.54690(16) 0.85134(10) 0.0563(5) Uani 1 1 d . . . . .
H53A H 0.595705 0.601271 0.822486 0.084 Uiso 1 1 calc R U . . .
H53B H 0.632590 0.508316 0.832777 0.084 Uiso 1 1 calc R U . . .
H53C H 0.589202 0.538600 0.901450 0.084 Uiso 1 1 calc R U . . .
C33 C 0.0628(2) 0.85703(12) 0.36684(13) 0.0604(6) Uani 1 1 d . . . . .
H33A H 0.034196 0.881397 0.405139 0.091 Uiso 1 1 calc R U . . .
H33B H 0.018969 0.880303 0.327146 0.091 Uiso 1 1 calc R U . . .
H33C H 0.139567 0.867129 0.349486 0.091 Uiso 1 1 calc R U . . .
C55 C 0.4366(2) 0.44758(14) 0.89030(15) 0.0653(6) Uani 1 1 d . . . . .
H55A H 0.439959 0.438206 0.941343 0.098 Uiso 1 1 calc R U . . .
H55B H 0.491625 0.409975 0.872508 0.098 Uiso 1 1 calc R U . . .
H55C H 0.363231 0.439724 0.884170 0.098 Uiso 1 1 calc R U . . .
C46 C 0.09010(15) 0.94408(15) 0.57394(13) 0.0558(5) Uani 1 1 d . . . . .
H46A H 0.029082 0.940859 0.613187 0.084 Uiso 1 1 calc R U . . .
H46B H 0.080403 0.910309 0.545571 0.084 Uiso 1 1 calc R U . . .
H46C H 0.091298 0.999549 0.543098 0.084 Uiso 1 1 calc R U . . .
C57 C 0.09607(19) 0.84142(14) 0.82938(14) 0.0587(5) Uani 1 1 d . . . . .
H57A H 0.050304 0.827485 0.876312 0.088 Uiso 1 1 calc R U . . .
H57B H 0.052504 0.878792 0.793459 0.088 Uiso 1 1 calc R U . . .
H57C H 0.159005 0.866466 0.832281 0.088 Uiso 1 1 calc R U . . .
C28 C -0.0439(2) 0.36908(15) 0.86587(12) 0.0584(6) Uani 1 1 d . . . . .
H28A H 0.007804 0.331231 0.846267 0.088 Uiso 1 1 calc R U . . .
H28B H -0.093153 0.399671 0.830652 0.088 Uiso 1 1 calc R U . . .
H28C H -0.087268 0.339743 0.910139 0.088 Uiso 1 1 calc R U . . .
C27 C -0.06426(18) 0.49029(15) 0.90926(13) 0.0598(6) Uani 1 1 d . . . . .
H27A H -0.112467 0.462568 0.951778 0.090 Uiso 1 1 calc R U . . .
H27B H -0.108452 0.520901 0.871050 0.090 Uiso 1 1 calc R U . . .
H27C H -0.025270 0.526668 0.921575 0.090 Uiso 1 1 calc R U . . .
C60 C 0.4647(2) 0.99079(18) 0.91437(15) 0.0680(6) Uani 1 1 d . . . . .
H60A H 0.496865 0.954015 0.956164 0.102 Uiso 1 1 calc R U . . .
H60B H 0.390781 1.013048 0.930076 0.102 Uiso 1 1 calc R U . . .
H60C H 0.510880 1.034210 0.890536 0.102 Uiso 1 1 calc R U . . .
C69 C 0.7687(4) 0.7707(3) 0.8798(3) 0.0626(11) Uani 0.685(8) 1 d . . P A 1
H69A H 0.766133 0.757177 0.836079 0.094 Uiso 0.685(8) 1 calc R U P A 1
H69B H 0.794385 0.722725 0.916729 0.094 Uiso 0.685(8) 1 calc R U P A 1
H69C H 0.819159 0.811275 0.869102 0.094 Uiso 0.685(8) 1 calc R U P A 1
C66 C 0.7887(3) 0.9319(2) 0.7337(2) 0.0490(8) Uani 0.676(5) 1 d . . P B 1
H66A H 0.824342 0.879960 0.759704 0.074 Uiso 0.676(5) 1 calc R U P B 1
H66B H 0.844176 0.969238 0.711414 0.074 Uiso 0.676(5) 1 calc R U P B 1
H66C H 0.752095 0.925721 0.696331 0.074 Uiso 0.676(5) 1 calc R U P B 1
C61 C 0.4038(3) 0.9998(3) 0.79603(17) 0.1096(15) Uani 1 1 d . . . . .
H61A H 0.444248 1.046499 0.772913 0.164 Uiso 1 1 calc R U . . .
H61B H 0.327469 1.017266 0.811892 0.164 Uiso 1 1 calc R U . . .
H61C H 0.405389 0.970447 0.761687 0.164 Uiso 1 1 calc R U . . .
C64 C 0.6456(3) 1.04542(18) 0.74217(18) 0.0520(8) Uani 0.676(5) 1 d . . P B 1
H64A H 0.602815 1.035514 0.709569 0.078 Uiso 0.676(5) 1 calc R U P B 1
H64B H 0.701033 1.080928 0.714174 0.078 Uiso 0.676(5) 1 calc R U P B 1
H64C H 0.596389 1.070588 0.775070 0.078 Uiso 0.676(5) 1 calc R U P B 1
C70 C 0.6496(5) 0.8210(4) 0.9782(2) 0.0722(14) Uani 0.685(8) 1 d . . P A 1
H70A H 0.693172 0.865270 0.969429 0.108 Uiso 0.685(8) 1 calc R U P A 1
H70B H 0.682532 0.772986 1.011943 0.108 Uiso 0.685(8) 1 calc R U P A 1
H70C H 0.574323 0.835000 0.998743 0.108 Uiso 0.685(8) 1 calc R U P A 1
C62 C 0.3766(2) 0.8801(2) 0.9025(3) 0.1273(19) Uani 1 1 d . . . . .
H62A H 0.369840 0.848492 0.871507 0.191 Uiso 1 1 calc R U . . .
H62B H 0.304155 0.906596 0.915549 0.191 Uiso 1 1 calc R U . . .
H62C H 0.405378 0.844819 0.946172 0.191 Uiso 1 1 calc R U . . .
C65 C 0.7615(3) 0.9824(3) 0.8439(2) 0.0578(9) Uani 0.676(5) 1 d . . P B 1
H65A H 0.706057 1.005888 0.875310 0.087 Uiso 0.676(5) 1 calc R U P B 1
H65B H 0.816038 1.019833 0.819176 0.087 Uiso 0.676(5) 1 calc R U P B 1
H65C H 0.797977 0.932423 0.872863 0.087 Uiso 0.676(5) 1 calc R U P B 1
C68 C 0.5791(3) 0.7302(2) 0.9226(2) 0.0675(13) Uani 0.685(8) 1 d . . P A 1
H68A H 0.502660 0.743584 0.941533 0.101 Uiso 0.685(8) 1 calc R U P A 1
H68B H 0.611762 0.683243 0.957424 0.101 Uiso 0.685(8) 1 calc R U P A 1
H68C H 0.581325 0.718666 0.877318 0.101 Uiso 0.685(8) 1 calc R U P A 1
C65A C 0.7142(8) 1.0293(5) 0.8187(4) 0.062(2) Uani 0.324(5) 1 d . . P B 2
H65D H 0.652230 1.071075 0.809170 0.092 Uiso 0.324(5) 1 calc R U P B 2
H65E H 0.783216 1.052511 0.797116 0.092 Uiso 0.324(5) 1 calc R U P B 2
H65F H 0.713951 1.005804 0.870664 0.092 Uiso 0.324(5) 1 calc R U P B 2
C66A C 0.8221(6) 0.9149(6) 0.7744(5) 0.064(2) Uani 0.324(5) 1 d . . P B 2
H66D H 0.848545 0.888574 0.820950 0.096 Uiso 0.324(5) 1 calc R U P B 2
H66E H 0.874265 0.951331 0.743082 0.096 Uiso 0.324(5) 1 calc R U P B 2
H66F H 0.815295 0.874437 0.752129 0.096 Uiso 0.324(5) 1 calc R U P B 2
C64A C 0.6839(6) 1.0066(4) 0.7012(3) 0.0526(18) Uani 0.324(5) 1 d . . P B 2
H64D H 0.679522 0.965051 0.679657 0.079 Uiso 0.324(5) 1 calc R U P B 2
H64E H 0.745352 1.037203 0.674860 0.079 Uiso 0.324(5) 1 calc R U P B 2
H64F H 0.615196 1.042538 0.698706 0.079 Uiso 0.324(5) 1 calc R U P B 2
C68A C 0.5448(8) 0.7675(6) 0.9589(5) 0.071(3) Uani 0.315(8) 1 d . . P A 2
H68D H 0.498755 0.807822 0.978292 0.107 Uiso 0.315(8) 1 calc R U P A 2
H68E H 0.569269 0.722040 0.998479 0.107 Uiso 0.315(8) 1 calc R U P A 2
H68F H 0.502294 0.749298 0.931250 0.107 Uiso 0.315(8) 1 calc R U P A 2
C69A C 0.7264(11) 0.7472(7) 0.8845(8) 0.074(3) Uani 0.315(8) 1 d . . P A 2
H69D H 0.692380 0.724402 0.855828 0.111 Uiso 0.315(8) 1 calc R U P A 2
H69E H 0.750434 0.704611 0.926227 0.111 Uiso 0.315(8) 1 calc R U P A 2
H69F H 0.790071 0.773308 0.855074 0.111 Uiso 0.315(8) 1 calc R U P A 2
C70A C 0.7016(11) 0.8459(6) 0.9607(6) 0.074(3) Uani 0.315(8) 1 d . . P A 2
H70D H 0.715105 0.804852 1.006049 0.111 Uiso 0.315(8) 1 calc R U P A 2
H70E H 0.649415 0.889667 0.970813 0.111 Uiso 0.315(8) 1 calc R U P A 2
H70F H 0.770932 0.866508 0.935234 0.111 Uiso 0.315(8) 1 calc R U P A 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 P2 2.2118(4) . ?
Cu1 C1 1.9203(14) . ?
Al1 O2 2.0368(10) . ?
Al1 O1 1.8806(10) . ?
Al1 N1 1.9074(12) . ?
Al1 N2 1.9131(12) . ?
Al1 C3 2.0018(13) . ?
P2 C63 1.8938(18) . ?
P2 C59 1.8963(18) . ?
P2 C67 1.896(2) . ?
O2 C22 1.4113(15) . ?
O2 C00G 1.4098(15) . ?
O1 C1 1.2763(16) . ?
N1 C13 1.3877(17) . ?
N1 C35 1.4393(16) . ?
N2 C23 1.3845(18) . ?
N2 C47 1.4351(17) . ?
C22 C21 1.370(2) . ?
C22 C23 1.3920(19) . ?
C13 C14 1.4077(18) . ?
C13 C00G 1.3924(18) . ?
C3 C2 1.3597(19) . ?
C3 C4 1.5082(18) . ?
C15 C14 1.4025(19) . ?
C15 C16 1.4034(19) . ?
C15 C32 1.5387(19) . ?
C17 C00G 1.3748(19) . ?
C17 C16 1.3946(19) . ?
C17 C18 1.5351(18) . ?
C35 C40 1.4141(19) . ?
C35 C36 1.4048(19) . ?
C14 H14 0.9300 . ?
C2 C1 1.4908(18) . ?
C2 C7 1.4947(18) . ?
C21 C26 1.4054(19) . ?
C21 C18 1.5339(19) . ?
C40 C41 1.5188(19) . ?
C40 C39 1.395(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.396(2) . ?
C23 C24 1.4079(19) . ?
C16 H16 0.9300 . ?
C7 C8 1.398(2) . ?
C7 C12 1.393(2) . ?
C47 C52 1.407(2) . ?
C47 C48 1.411(2) . ?
C36 C37 1.396(2) . ?
C36 C44 1.520(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.530(2) . ?
C41 H41 0.9800 . ?
C41 C42 1.534(2) . ?
C41 C43 1.530(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.403(2) . ?
C25 C29 1.5412(19) . ?
C32 C31 1.536(2) . ?
C32 C34 1.533(3) . ?
C32 C33 1.520(2) . ?
C39 H39 0.9300 . ?
C39 C38 1.378(2) . ?
C18 C20 1.545(2) . ?
C18 C19 1.528(2) . ?
C52 C51 1.398(2) . ?
C52 C54 1.514(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.395(2) . ?
C48 C49 1.397(2) . ?
C48 C56 1.515(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.525(2) . ?
C44 H44 0.9800 . ?
C44 C45 1.517(3) . ?
C44 C46 1.530(3) . ?
C38 H38 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.375(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C29 C30 1.530(3) . ?
C29 C28 1.530(3) . ?
C29 C27 1.537(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(3) . ?
C54 H54 0.9800 . ?
C54 C53 1.531(3) . ?
C54 C55 1.530(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C49 H49 0.9300 . ?
C49 C50 1.378(3) . ?
C63 C66 1.502(4) . ?
C63 C64 1.527(3) . ?
C63 C65 1.561(4) . ?
C63 C65A 1.491(7) . ?
C63 C66A 1.581(8) . ?
C63 C64A 1.622(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C59 C60 1.517(3) . ?
C59 C61 1.503(3) . ?
C59 C62 1.548(4) . ?
C56 H56 0.9800 . ?
C56 C58 1.525(3) . ?
C56 C57 1.534(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C50 H50 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C67 C69 1.573(5) . ?
C67 C70 1.476(5) . ?
C67 C68 1.586(4) . ?
C67 C68A 1.542(9) . ?
C67 C69A 1.408(12) . ?
C67 C70A 1.682(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C65A H65D 0.9600 . ?
C65A H65E 0.9600 . ?
C65A H65F 0.9600 . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 0.9600 . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9600 . ?
C69A H69F 0.9600 . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 P2 168.10(4) . . ?
O1 Al1 O2 170.81(4) . . ?
O1 Al1 N1 97.71(5) . . ?
O1 Al1 N2 94.32(5) . . ?
O1 Al1 C3 86.60(5) . . ?
N1 Al1 O2 80.55(4) . . ?
N1 Al1 N2 131.55(5) . . ?
N1 Al1 C3 112.24(5) . . ?
N2 Al1 O2 80.39(5) . . ?
N2 Al1 C3 115.21(5) . . ?
C3 Al1 O2 102.44(5) . . ?
C63 P2 Cu1 111.63(6) . . ?
C63 P2 C59 110.21(9) . . ?
C63 P2 C67 109.76(9) . . ?
C59 P2 Cu1 107.87(6) . . ?
C67 P2 Cu1 107.08(8) . . ?
C67 P2 C59 110.21(10) . . ?
C22 O2 Al1 113.55(8) . . ?
C00G O2 Al1 113.15(8) . . ?
C00G O2 C22 111.53(10) . . ?
C1 O1 Al1 113.67(9) . . ?
C13 N1 Al1 116.91(9) . . ?
C13 N1 C35 115.38(11) . . ?
C35 N1 Al1 125.99(8) . . ?
C23 N2 Al1 117.02(9) . . ?
C23 N2 C47 114.62(11) . . ?
C47 N2 Al1 127.90(9) . . ?
C21 C22 O2 119.97(12) . . ?
C21 C22 C23 126.73(12) . . ?
C23 C22 O2 112.77(11) . . ?
N1 C13 C14 128.81(12) . . ?
N1 C13 C00G 115.96(12) . . ?
C00G C13 C14 115.18(12) . . ?
C2 C3 Al1 106.71(9) . . ?
C2 C3 C4 123.81(12) . . ?
C4 C3 Al1 129.21(10) . . ?
C14 C15 C16 119.83(12) . . ?
C14 C15 C32 121.62(12) . . ?
C16 C15 C32 118.54(12) . . ?
C00G C17 C16 116.08(12) . . ?
C00G C17 C18 117.14(12) . . ?
C16 C17 C18 126.76(12) . . ?
C40 C35 N1 119.43(12) . . ?
C36 C35 N1 120.98(12) . . ?
C36 C35 C40 119.59(12) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.99(12) . . ?
C15 C14 H14 119.5 . . ?
C3 C2 C1 116.26(11) . . ?
C3 C2 C7 128.38(12) . . ?
C1 C2 C7 115.35(12) . . ?
C13 C00G O2 113.02(11) . . ?
C17 C00G O2 120.00(11) . . ?
C17 C00G C13 126.78(12) . . ?
C22 C21 C26 116.19(13) . . ?
C22 C21 C18 117.35(12) . . ?
C26 C21 C18 126.42(13) . . ?
C35 C40 C41 122.44(12) . . ?
C39 C40 C35 118.79(13) . . ?
C39 C40 C41 118.77(13) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.69(13) . . ?
C25 C26 H26 119.7 . . ?
N2 C23 C22 116.20(12) . . ?
N2 C23 C24 128.71(13) . . ?
C22 C23 C24 114.93(13) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.06(12) . . ?
C17 C16 H16 119.5 . . ?
O1 C1 Cu1 117.89(10) . . ?
O1 C1 C2 116.28(12) . . ?
C2 C1 Cu1 125.34(9) . . ?
C8 C7 C2 118.75(13) . . ?
C12 C7 C2 123.11(13) . . ?
C12 C7 C8 118.14(13) . . ?
C52 C47 N2 119.55(14) . . ?
C52 C47 C48 119.86(14) . . ?
C48 C47 N2 120.55(13) . . ?
C35 C36 C44 121.83(13) . . ?
C37 C36 C35 119.47(13) . . ?
C37 C36 C44 118.70(13) . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C3 C4 C5 113.78(11) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C40 C41 H41 107.8 . . ?
C40 C41 C42 111.85(12) . . ?
C40 C41 C43 111.27(12) . . ?
C42 C41 H41 107.8 . . ?
C43 C41 H41 107.8 . . ?
C43 C41 C42 110.04(12) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.16(13) . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.99(13) . . ?
C26 C25 C29 121.66(14) . . ?
C24 C25 C29 118.25(14) . . ?
C31 C32 C15 110.06(12) . . ?
C34 C32 C15 108.81(13) . . ?
C34 C32 C31 108.34(14) . . ?
C33 C32 C15 112.58(13) . . ?
C33 C32 C31 107.63(15) . . ?
C33 C32 C34 109.33(17) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 C40 121.70(14) . . ?
C38 C39 H39 119.2 . . ?
C17 C18 C20 109.22(12) . . ?
C21 C18 C17 105.98(11) . . ?
C21 C18 C20 108.67(12) . . ?
C19 C18 C17 111.74(13) . . ?
C19 C18 C21 111.96(13) . . ?
C19 C18 C20 109.17(14) . . ?
C47 C52 C54 122.38(14) . . ?
C51 C52 C47 119.11(16) . . ?
C51 C52 C54 118.50(15) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.97(15) . . ?
C9 C8 H8 119.5 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.03(14) . . ?
C38 C37 H37 119.5 . . ?
C7 C12 H12 119.6 . . ?
C7 C12 C11 120.71(16) . . ?
C11 C12 H12 119.6 . . ?
C47 C48 C56 120.66(13) . . ?
C49 C48 C47 118.52(16) . . ?
C49 C48 C56 120.82(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 111.96(13) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C36 C44 H44 107.9 . . ?
C36 C44 C46 110.36(15) . . ?
C45 C44 C36 111.83(15) . . ?
C45 C44 H44 107.9 . . ?
C45 C44 C46 110.88(16) . . ?
C46 C44 H44 107.9 . . ?
C39 C38 C37 119.40(14) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C52 C51 H51 119.4 . . ?
C50 C51 C52 121.15(17) . . ?
C50 C51 H51 119.4 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C30 C29 C25 110.04(14) . . ?
C30 C29 C28 108.36(17) . . ?
C30 C29 C27 109.22(18) . . ?
C28 C29 C25 112.45(14) . . ?
C28 C29 C27 107.95(17) . . ?
C27 C29 C25 108.75(14) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.05(16) . . ?
C10 C9 H9 120.0 . . ?
C52 C54 H54 107.7 . . ?
C52 C54 C53 111.84(18) . . ?
C52 C54 C55 111.41(17) . . ?
C53 C54 H54 107.7 . . ?
C55 C54 H54 107.7 . . ?
C55 C54 C53 110.30(16) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.63(17) . . ?
C50 C49 H49 119.2 . . ?
C66 C63 P2 108.59(15) . . ?
C66 C63 C64 107.8(2) . . ?
C66 C63 C65 110.9(2) . . ?
C64 C63 P2 108.42(15) . . ?
C64 C63 C65 107.7(2) . . ?
C65 C63 P2 113.32(18) . . ?
C65A C63 P2 121.3(3) . . ?
C65A C63 C66A 109.7(5) . . ?
C65A C63 C64A 109.3(4) . . ?
C66A C63 P2 108.8(3) . . ?
C66A C63 C64A 99.1(5) . . ?
C64A C63 P2 106.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.31(16) . . ?
C10 C11 H11 119.8 . . ?
C9 C10 C11 119.80(14) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C60 C59 P2 115.77(15) . . ?
C60 C59 C62 105.8(2) . . ?
C61 C59 P2 109.66(15) . . ?
C61 C59 C60 111.3(2) . . ?
C61 C59 C62 106.0(3) . . ?
C62 C59 P2 107.77(16) . . ?
C48 C56 H56 107.4 . . ?
C48 C56 C58 111.79(15) . . ?
C48 C56 C57 113.38(16) . . ?
C58 C56 H56 107.4 . . ?
C58 C56 C57 109.09(16) . . ?
C57 C56 H56 107.4 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C51 C50 C49 119.63(15) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C69 C67 P2 107.1(2) . . ?
C69 C67 C68 101.5(3) . . ?
C70 C67 P2 119.5(3) . . ?
C70 C67 C69 109.8(3) . . ?
C70 C67 C68 110.0(3) . . ?
C68 C67 P2 107.45(18) . . ?
C68A C67 P2 107.5(3) . . ?
C68A C67 C70A 103.5(6) . . ?
C69A C67 P2 111.9(5) . . ?
C69A C67 C68A 113.0(6) . . ?
C69A C67 C70A 111.9(6) . . ?
C70A C67 P2 108.7(3) . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C65A H65D 109.5 . . ?
C63 C65A H65E 109.5 . . ?
C63 C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C63 C66A H66D 109.5 . . ?
C63 C66A H66E 109.5 . . ?
C63 C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C63 C64A H64D 109.5 . . ?
C63 C64A H64E 109.5 . . ?
C63 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C67 C68A H68D 109.5 . . ?
C67 C68A H68E 109.5 . . ?
C67 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67 C69A H69D 109.5 . . ?
C67 C69A H69E 109.5 . . ?
C67 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67 C70A H70D 109.5 . . ?
C67 C70A H70E 109.5 . . ?
C67 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P2 C63 C66 -35.7(2) . . . . ?
Cu1 P2 C63 C64 81.16(17) . . . . ?
Cu1 P2 C63 C65 -159.3(2) . . . . ?
Cu1 P2 C63 C65A 160.0(5) . . . . ?
Cu1 P2 C63 C66A -71.3(4) . . . . ?
Cu1 P2 C63 C64A 34.5(3) . . . . ?
Cu1 P2 C59 C60 -178.02(17) . . . . ?
Cu1 P2 C59 C61 -51.1(2) . . . . ?
Cu1 P2 C59 C62 63.8(2) . . . . ?
Cu1 P2 C67 C69 70.5(3) . . . . ?
Cu1 P2 C67 C70 -164.0(3) . . . . ?
Cu1 P2 C67 C68 -37.9(2) . . . . ?
Cu1 P2 C67 C68A -81.0(5) . . . . ?
Cu1 P2 C67 C69A 43.6(6) . . . . ?
Cu1 P2 C67 C70A 167.6(5) . . . . ?
Al1 O2 C22 C21 169.79(10) . . . . ?
Al1 O2 C22 C23 -2.41(14) . . . . ?
Al1 O2 C00G C13 5.13(13) . . . . ?
Al1 O2 C00G C17 -170.11(10) . . . . ?
Al1 O1 C1 Cu1 -165.99(6) . . . . ?
Al1 O1 C1 C2 6.43(14) . . . . ?
Al1 N1 C13 C14 173.01(11) . . . . ?
Al1 N1 C13 C00G -4.07(15) . . . . ?
Al1 N1 C35 C40 88.86(14) . . . . ?
Al1 N1 C35 C36 -91.88(14) . . . . ?
Al1 N2 C23 C22 -2.01(16) . . . . ?
Al1 N2 C23 C24 -177.12(12) . . . . ?
Al1 N2 C47 C52 -91.98(16) . . . . ?
Al1 N2 C47 C48 90.24(15) . . . . ?
Al1 C3 C2 C1 5.28(14) . . . . ?
Al1 C3 C2 C7 -173.80(11) . . . . ?
Al1 C3 C4 C5 -72.92(16) . . . . ?
O2 C22 C21 C26 -176.44(12) . . . . ?
O2 C22 C21 C18 1.53(19) . . . . ?
O2 C22 C23 N2 2.86(17) . . . . ?
O2 C22 C23 C24 178.65(11) . . . . ?
N1 Al1 O1 C1 -114.79(9) . . . . ?
N1 C13 C14 C15 -174.77(13) . . . . ?
N1 C13 C00G O2 -0.97(16) . . . . ?
N1 C13 C00G C17 173.88(13) . . . . ?
N1 C35 C40 C41 -0.73(19) . . . . ?
N1 C35 C40 C39 178.42(13) . . . . ?
N1 C35 C36 C37 -177.44(13) . . . . ?
N1 C35 C36 C44 1.6(2) . . . . ?
N2 Al1 O1 C1 112.25(9) . . . . ?
N2 C23 C24 C25 170.58(14) . . . . ?
N2 C47 C52 C51 -174.40(14) . . . . ?
N2 C47 C52 C54 4.3(2) . . . . ?
N2 C47 C48 C49 174.55(13) . . . . ?
N2 C47 C48 C56 -4.6(2) . . . . ?
C22 O2 C00G C13 134.60(11) . . . . ?
C22 O2 C00G C17 -40.63(16) . . . . ?
C22 C21 C26 C25 1.1(2) . . . . ?
C22 C21 C18 C17 -40.30(17) . . . . ?
C22 C21 C18 C20 76.97(16) . . . . ?
C22 C21 C18 C19 -162.36(14) . . . . ?
C22 C23 C24 C25 -4.6(2) . . . . ?
C13 N1 C35 C40 -75.62(15) . . . . ?
C13 N1 C35 C36 103.64(14) . . . . ?
C3 Al1 O1 C1 -2.80(9) . . . . ?
C3 C2 C1 Cu1 163.60(10) . . . . ?
C3 C2 C1 O1 -8.19(17) . . . . ?
C3 C2 C7 C8 128.27(16) . . . . ?
C3 C2 C7 C12 -52.1(2) . . . . ?
C3 C4 C5 C6 174.76(15) . . . . ?
C35 N1 C13 C14 -21.05(19) . . . . ?
C35 N1 C13 C00G 161.87(11) . . . . ?
C35 C40 C41 C42 -128.39(14) . . . . ?
C35 C40 C41 C43 108.09(15) . . . . ?
C35 C40 C39 C38 -0.7(2) . . . . ?
C35 C36 C37 C38 -1.3(2) . . . . ?
C35 C36 C44 C45 130.85(17) . . . . ?
C35 C36 C44 C46 -105.22(17) . . . . ?
C14 C13 C00G O2 -178.45(11) . . . . ?
C14 C13 C00G C17 -3.6(2) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C14 C15 C32 C31 -125.30(15) . . . . ?
C14 C15 C32 C34 116.13(16) . . . . ?
C14 C15 C32 C33 -5.2(2) . . . . ?
C2 C3 C4 C5 113.87(15) . . . . ?
C2 C7 C8 C9 -179.32(14) . . . . ?
C2 C7 C12 C11 -179.85(15) . . . . ?
C00G O2 C22 C21 40.53(16) . . . . ?
C00G O2 C22 C23 -131.68(12) . . . . ?
C00G C13 C14 C15 2.33(19) . . . . ?
C00G C17 C16 C15 -0.5(2) . . . . ?
C00G C17 C18 C21 40.12(17) . . . . ?
C00G C17 C18 C20 -76.78(16) . . . . ?
C00G C17 C18 C19 162.32(14) . . . . ?
C21 C22 C23 N2 -168.71(13) . . . . ?
C21 C22 C23 C24 7.1(2) . . . . ?
C21 C26 C25 C24 0.8(2) . . . . ?
C21 C26 C25 C29 177.24(14) . . . . ?
C40 C35 C36 C37 1.8(2) . . . . ?
C40 C35 C36 C44 -179.15(13) . . . . ?
C40 C39 C38 C37 1.2(3) . . . . ?
C26 C21 C18 C17 137.44(14) . . . . ?
C26 C21 C18 C20 -105.29(17) . . . . ?
C26 C21 C18 C19 15.4(2) . . . . ?
C26 C25 C29 C30 125.88(18) . . . . ?
C26 C25 C29 C28 5.0(2) . . . . ?
C26 C25 C29 C27 -114.53(18) . . . . ?
C23 N2 C47 C52 79.94(16) . . . . ?
C23 N2 C47 C48 -97.84(15) . . . . ?
C23 C22 C21 C26 -5.4(2) . . . . ?
C23 C22 C21 C18 172.56(13) . . . . ?
C23 C24 C25 C26 1.1(2) . . . . ?
C23 C24 C25 C29 -175.51(14) . . . . ?
C16 C15 C14 C13 -0.5(2) . . . . ?
C16 C15 C32 C31 54.03(19) . . . . ?
C16 C15 C32 C34 -64.54(18) . . . . ?
C16 C15 C32 C33 174.11(16) . . . . ?
C16 C17 C00G O2 177.24(11) . . . . ?
C16 C17 C00G C13 2.7(2) . . . . ?
C16 C17 C18 C21 -138.22(14) . . . . ?
C16 C17 C18 C20 104.88(17) . . . . ?
C16 C17 C18 C19 -16.0(2) . . . . ?
C1 C2 C7 C8 -50.82(18) . . . . ?
C1 C2 C7 C12 128.78(15) . . . . ?
C7 C2 C1 Cu1 -17.20(16) . . . . ?
C7 C2 C1 O1 171.01(12) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 C12 C11 C10 -0.8(3) . . . . ?
C47 N2 C23 C22 -174.86(12) . . . . ?
C47 N2 C23 C24 10.0(2) . . . . ?
C47 C52 C51 C50 -1.0(3) . . . . ?
C47 C52 C54 C53 124.67(16) . . . . ?
C47 C52 C54 C55 -111.37(18) . . . . ?
C47 C48 C49 C50 0.6(2) . . . . ?
C47 C48 C56 C58 78.10(19) . . . . ?
C47 C48 C56 C57 -158.10(15) . . . . ?
C36 C35 C40 C41 180.00(13) . . . . ?
C36 C35 C40 C39 -0.9(2) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
C4 C3 C2 C1 179.79(12) . . . . ?
C4 C3 C2 C7 0.7(2) . . . . ?
C41 C40 C39 C38 178.52(15) . . . . ?
C24 C25 C29 C30 -57.6(2) . . . . ?
C24 C25 C29 C28 -178.51(17) . . . . ?
C24 C25 C29 C27 62.0(2) . . . . ?
C32 C15 C14 C13 178.82(12) . . . . ?
C32 C15 C16 C17 -179.82(13) . . . . ?
C39 C40 C41 C42 52.46(18) . . . . ?
C39 C40 C41 C43 -71.06(17) . . . . ?
C18 C17 C00G O2 -1.27(19) . . . . ?
C18 C17 C00G C13 -175.80(13) . . . . ?
C18 C17 C16 C15 177.84(13) . . . . ?
C18 C21 C26 C25 -176.62(14) . . . . ?
C52 C47 C48 C49 -3.2(2) . . . . ?
C52 C47 C48 C56 177.64(14) . . . . ?
C52 C51 C50 C49 -1.6(3) . . . . ?
C8 C7 C12 C11 -0.2(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C37 C36 C44 C45 -50.1(2) . . . . ?
C37 C36 C44 C46 73.82(19) . . . . ?
C12 C7 C8 C9 1.1(2) . . . . ?
C12 C11 C10 C9 1.1(3) . . . . ?
C48 C47 C52 C51 3.4(2) . . . . ?
C48 C47 C52 C54 -177.87(15) . . . . ?
C48 C49 C50 C51 1.8(3) . . . . ?
C44 C36 C37 C38 179.62(16) . . . . ?
C51 C52 C54 C53 -56.6(2) . . . . ?
C51 C52 C54 C55 67.4(2) . . . . ?
C54 C52 C51 C50 -179.76(17) . . . . ?
C49 C48 C56 C58 -101.02(19) . . . . ?
C49 C48 C56 C57 22.8(2) . . . . ?
C63 P2 C59 C60 -55.9(2) . . . . ?
C63 P2 C59 C61 71.0(2) . . . . ?
C63 P2 C59 C62 -174.1(2) . . . . ?
C63 P2 C67 C69 -50.9(3) . . . . ?
C63 P2 C67 C70 74.7(3) . . . . ?
C63 P2 C67 C68 -159.3(2) . . . . ?
C63 P2 C67 C68A 157.7(5) . . . . ?
C63 P2 C67 C69A -77.8(6) . . . . ?
C63 P2 C67 C70A 46.3(5) . . . . ?
C59 P2 C63 C66 -155.52(19) . . . . ?
C59 P2 C63 C64 -38.70(19) . . . . ?
C59 P2 C63 C65 80.8(2) . . . . ?
C59 P2 C63 C65A 40.2(5) . . . . ?
C59 P2 C63 C66A 168.8(4) . . . . ?
C59 P2 C63 C64A -85.3(3) . . . . ?
C59 P2 C67 C69 -172.4(3) . . . . ?
C59 P2 C67 C70 -46.9(3) . . . . ?
C59 P2 C67 C68 79.2(2) . . . . ?
C59 P2 C67 C68A 36.1(5) . . . . ?
C59 P2 C67 C69A 160.7(6) . . . . ?
C59 P2 C67 C70A -75.3(5) . . . . ?
C56 C48 C49 C50 179.77(16) . . . . ?
C67 P2 C63 C66 82.9(2) . . . . ?
C67 P2 C63 C64 -160.27(18) . . . . ?
C67 P2 C63 C65 -40.8(2) . . . . ?
C67 P2 C63 C65A -81.4(5) . . . . ?
C67 P2 C63 C66A 47.2(4) . . . . ?
C67 P2 C63 C64A 153.1(3) . . . . ?
C67 P2 C59 C60 65.4(2) . . . . ?
C67 P2 C59 C61 -167.7(2) . . . . ?
C67 P2 C59 C62 -52.8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.988 0.000 0.000 806.1 141.9 ?
2 0.141 0.406 0.450 8.1 0.0 ?
3 0.281 0.444 0.030 7.2 0.0 ?
4 0.719 0.556 0.970 7.2 0.0 ?
5 0.859 0.594 0.550 8.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-Et
_database_code_depnum_ccdc_archive 'CCDC 2157973'
loop_
_audit_author_name
_audit_author_address
'Caitilin McManus'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-03-11 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H99 Al Cu N2 O2 P, C3 H7'
_chemical_formula_sum            'C69 H106 Al Cu N2 O2 P'
_chemical_formula_weight         1117.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H80 Al1 O3 N2 P1 Cu1'
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.8505(2)
_cell_length_b                   23.4691(4)
_cell_length_c                   20.3996(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.351(2)
_cell_angle_gamma                90
_cell_volume                     6625.49(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12831
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.3410
_cell_measurement_theta_min      4.1920
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37124
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.261
_diffrn_reflns_theta_min         3.708
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -15.00   1.00    1.00    --  -41.65 -57.00   0.00   97
  2  ω     -5.00  20.00   1.00    1.00    --  -41.65  19.00 -60.00   25
  3  ω    -41.00  26.00   1.00    1.00    --  -41.65  57.00 150.00   67
  4  ω     -2.00  32.00   1.00    1.00    --  -41.65  19.00  90.00   34
  5  ω      2.00  31.00   1.00    1.00    --  -41.65  37.00-150.00   29
  6  ω     -4.00  22.00   1.00    1.00    --  -41.65  19.00 -30.00   26
  7  ω     41.00  68.00   1.00    2.75    --  111.00 -45.00   0.00   27
  8  ω     40.00  70.00   1.00    2.75    --  111.00 -45.00-120.00   30
  9  ω     41.00  72.00   1.00    2.75    --  111.00 -45.00 -30.00   31
 10  ω     69.00  94.00   1.00    2.75    --  111.00 178.00 120.00   25
 11  ω    113.00 139.00   1.00    2.75    --  111.00 178.00 120.00   26
 12  ω     43.00  70.00   1.00    2.75    --  111.00 -45.00-180.00   27
 13  ω     40.00  70.00   1.00    2.75    --  111.00 -45.00 -90.00   30
 14  ω    112.00 165.00   1.00    2.75    --  111.00  77.00-120.00   53
 15  ω     41.00  67.00   1.00    2.75    --  111.00 -45.00 -60.00   26
 16  ω     63.00  89.00   1.00    2.75    --  111.00 178.00  30.00   26
 17  ω     59.00  90.00   1.00    2.75    --  111.00 -61.00 -60.00   31
 18  ω    104.00 141.00   1.00    2.75    --  111.00 111.00-180.00   37
 19  ω    112.00 146.00   1.00    2.75    --  111.00 178.00  30.00   34
 20  ω    104.00 154.00   1.00    2.75    --  111.00 111.00 -30.00   50
 21  ω     63.00  88.00   1.00    2.75    --  111.00 -61.00   0.00   25
 22  ω     44.00  69.00   1.00    2.75    --  111.00 -45.00-150.00   25
 23  ω    123.00 161.00   1.00    2.75    --  111.00  15.00-180.00   38
 24  ω     41.00  67.00   1.00    2.75    --  111.00 -45.00  30.00   26
 25  ω     64.00  91.00   1.00    2.75    --  111.00 -61.00-180.00   27
 26  ω     41.00  93.00   1.00    2.75    --  111.00 -61.00  90.00   52
 27  ω    -87.00 -83.00   1.00    1.00    --  -41.65 125.00-120.00    4
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0129841000
_diffrn_orient_matrix_UB_12      -0.0511224000
_diffrn_orient_matrix_UB_13      0.0468900000
_diffrn_orient_matrix_UB_21      0.0944954000
_diffrn_orient_matrix_UB_22      -0.0159958000
_diffrn_orient_matrix_UB_23      -0.0327997000
_diffrn_orient_matrix_UB_31      0.0573844000
_diffrn_orient_matrix_UB_32      0.0379324000
_diffrn_orient_matrix_UB_33      0.0493939000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11337
_reflns_number_total             13709
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         13709
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+2.5084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1B \\sim C1A \\sim C23: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C101 \\sim C100 \\sim C102: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
3. Others
 Sof(C70A)=Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(1)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=1-FVAR(2)
 Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(C101)=Sof(H10C)=Sof(H10D)=Sof(C100)=
 Sof(H10E)=Sof(H10F)=Sof(H10G)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C48(H48), C51(H51), C36(H36), C40(H40)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C102(H10A,H10B), C101(H10C,H10D), C1A(H1AA,H1AB),
 C1B(H1BA,H1BB)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C19(H19), C21(H21), C10(H10), C32(H32), C46(H46), C34(H34),
 C44(H44), C45(H45), C33(H33)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C53(H53A,H53B,
 H53C), C39(H39A,H39B,H39C), C29(H29A,H29B,H29C), C52(H52A,H52B,H52C), C27(H27A,
 H27B,H27C), C60(H60A,H60B,H60C), C50(H50A,H50B,H50C), C49(H49A,H49B,H49C),
 C7(H7A,H7B,H7C), C59(H59A,H59B,H59C), C4(H4A,H4B,H4C), C56(H56A,H56B,H56C),
 C41(H41A,H41B,H41C), C61(H61A,H61B,H61C), C37(H37A,H37B,H37C), C55(H55A,H55B,
 H55C), C70(H70A,H70B,H70C), C57(H57A,H57B,H57C), C63(H63A,H63B,H63C), C68(H68A,
 H68B,H68C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C69(H69A,H69B,H69C),
 C38(H38A,H38B,H38C), C100(H10E,H10F,H10G), C70A(H70D,H70E,H70F), C68A(H68D,
 H68E,H68F), C69A(H69D,H69E,H69F), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.39014(2) 0.35320(2) 0.71508(2) 0.03067(8) Uani 1 1 d . . . . .
P1 P 0.53789(3) 0.38428(2) 0.74100(2) 0.02779(10) Uani 1 1 d . . . . .
Al1 Al 0.12655(3) 0.30179(2) 0.59572(2) 0.02076(10) Uani 1 1 d . . . . .
O2 O 0.00456(8) 0.30082(5) 0.53617(5) 0.0217(2) Uani 1 1 d . . . . .
O1 O 0.25043(8) 0.29691(5) 0.63710(5) 0.0240(2) Uani 1 1 d . . . . .
N1 N 0.17341(10) 0.33863(6) 0.51900(7) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.08043(10) 0.22589(6) 0.61127(7) 0.0232(3) Uani 1 1 d . . . . .
C22 C 0.10763(12) 0.34629(7) 0.46622(8) 0.0233(3) Uani 1 1 d . . . . .
C17 C 0.01536(12) 0.32446(7) 0.47370(8) 0.0224(3) Uani 1 1 d . . . . .
C18 C -0.05751(11) 0.32038(7) 0.42612(8) 0.0234(3) Uani 1 1 d . . . . .
C9 C -0.00300(12) 0.20853(7) 0.57659(8) 0.0232(3) Uani 1 1 d . . . . .
C13 C -0.12089(11) 0.24029(7) 0.48988(8) 0.0235(3) Uani 1 1 d . . . . .
C8 C -0.04463(11) 0.24859(6) 0.53370(8) 0.0216(3) Uani 1 1 d . . . . .
C14 C -0.15051(11) 0.28920(7) 0.44309(8) 0.0255(3) Uani 1 1 d . . . . .
C42 C 0.26319(12) 0.36824(8) 0.51135(8) 0.0257(3) Uani 1 1 d . . . . .
C12 C -0.16496(12) 0.18640(7) 0.49154(8) 0.0265(3) Uani 1 1 d . . . . .
H12 H -0.217747 0.178553 0.463337 0.032 Uiso 1 1 calc R U . . .
C19 C -0.03848(12) 0.34489(7) 0.36541(8) 0.0257(3) Uani 1 1 d . . . . .
H19 H -0.085600 0.343941 0.331611 0.031 Uiso 1 1 calc R U . . .
C5 C 0.09327(12) 0.35350(7) 0.66955(8) 0.0252(3) Uani 1 1 d . . . . .
C47 C 0.34642(13) 0.33837(9) 0.49228(8) 0.0313(4) Uani 1 1 d . . . . .
C21 C 0.12313(12) 0.37079(7) 0.40473(8) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.182621 0.387292 0.396938 0.032 Uiso 1 1 calc R U . . .
C11 C -0.13042(13) 0.14458(7) 0.53499(9) 0.0275(3) Uani 1 1 d . . . . .
C30 C 0.11260(12) 0.18841(7) 0.66344(8) 0.0266(3) Uani 1 1 d . . . . .
C2 C 0.17274(13) 0.35636(8) 0.71098(9) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.26174(12) 0.33064(7) 0.68604(8) 0.0262(3) Uani 1 1 d . . . . .
C10 C -0.04979(12) 0.15546(7) 0.57715(8) 0.0268(3) Uani 1 1 d . . . . .
H10 H -0.027137 0.127182 0.605781 0.032 Uiso 1 1 calc R U . . .
C20 C 0.05050(12) 0.37077(7) 0.35501(8) 0.0263(3) Uani 1 1 d . . . . .
C67 C 0.06878(14) 0.39734(8) 0.28759(9) 0.0311(4) Uani 1 1 d . . . . .
C35 C 0.06450(15) 0.18808(8) 0.72295(9) 0.0339(4) Uani 1 1 d . . . . .
C31 C 0.19038(13) 0.15120(8) 0.65471(10) 0.0332(4) Uani 1 1 d . . . . .
C43 C 0.26589(13) 0.42824(8) 0.51849(9) 0.0309(4) Uani 1 1 d . . . . .
C15 C -0.20510(13) 0.26720(8) 0.38128(10) 0.0344(4) Uani 1 1 d . . . . .
H15A H -0.261986 0.247127 0.393551 0.052 Uiso 1 1 calc R U . . .
H15B H -0.164138 0.241898 0.358024 0.052 Uiso 1 1 calc R U . . .
H15C H -0.223352 0.298791 0.353567 0.052 Uiso 1 1 calc R U . . .
C26 C -0.17762(15) 0.08531(8) 0.53736(10) 0.0354(4) Uani 1 1 d . . . . .
C48 C 0.34705(15) 0.27422(9) 0.48653(10) 0.0383(4) Uani 1 1 d . . . . .
H48 H 0.311772 0.258878 0.523276 0.046 Uiso 1 1 calc R U . . .
C6 C -0.00122(13) 0.38109(9) 0.68599(10) 0.0357(4) Uani 1 1 d . . . . .
H6A H -0.046861 0.351621 0.697088 0.043 Uiso 1 1 calc R U . . .
H6B H 0.009322 0.405156 0.724271 0.043 Uiso 1 1 calc R U . . .
C51 C 0.18136(15) 0.46208(8) 0.54229(10) 0.0365(4) Uani 1 1 d . . . . .
H51 H 0.130018 0.435241 0.552754 0.044 Uiso 1 1 calc R U . . .
C32 C 0.21894(16) 0.11456(9) 0.70608(12) 0.0448(5) Uani 1 1 d . . . . .
H32 H 0.270521 0.089870 0.700648 0.054 Uiso 1 1 calc R U . . .
C16 C -0.21664(14) 0.33048(9) 0.47919(11) 0.0382(4) Uani 1 1 d . . . . .
H16A H -0.233321 0.362083 0.451083 0.057 Uiso 1 1 calc R U . . .
H16B H -0.183404 0.344162 0.518305 0.057 Uiso 1 1 calc R U . . .
H16C H -0.274402 0.310889 0.490683 0.057 Uiso 1 1 calc R U . . .
C46 C 0.42799(14) 0.36993(11) 0.47748(10) 0.0418(5) Uani 1 1 d . . . . .
H46 H 0.482854 0.350858 0.464448 0.050 Uiso 1 1 calc R U . . .
C34 C 0.09611(18) 0.15018(9) 0.77256(10) 0.0457(5) Uani 1 1 d . . . . .
H34 H 0.064475 0.149460 0.811896 0.055 Uiso 1 1 calc R U . . .
C44 C 0.35006(15) 0.45719(9) 0.50274(10) 0.0412(5) Uani 1 1 d . . . . .
H44 H 0.352129 0.496650 0.506682 0.049 Uiso 1 1 calc R U . . .
C54 C 0.54298(16) 0.46509(9) 0.73553(11) 0.0434(5) Uani 1 1 d . . . . .
C45 C 0.42978(15) 0.42886(11) 0.48159(11) 0.0477(5) Uani 1 1 d . . . . .
H45 H 0.484388 0.449020 0.470149 0.057 Uiso 1 1 calc R U . . .
C36 C 0.24081(15) 0.14749(9) 0.59058(11) 0.0409(4) Uani 1 1 d . . . . .
H36 H 0.223324 0.181396 0.564687 0.049 Uiso 1 1 calc R U . . .
C3 C 0.18143(15) 0.38379(9) 0.77900(10) 0.0371(4) Uani 1 1 d . . . . .
H3A H 0.120800 0.378767 0.800454 0.045 Uiso 1 1 calc R U . . .
H3B H 0.231087 0.363933 0.804967 0.045 Uiso 1 1 calc R U . . .
C40 C -0.02102(17) 0.22635(9) 0.73528(10) 0.0413(5) Uani 1 1 d . . . . .
H40 H -0.030099 0.251813 0.697455 0.050 Uiso 1 1 calc R U . . .
C58 C 0.56911(16) 0.36000(9) 0.82758(10) 0.0402(4) Uani 1 1 d . . . . .
C33 C 0.17257(19) 0.11423(10) 0.76428(12) 0.0516(6) Uani 1 1 d . . . . .
H33 H 0.192953 0.089729 0.797897 0.062 Uiso 1 1 calc R U . . .
C28 C -0.22121(18) 0.07664(10) 0.60436(12) 0.0508(6) Uani 1 1 d . . . . .
H28A H -0.248059 0.039013 0.606632 0.076 Uiso 1 1 calc R U . . .
H28B H -0.271187 0.104301 0.610178 0.076 Uiso 1 1 calc R U . . .
H28C H -0.171714 0.081154 0.638301 0.076 Uiso 1 1 calc R U . . .
C53 C 0.21018(19) 0.49514(10) 0.60478(12) 0.0493(5) Uani 1 1 d . . . . .
H53A H 0.234171 0.469085 0.637864 0.074 Uiso 1 1 calc R U . . .
H53B H 0.154789 0.514823 0.620267 0.074 Uiso 1 1 calc R U . . .
H53C H 0.259637 0.522251 0.595377 0.074 Uiso 1 1 calc R U . . .
C39 C -0.0016(2) 0.26342(11) 0.79640(11) 0.0554(6) Uani 1 1 d . . . . .
H39A H -0.054469 0.289365 0.801175 0.083 Uiso 1 1 calc R U . . .
H39B H 0.056998 0.284583 0.791737 0.083 Uiso 1 1 calc R U . . .
H39C H 0.004686 0.239496 0.834503 0.083 Uiso 1 1 calc R U . . .
C29 C -0.10103(17) 0.03876(8) 0.52770(11) 0.0436(5) Uani 1 1 d . . . . .
H29A H -0.049866 0.042769 0.560567 0.065 Uiso 1 1 calc R U . . .
H29B H -0.075212 0.042608 0.484961 0.065 Uiso 1 1 calc R U . . .
H29C H -0.130289 0.001891 0.531544 0.065 Uiso 1 1 calc R U . . .
C52 C 0.1408(2) 0.50359(10) 0.49000(13) 0.0533(6) Uani 1 1 d . . . . .
H52A H 0.190351 0.529890 0.478451 0.080 Uiso 1 1 calc R U . . .
H52B H 0.087465 0.524217 0.507074 0.080 Uiso 1 1 calc R U . . .
H52C H 0.119048 0.482636 0.451756 0.080 Uiso 1 1 calc R U . . .
C27 C -0.25573(18) 0.07731(10) 0.48268(13) 0.0532(6) Uani 1 1 d . . . . .
H27A H -0.280061 0.039041 0.483922 0.080 Uiso 1 1 calc R U . . .
H27B H -0.228456 0.084243 0.440911 0.080 Uiso 1 1 calc R U . . .
H27C H -0.307584 0.103639 0.488969 0.080 Uiso 1 1 calc R U . . .
C62 C 0.62335(16) 0.35257(12) 0.68126(12) 0.0512(6) Uani 1 1 d . . . . .
C60 C 0.66046(19) 0.38708(12) 0.85977(12) 0.0567(6) Uani 1 1 d . . . . .
H60A H 0.715107 0.378549 0.834013 0.085 Uiso 1 1 calc R U . . .
H60B H 0.671093 0.371947 0.903189 0.085 Uiso 1 1 calc R U . . .
H60C H 0.652176 0.427623 0.862188 0.085 Uiso 1 1 calc R U . . .
C50 C 0.29468(18) 0.25459(12) 0.42315(13) 0.0556(6) Uani 1 1 d . . . . .
H50A H 0.325747 0.270648 0.386215 0.083 Uiso 1 1 calc R U . . .
H50B H 0.228624 0.267001 0.422841 0.083 Uiso 1 1 calc R U . . .
H50C H 0.296766 0.213763 0.420567 0.083 Uiso 1 1 calc R U . . .
C49 C 0.44896(18) 0.24834(13) 0.49031(12) 0.0549(6) Uani 1 1 d . . . . .
H49A H 0.444341 0.207524 0.489693 0.082 Uiso 1 1 calc R U . . .
H49B H 0.482137 0.260346 0.530184 0.082 Uiso 1 1 calc R U . . .
H49C H 0.484123 0.260957 0.453406 0.082 Uiso 1 1 calc R U . . .
C7 C -0.04448(18) 0.41647(11) 0.63058(12) 0.0539(6) Uani 1 1 d . . . . .
H7A H -0.055996 0.392811 0.592675 0.081 Uiso 1 1 calc R U . . .
H7B H -0.000561 0.446494 0.620239 0.081 Uiso 1 1 calc R U . . .
H7C H -0.104439 0.432644 0.643532 0.081 Uiso 1 1 calc R U . . .
C59 C 0.4829(2) 0.37216(13) 0.87022(11) 0.0607(7) Uani 1 1 d . . . . .
H59A H 0.475914 0.412570 0.875636 0.091 Uiso 1 1 calc R U . . .
H59B H 0.493572 0.354610 0.912401 0.091 Uiso 1 1 calc R U . . .
H59C H 0.425101 0.356928 0.849331 0.091 Uiso 1 1 calc R U . . .
C4 C 0.20586(19) 0.44682(10) 0.77822(11) 0.0476(5) Uani 1 1 d . . . . .
H4A H 0.156221 0.467087 0.753662 0.071 Uiso 1 1 calc R U . . .
H4B H 0.266647 0.452233 0.758112 0.071 Uiso 1 1 calc R U . . .
H4C H 0.210152 0.461000 0.822381 0.071 Uiso 1 1 calc R U . . .
C56 C 0.4945(2) 0.49176(11) 0.79373(13) 0.0569(6) Uani 1 1 d . . . . .
H56A H 0.431792 0.475096 0.798034 0.085 Uiso 1 1 calc R U . . .
H56B H 0.487882 0.532061 0.786838 0.085 Uiso 1 1 calc R U . . .
H56C H 0.533299 0.484952 0.833036 0.085 Uiso 1 1 calc R U . . .
C102 C 1.0220(2) 0.52564(16) 1.01711(18) 0.0463(8) Uani 0.842(7) 1 d . U P A 1
H10A H 0.986611 0.559321 1.002602 0.056 Uiso 0.842(7) 1 calc R U P A 1
H10B H 1.088049 0.529850 1.003742 0.056 Uiso 0.842(7) 1 calc R U P A 1
C41 C -0.11434(19) 0.19245(12) 0.74202(13) 0.0535(6) Uani 1 1 d . . . . .
H41A H -0.107476 0.167357 0.779081 0.080 Uiso 1 1 calc R U . . .
H41B H -0.127175 0.170479 0.702940 0.080 Uiso 1 1 calc R U . . .
H41C H -0.166973 0.218242 0.748278 0.080 Uiso 1 1 calc R U . . .
C61 C 0.5811(2) 0.29495(11) 0.82732(14) 0.0608(7) Uani 1 1 d . . . . .
H61A H 0.527199 0.277941 0.803537 0.091 Uiso 1 1 calc R U . . .
H61B H 0.583659 0.281090 0.871634 0.091 Uiso 1 1 calc R U . . .
H61C H 0.639820 0.285139 0.806622 0.091 Uiso 1 1 calc R U . . .
C37 C 0.2060(2) 0.09497(12) 0.55155(13) 0.0597(6) Uani 1 1 d . . . . .
H37A H 0.237566 0.093622 0.510565 0.090 Uiso 1 1 calc R U . . .
H37B H 0.137328 0.097281 0.543325 0.090 Uiso 1 1 calc R U . . .
H37C H 0.221183 0.061141 0.576334 0.090 Uiso 1 1 calc R U . . .
C55 C 0.4817(2) 0.48357(12) 0.67417(14) 0.0618(7) Uani 1 1 d . . . . .
H55A H 0.510351 0.469001 0.635528 0.093 Uiso 1 1 calc R U . . .
H55B H 0.479305 0.524412 0.672058 0.093 Uiso 1 1 calc R U . . .
H55C H 0.417351 0.468774 0.676816 0.093 Uiso 1 1 calc R U . . .
C70 C -0.01456(19) 0.43962(12) 0.26898(13) 0.0377(6) Uani 0.768(4) 1 d . . P B
1
H70A H -0.075126 0.419685 0.267894 0.057 Uiso 0.768(4) 1 calc R U P B 1
H70B H -0.004204 0.455693 0.226571 0.057 Uiso 0.768(4) 1 calc R U P B 1
H70C H -0.015722 0.469551 0.301020 0.057 Uiso 0.768(4) 1 calc R U P B 1
C57 C 0.6452(2) 0.49005(13) 0.73297(16) 0.0691(8) Uani 1 1 d . . . . .
H57A H 0.683051 0.477962 0.770944 0.104 Uiso 1 1 calc R U . . .
H57B H 0.641584 0.530898 0.732301 0.104 Uiso 1 1 calc R U . . .
H57C H 0.674990 0.476903 0.694076 0.104 Uiso 1 1 calc R U . . .
C63 C 0.6126(2) 0.38424(17) 0.61496(13) 0.0737(9) Uani 1 1 d . . . . .
H63A H 0.545500 0.386468 0.601521 0.111 Uiso 1 1 calc R U . . .
H63B H 0.647118 0.363916 0.582438 0.111 Uiso 1 1 calc R U . . .
H63C H 0.638630 0.421997 0.619718 0.111 Uiso 1 1 calc R U . . .
C68 C 0.16257(19) 0.42910(13) 0.28457(13) 0.0397(7) Uani 0.768(4) 1 d . . P B 1
H68A H 0.164219 0.459143 0.316526 0.060 Uiso 0.768(4) 1 calc R U P B 1
H68B H 0.168131 0.445067 0.241559 0.060 Uiso 0.768(4) 1 calc R U P B 1
H68C H 0.215349 0.403395 0.293679 0.060 Uiso 0.768(4) 1 calc R U P B 1
C64 C 0.5904(2) 0.29106(14) 0.66713(16) 0.0713(9) Uani 1 1 d . . . . .
H64A H 0.597619 0.268841 0.706537 0.107 Uiso 1 1 calc R U . . .
H64B H 0.629296 0.274869 0.633963 0.107 Uiso 1 1 calc R U . . .
H64C H 0.523862 0.291070 0.652061 0.107 Uiso 1 1 calc R U . . .
C65 C 0.73056(18) 0.35176(17) 0.70455(18) 0.0788(10) Uani 1 1 d . . . . .
H65A H 0.751039 0.389740 0.715707 0.118 Uiso 1 1 calc R U . . .
H65B H 0.768891 0.337373 0.670058 0.118 Uiso 1 1 calc R U . . .
H65C H 0.738552 0.327650 0.742404 0.118 Uiso 1 1 calc R U . . .
C69 C 0.0673(2) 0.34997(12) 0.23491(13) 0.0420(7) Uani 0.768(4) 1 d . . P B 1
H69A H 0.120464 0.324418 0.243578 0.063 Uiso 0.768(4) 1 calc R U P B 1
H69B H 0.073014 0.366818 0.192357 0.063 Uiso 0.768(4) 1 calc R U P B 1
H69C H 0.007665 0.329268 0.236078 0.063 Uiso 0.768(4) 1 calc R U P B 1
C38 C 0.35058(18) 0.14619(14) 0.59999(17) 0.0676(8) Uani 1 1 d . . . . .
H38A H 0.369642 0.112826 0.624485 0.101 Uiso 1 1 calc R U . . .
H38B H 0.372047 0.179602 0.623500 0.101 Uiso 1 1 calc R U . . .
H38C H 0.379156 0.145320 0.557919 0.101 Uiso 1 1 calc R U . . .
C101 C 1.0225(2) 0.52302(18) 1.09114(17) 0.0630(11) Uani 0.842(7) 1 d . U P A 1
H10C H 1.057554 0.489313 1.105953 0.076 Uiso 0.842(7) 1 calc R U P A 1
H10D H 0.956537 0.519495 1.104856 0.076 Uiso 0.842(7) 1 calc R U P A 1
C100 C 1.0684(6) 0.5751(3) 1.1235(4) 0.102(2) Uani 0.842(7) 1 d . U P A 1
H10E H 1.034636 0.608664 1.108518 0.153 Uiso 0.842(7) 1 calc R U P A 1
H10F H 1.134859 0.577541 1.112219 0.153 Uiso 0.842(7) 1 calc R U P A 1
H10G H 1.064689 0.571979 1.170254 0.153 Uiso 0.842(7) 1 calc R U P A 1
C70A C -0.0040(8) 0.3877(6) 0.2384(5) 0.064(4) Uani 0.232(4) 1 d . . P B 2
H70D H -0.019425 0.347871 0.236630 0.096 Uiso 0.232(4) 1 calc R U P B 2
H70E H 0.018588 0.399750 0.196722 0.096 Uiso 0.232(4) 1 calc R U P B 2
H70F H -0.060723 0.409060 0.248329 0.096 Uiso 0.232(4) 1 calc R U P B 2
C68A C 0.0933(8) 0.4619(4) 0.3018(5) 0.045(2) Uani 0.232(4) 1 d . . P B 2
H68D H 0.038164 0.480345 0.319439 0.068 Uiso 0.232(4) 1 calc R U P B 2
H68E H 0.109525 0.480387 0.261743 0.068 Uiso 0.232(4) 1 calc R U P B 2
H68F H 0.147060 0.464331 0.332903 0.068 Uiso 0.232(4) 1 calc R U P B 2
C69A C 0.1697(7) 0.3715(5) 0.2662(4) 0.043(2) Uani 0.232(4) 1 d . . P B 2
H69D H 0.218802 0.379566 0.299542 0.064 Uiso 0.232(4) 1 calc R U P B 2
H69E H 0.187265 0.388363 0.225551 0.064 Uiso 0.232(4) 1 calc R U P B 2
H69F H 0.163670 0.330980 0.260826 0.064 Uiso 0.232(4) 1 calc R U P B 2
C23 C 1.075(2) 0.5569(9) 1.1342(14) 0.044(4) Uani 0.158(7) 1 d . U P A 2
H23A H 1.132527 0.534556 1.142833 0.066 Uiso 0.158(7) 1 calc R U P A 2
H23B H 1.022497 0.540535 1.156704 0.066 Uiso 0.158(7) 1 calc R U P A 2
H23C H 1.086314 0.595158 1.149413 0.066 Uiso 0.158(7) 1 calc R U P A 2
C1A C 1.0509(12) 0.5576(7) 1.0601(8) 0.050(4) Uani 0.158(7) 1 d . U P A 2
H1AA H 1.109257 0.564686 1.036640 0.060 Uiso 0.158(7) 1 calc R U P A 2
H1AB H 1.005869 0.588339 1.049908 0.060 Uiso 0.158(7) 1 calc R U P A 2
C1B C 1.0070(13) 0.5019(10) 1.0375(9) 0.048(4) Uani 0.158(7) 1 d . U P A 2
H1BA H 0.944807 0.497176 1.057091 0.058 Uiso 0.158(7) 1 calc R U P A 2
H1BB H 1.048398 0.470871 1.052813 0.058 Uiso 0.158(7) 1 calc R U P A 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 P1 2.2160(5) . ?
Cu1 C1 1.9255(16) . ?
P1 C54 1.901(2) . ?
P1 C58 1.889(2) . ?
P1 C62 1.887(2) . ?
Al1 O2 2.0403(11) . ?
Al1 O1 1.8843(12) . ?
Al1 N1 1.9240(14) . ?
Al1 N2 1.9230(14) . ?
Al1 C5 2.0027(17) . ?
O2 C17 1.4035(19) . ?
O2 C8 1.4023(18) . ?
O1 C1 1.279(2) . ?
N1 C22 1.393(2) . ?
N1 C42 1.439(2) . ?
N2 C9 1.391(2) . ?
N2 C30 1.437(2) . ?
C22 C17 1.391(2) . ?
C22 C21 1.404(2) . ?
C17 C18 1.375(2) . ?
C18 C14 1.533(2) . ?
C18 C19 1.400(2) . ?
C9 C8 1.393(2) . ?
C9 C10 1.404(2) . ?
C13 C8 1.369(2) . ?
C13 C14 1.538(2) . ?
C13 C12 1.405(2) . ?
C14 C15 1.533(2) . ?
C14 C16 1.541(3) . ?
C42 C47 1.417(3) . ?
C42 C43 1.416(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.394(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.398(2) . ?
C5 C2 1.362(2) . ?
C5 C6 1.510(2) . ?
C47 C48 1.510(3) . ?
C47 C46 1.394(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.399(2) . ?
C11 C10 1.405(2) . ?
C11 C26 1.539(2) . ?
C30 C35 1.409(3) . ?
C30 C31 1.404(3) . ?
C2 C1 1.481(2) . ?
C2 C3 1.530(3) . ?
C10 H10 0.9300 . ?
C20 C67 1.540(2) . ?
C67 C70 1.557(3) . ?
C67 C68 1.501(3) . ?
C67 C69 1.546(3) . ?
C67 C70A 1.411(10) . ?
C67 C68A 1.578(10) . ?
C67 C69A 1.601(10) . ?
C35 C34 1.404(3) . ?
C35 C40 1.516(3) . ?
C31 C32 1.400(3) . ?
C31 C36 1.511(3) . ?
C43 C51 1.511(3) . ?
C43 C44 1.398(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C26 C28 1.530(3) . ?
C26 C29 1.541(3) . ?
C26 C27 1.533(3) . ?
C48 H48 0.9800 . ?
C48 C50 1.527(3) . ?
C48 C49 1.536(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.507(3) . ?
C51 H51 0.9800 . ?
C51 C53 1.531(3) . ?
C51 C52 1.534(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C46 H46 0.9300 . ?
C46 C45 1.386(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.370(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(3) . ?
C54 C56 1.522(4) . ?
C54 C55 1.545(3) . ?
C54 C57 1.535(3) . ?
C45 H45 0.9300 . ?
C36 H36 0.9800 . ?
C36 C37 1.535(3) . ?
C36 C38 1.525(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.518(3) . ?
C40 H40 0.9800 . ?
C40 C39 1.535(3) . ?
C40 C41 1.529(3) . ?
C58 C60 1.539(3) . ?
C58 C59 1.533(4) . ?
C58 C61 1.536(3) . ?
C33 H33 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C62 C63 1.545(4) . ?
C62 C64 1.538(4) . ?
C62 C65 1.540(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C102 C102 1.508(6) 3_767 ?
C102 H10A 0.9700 . ?
C102 H10B 0.9700 . ?
C102 C101 1.511(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C101 C100 1.516(8) . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C100 H10G 0.9600 . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 0.9600 . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9600 . ?
C69A H69F 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C1A 1.54(3) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C1B 1.51(3) . ?
C1B C1B 1.54(3) 3_767 ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?

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 Cu1 P1 174.97(5) . . ?
C54 P1 Cu1 110.52(7) . . ?
C58 P1 Cu1 107.31(7) . . ?
C58 P1 C54 110.38(10) . . ?
C62 P1 Cu1 108.28(8) . . ?
C62 P1 C54 109.26(12) . . ?
C62 P1 C58 111.06(11) . . ?
O1 Al1 O2 169.31(5) . . ?
O1 Al1 N1 93.46(6) . . ?
O1 Al1 N2 99.93(6) . . ?
O1 Al1 C5 86.18(6) . . ?
N1 Al1 O2 79.59(5) . . ?
N1 Al1 C5 115.79(7) . . ?
N2 Al1 O2 79.36(5) . . ?
N2 Al1 N1 132.52(6) . . ?
N2 Al1 C5 110.43(7) . . ?
C5 Al1 O2 104.12(6) . . ?
C17 O2 Al1 114.82(9) . . ?
C8 O2 Al1 114.86(9) . . ?
C8 O2 C17 112.50(12) . . ?
C1 O1 Al1 113.10(11) . . ?
C22 N1 Al1 117.06(11) . . ?
C22 N1 C42 113.24(13) . . ?
C42 N1 Al1 128.85(10) . . ?
C9 N2 Al1 117.53(11) . . ?
C9 N2 C30 115.02(13) . . ?
C30 N2 Al1 126.44(10) . . ?
N1 C22 C21 128.61(15) . . ?
C17 C22 N1 116.24(14) . . ?
C17 C22 C21 115.06(14) . . ?
C22 C17 O2 112.20(13) . . ?
C18 C17 O2 120.73(14) . . ?
C18 C17 C22 126.84(15) . . ?
C17 C18 C14 118.25(15) . . ?
C17 C18 C19 115.87(15) . . ?
C19 C18 C14 125.87(14) . . ?
N2 C9 C8 115.81(14) . . ?
N2 C9 C10 129.04(15) . . ?
C8 C9 C10 115.12(14) . . ?
C8 C13 C14 118.55(14) . . ?
C8 C13 C12 115.88(15) . . ?
C12 C13 C14 125.57(14) . . ?
C9 C8 O2 112.30(13) . . ?
C13 C8 O2 120.56(14) . . ?
C13 C8 C9 127.03(15) . . ?
C18 C14 C13 106.93(13) . . ?
C18 C14 C15 111.45(14) . . ?
C18 C14 C16 109.22(14) . . ?
C13 C14 C16 108.73(15) . . ?
C15 C14 C13 111.66(14) . . ?
C15 C14 C16 108.79(15) . . ?
C47 C42 N1 120.49(16) . . ?
C43 C42 N1 119.24(16) . . ?
C43 C42 C47 120.12(16) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.72(15) . . ?
C11 C12 H12 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.79(15) . . ?
C20 C19 H19 119.6 . . ?
C2 C5 Al1 106.94(12) . . ?
C2 C5 C6 121.80(16) . . ?
C6 C5 Al1 130.93(13) . . ?
C42 C47 C48 121.45(16) . . ?
C46 C47 C42 118.17(19) . . ?
C46 C47 C48 120.36(19) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.05(15) . . ?
C20 C21 H21 119.5 . . ?
C12 C11 C10 120.32(15) . . ?
C12 C11 C26 121.42(15) . . ?
C10 C11 C26 118.25(15) . . ?
C35 C30 N2 119.89(16) . . ?
C31 C30 N2 120.20(16) . . ?
C31 C30 C35 119.90(16) . . ?
C5 C2 C1 115.45(15) . . ?
C5 C2 C3 127.96(17) . . ?
C1 C2 C3 116.58(15) . . ?
O1 C1 Cu1 119.50(12) . . ?
O1 C1 C2 116.32(14) . . ?
C2 C1 Cu1 123.60(12) . . ?
C9 C10 C11 120.79(15) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C19 C20 C21 120.15(15) . . ?
C19 C20 C67 119.31(15) . . ?
C21 C20 C67 120.50(15) . . ?
C20 C67 C70 109.15(17) . . ?
C20 C67 C69 109.38(16) . . ?
C20 C67 C68A 105.5(4) . . ?
C20 C67 C69A 105.5(3) . . ?
C68 C67 C20 114.32(16) . . ?
C68 C67 C70 107.91(19) . . ?
C68 C67 C69 108.4(2) . . ?
C69 C67 C70 107.49(19) . . ?
C70A C67 C20 115.6(4) . . ?
C70A C67 C68A 115.2(7) . . ?
C70A C67 C69A 110.6(7) . . ?
C68A C67 C69A 103.3(6) . . ?
C30 C35 C40 122.70(16) . . ?
C34 C35 C30 118.7(2) . . ?
C34 C35 C40 118.59(19) . . ?
C30 C31 C36 122.02(16) . . ?
C32 C31 C30 118.8(2) . . ?
C32 C31 C36 119.10(19) . . ?
C42 C43 C51 122.55(16) . . ?
C44 C43 C42 118.57(19) . . ?
C44 C43 C51 118.87(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C26 C29 109.95(16) . . ?
C28 C26 C11 109.40(16) . . ?
C28 C26 C29 108.59(18) . . ?
C28 C26 C27 109.94(19) . . ?
C27 C26 C11 112.08(16) . . ?
C27 C26 C29 106.80(18) . . ?
C47 C48 H48 107.6 . . ?
C47 C48 C50 111.26(19) . . ?
C47 C48 C49 113.49(19) . . ?
C50 C48 H48 107.6 . . ?
C50 C48 C49 109.07(18) . . ?
C49 C48 H48 107.6 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 113.03(17) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C43 C51 H51 108.1 . . ?
C43 C51 C53 110.78(17) . . ?
C43 C51 C52 112.15(18) . . ?
C53 C51 H51 108.1 . . ?
C53 C51 C52 109.42(18) . . ?
C52 C51 H51 108.1 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(2) . . ?
C33 C32 H32 119.2 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C47 C46 H46 119.0 . . ?
C45 C46 C47 122.0(2) . . ?
C45 C46 H46 119.0 . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.4(2) . . ?
C33 C34 H34 119.3 . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.7(2) . . ?
C45 C44 H44 119.1 . . ?
C56 C54 P1 110.23(16) . . ?
C56 C54 C55 105.7(2) . . ?
C56 C54 C57 107.8(2) . . ?
C55 C54 P1 107.88(16) . . ?
C57 C54 P1 114.77(18) . . ?
C57 C54 C55 110.0(2) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.31(18) . . ?
C44 C45 H45 120.3 . . ?
C31 C36 H36 107.9 . . ?
C31 C36 C37 110.42(19) . . ?
C31 C36 C38 112.7(2) . . ?
C37 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
C38 C36 C37 109.9(2) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.20(17) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C35 C40 H40 107.8 . . ?
C35 C40 C39 111.0(2) . . ?
C35 C40 C41 112.08(18) . . ?
C39 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C41 C40 C39 110.02(18) . . ?
C60 C58 P1 115.29(16) . . ?
C59 C58 P1 108.69(16) . . ?
C59 C58 C60 109.1(2) . . ?
C59 C58 C61 105.9(2) . . ?
C61 C58 P1 108.49(15) . . ?
C61 C58 C60 109.0(2) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.65(19) . . ?
C34 C33 H33 120.2 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C63 C62 P1 109.60(18) . . ?
C64 C62 P1 107.61(18) . . ?
C64 C62 C63 105.7(2) . . ?
C64 C62 C65 108.7(2) . . ?
C65 C62 P1 115.34(18) . . ?
C65 C62 C63 109.4(3) . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C102 C102 H10A 108.6 3_767 . ?
C102 C102 H10B 108.6 3_767 . ?
C102 C102 C101 114.5(5) 3_767 . ?
H10A C102 H10B 107.6 . . ?
C101 C102 H10A 108.6 . . ?
C101 C102 H10B 108.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C102 C101 H10C 109.0 . . ?
C102 C101 H10D 109.0 . . ?
C102 C101 C100 112.8(5) . . ?
H10C C101 H10D 107.8 . . ?
C100 C101 H10C 109.0 . . ?
C100 C101 H10D 109.0 . . ?
C101 C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
C101 C100 H10G 109.5 . . ?
H10E C100 H10F 109.5 . . ?
H10E C100 H10G 109.5 . . ?
H10F C100 H10G 109.5 . . ?
C67 C70A H70D 109.5 . . ?
C67 C70A H70E 109.5 . . ?
C67 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C67 C68A H68D 109.5 . . ?
C67 C68A H68E 109.5 . . ?
C67 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67 C69A H69D 109.5 . . ?
C67 C69A H69E 109.5 . . ?
C67 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1A C23 H23A 109.5 . . ?
C1A C23 H23B 109.5 . . ?
C1A C23 H23C 109.5 . . ?
C23 C1A H1AA 109.4 . . ?
C23 C1A H1AB 109.4 . . ?
C23 C1A C1B 111.2(17) . . ?
H1AA C1A H1AB 108.0 . . ?
C1B C1A H1AA 109.4 . . ?
C1B C1A H1AB 109.4 . . ?
C1A C1B C1B 113(3) . 3_767 ?
C1A C1B H1BA 109.1 . . ?
C1A C1B H1BB 109.1 . . ?
C1B C1B H1BA 109.1 3_767 . ?
C1B C1B H1BB 109.1 3_767 . ?
H1BA C1B H1BB 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C58 C60 -168.47(17) . . . . ?
Cu1 P1 C58 C59 -45.66(17) . . . . ?
Cu1 P1 C58 C61 69.04(18) . . . . ?
Cu1 P1 C62 C63 76.4(2) . . . . ?
Cu1 P1 C62 C64 -38.07(19) . . . . ?
Cu1 P1 C62 C65 -159.6(2) . . . . ?
Al1 O2 C17 C22 -2.67(17) . . . . ?
Al1 O2 C17 C18 172.14(12) . . . . ?
Al1 O2 C8 C9 4.15(16) . . . . ?
Al1 O2 C8 C13 -172.30(12) . . . . ?
Al1 O1 C1 Cu1 -157.65(8) . . . . ?
Al1 O1 C1 C2 13.96(18) . . . . ?
Al1 N1 C22 C17 -2.32(19) . . . . ?
Al1 N1 C22 C21 -178.86(14) . . . . ?
Al1 N1 C42 C47 88.98(18) . . . . ?
Al1 N1 C42 C43 -95.51(18) . . . . ?
Al1 N2 C9 C8 0.05(19) . . . . ?
Al1 N2 C9 C10 177.83(14) . . . . ?
Al1 N2 C30 C35 91.91(18) . . . . ?
Al1 N2 C30 C31 -89.56(18) . . . . ?
Al1 C5 C2 C1 9.89(19) . . . . ?
Al1 C5 C2 C3 -171.47(16) . . . . ?
Al1 C5 C6 C7 -55.9(2) . . . . ?
O2 Al1 O1 C1 158.0(3) . . . . ?
O2 C17 C18 C14 -0.2(2) . . . . ?
O2 C17 C18 C19 -179.28(14) . . . . ?
N1 Al1 O1 C1 108.98(12) . . . . ?
N1 C22 C17 O2 3.2(2) . . . . ?
N1 C22 C17 C18 -171.23(16) . . . . ?
N1 C22 C21 C20 174.51(17) . . . . ?
N1 C42 C47 C48 -6.7(2) . . . . ?
N1 C42 C47 C46 171.99(15) . . . . ?
N1 C42 C43 C51 7.9(2) . . . . ?
N1 C42 C43 C44 -171.91(15) . . . . ?
N2 Al1 O1 C1 -116.75(12) . . . . ?
N2 C9 C8 O2 -2.8(2) . . . . ?
N2 C9 C8 C13 173.38(16) . . . . ?
N2 C9 C10 C11 -175.55(17) . . . . ?
N2 C30 C35 C34 178.65(16) . . . . ?
N2 C30 C35 C40 -0.4(2) . . . . ?
N2 C30 C31 C32 -178.95(16) . . . . ?
N2 C30 C31 C36 -2.0(2) . . . . ?
C22 N1 C42 C47 -102.03(18) . . . . ?
C22 N1 C42 C43 73.48(19) . . . . ?
C22 C17 C18 C14 173.78(15) . . . . ?
C22 C17 C18 C19 -5.3(3) . . . . ?
C22 C21 C20 C19 -1.6(3) . . . . ?
C22 C21 C20 C67 -179.47(16) . . . . ?
C17 O2 C8 C9 137.98(14) . . . . ?
C17 O2 C8 C13 -38.5(2) . . . . ?
C17 C22 C21 C20 -2.1(2) . . . . ?
C17 C18 C14 C13 -34.6(2) . . . . ?
C17 C18 C14 C15 -156.91(15) . . . . ?
C17 C18 C14 C16 82.86(19) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C18 C19 C20 C21 2.2(3) . . . . ?
C18 C19 C20 C67 -179.95(16) . . . . ?
C9 N2 C30 C35 -76.26(19) . . . . ?
C9 N2 C30 C31 102.26(18) . . . . ?
C13 C12 C11 C10 -1.0(3) . . . . ?
C13 C12 C11 C26 -179.85(17) . . . . ?
C8 O2 C17 C22 -136.52(14) . . . . ?
C8 O2 C17 C18 38.3(2) . . . . ?
C8 C9 C10 C11 2.2(2) . . . . ?
C8 C13 C14 C18 34.5(2) . . . . ?
C8 C13 C14 C15 156.68(16) . . . . ?
C8 C13 C14 C16 -83.28(18) . . . . ?
C8 C13 C12 C11 -1.0(2) . . . . ?
C14 C18 C19 C20 -177.97(16) . . . . ?
C14 C13 C8 O2 0.6(2) . . . . ?
C14 C13 C8 C9 -175.23(16) . . . . ?
C14 C13 C12 C11 178.28(16) . . . . ?
C42 N1 C22 C17 -172.71(15) . . . . ?
C42 N1 C22 C21 10.8(3) . . . . ?
C42 C47 C48 C50 77.6(2) . . . . ?
C42 C47 C48 C49 -158.96(17) . . . . ?
C42 C47 C46 C45 0.7(3) . . . . ?
C42 C43 C51 C53 120.80(19) . . . . ?
C42 C43 C51 C52 -116.61(19) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C12 C13 C8 O2 179.98(14) . . . . ?
C12 C13 C8 C9 4.1(3) . . . . ?
C12 C13 C14 C18 -144.73(16) . . . . ?
C12 C13 C14 C15 -22.6(2) . . . . ?
C12 C13 C14 C16 97.46(19) . . . . ?
C12 C11 C10 C9 0.4(3) . . . . ?
C12 C11 C26 C28 -115.8(2) . . . . ?
C12 C11 C26 C29 124.99(19) . . . . ?
C12 C11 C26 C27 6.4(3) . . . . ?
C19 C18 C14 C13 144.34(16) . . . . ?
C19 C18 C14 C15 22.1(2) . . . . ?
C19 C18 C14 C16 -98.2(2) . . . . ?
C19 C20 C67 C70 53.0(2) . . . . ?
C19 C20 C67 C68 173.92(19) . . . . ?
C19 C20 C67 C69 -64.4(2) . . . . ?
C19 C20 C67 C70A -6.7(8) . . . . ?
C19 C20 C67 C68A 121.8(4) . . . . ?
C19 C20 C67 C69A -129.2(4) . . . . ?
C5 Al1 O1 C1 -6.66(12) . . . . ?
C5 C2 C1 Cu1 154.63(13) . . . . ?
C5 C2 C1 O1 -16.6(2) . . . . ?
C5 C2 C3 C4 -87.1(3) . . . . ?
C47 C42 C43 C51 -176.52(16) . . . . ?
C47 C42 C43 C44 3.6(2) . . . . ?
C47 C46 C45 C44 2.0(3) . . . . ?
C21 C22 C17 O2 -179.80(14) . . . . ?
C21 C22 C17 C18 5.8(3) . . . . ?
C21 C20 C67 C70 -129.13(19) . . . . ?
C21 C20 C67 C68 -8.2(3) . . . . ?
C21 C20 C67 C69 113.5(2) . . . . ?
C21 C20 C67 C70A 171.2(7) . . . . ?
C21 C20 C67 C68A -60.3(4) . . . . ?
C21 C20 C67 C69A 48.7(4) . . . . ?
C30 N2 C9 C8 169.34(15) . . . . ?
C30 N2 C9 C10 -12.9(3) . . . . ?
C30 C35 C34 C33 0.5(3) . . . . ?
C30 C35 C40 C39 -123.18(19) . . . . ?
C30 C35 C40 C41 113.3(2) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C30 C31 C36 C37 -101.2(2) . . . . ?
C30 C31 C36 C38 135.5(2) . . . . ?
C2 C5 C6 C7 131.6(2) . . . . ?
C1 C2 C3 C4 91.5(2) . . . . ?
C10 C9 C8 O2 179.13(14) . . . . ?
C10 C9 C8 C13 -4.7(3) . . . . ?
C10 C11 C26 C28 65.3(2) . . . . ?
C10 C11 C26 C29 -53.9(2) . . . . ?
C10 C11 C26 C27 -172.48(19) . . . . ?
C35 C30 C31 C32 -0.4(2) . . . . ?
C35 C30 C31 C36 176.49(17) . . . . ?
C35 C34 C33 C32 -0.8(3) . . . . ?
C31 C30 C35 C34 0.1(3) . . . . ?
C31 C30 C35 C40 -178.94(17) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C43 C42 C47 C48 177.83(16) . . . . ?
C43 C42 C47 C46 -3.5(2) . . . . ?
C43 C44 C45 C46 -1.9(3) . . . . ?
C26 C11 C10 C9 179.21(17) . . . . ?
C48 C47 C46 C45 179.38(19) . . . . ?
C6 C5 C2 C1 -176.00(16) . . . . ?
C6 C5 C2 C3 2.6(3) . . . . ?
C51 C43 C44 C45 179.22(18) . . . . ?
C32 C31 C36 C37 75.8(2) . . . . ?
C32 C31 C36 C38 -47.6(3) . . . . ?
C46 C47 C48 C50 -101.1(2) . . . . ?
C46 C47 C48 C49 22.4(3) . . . . ?
C34 C35 C40 C39 57.8(2) . . . . ?
C34 C35 C40 C41 -65.7(2) . . . . ?
C44 C43 C51 C53 -59.3(2) . . . . ?
C44 C43 C51 C52 63.2(2) . . . . ?
C54 P1 C58 C60 -48.0(2) . . . . ?
C54 P1 C58 C59 74.83(18) . . . . ?
C54 P1 C58 C61 -170.47(17) . . . . ?
C54 P1 C62 C63 -44.0(2) . . . . ?
C54 P1 C62 C64 -158.50(17) . . . . ?
C54 P1 C62 C65 80.0(3) . . . . ?
C36 C31 C32 C33 -176.85(19) . . . . ?
C3 C2 C1 Cu1 -24.2(2) . . . . ?
C3 C2 C1 O1 164.60(16) . . . . ?
C40 C35 C34 C33 179.57(19) . . . . ?
C58 P1 C62 C63 -166.02(19) . . . . ?
C58 P1 C62 C64 79.51(19) . . . . ?
C58 P1 C62 C65 -42.0(3) . . . . ?
C62 P1 C58 C60 73.4(2) . . . . ?
C62 P1 C58 C59 -163.83(17) . . . . ?
C62 P1 C58 C61 -49.1(2) . . . . ?
C102 C102 C101 C100 179.4(4) 3_767 . . . ?
C23 C1A C1B C1B -172.9(18) . . . 3_767 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.685
