#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:22:06 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/52/7125244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7125244
loop_
_publ_author_name
'Sarkar, Koushik'
'Paul, Mithun'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Multifunctional single-layered vesicles derived from
 Cu(ii)-metal-organic-polyhedra.
;
_journal_issue                   89
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13124
_journal_page_last               13127
_journal_paper_doi               10.1039/c6cc07804d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C264 H290 Br6 Cu6 N48 O24, 6(Br)'
_chemical_formula_sum            'C264 H290 Br12 Cu6 N48 O24'
_chemical_formula_weight         5859.58
_chemical_name_systematic        MOP2
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.352(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.915(3)
_cell_length_b                   33.412(3)
_cell_length_c                   34.291(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.20
_cell_volume                     40002(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.397
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.397
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            266496
_diffrn_reflns_point_group_measured_fraction_full 0.397
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         18.352
_diffrn_reflns_theta_min         1.454
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.7442
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1450 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.7726.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_description       block
_exptl_crystal_F_000             11968
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.269
_refine_diff_density_min         -2.383
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1569
_refine_ls_number_reflns         14367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0842
_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)+(0.1100P)²+1200.3469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12005
_reflns_number_total             14367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc07804d3.cif
_cod_data_source_block           MOP-TO-2
_cod_original_cell_volume        40002(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125244
_shelxl_version_number           2014/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(HI,HJ), C8(HM,HN), C16(HW,HX), C12(HY,HZ), C51(H2AA,H3AA), C14(H5AA,H6AA),
  C77(H7AA,H8AA), C83(H1BA,H2BA), C79(H3BA,H4BA), C56(H6BA,H7BA), C103(H8BA,
 H9BA), C76(H0CA,H1CA), C50(H2DA,H3DA), C9(H4DA,H5DA), C81(H6DA,H7DA),
 C105(H9DA,H0EA), C78(H1EA,H2EA), C112(H5EA,H6EA), C116(H9EA,H0FA), C52(H7FA,
 H8FA), C49(H4GA,H5GA), C114(H9HA,H0IA), C104(H5JA,H6JA), C54(H9KA,H0LA)
2.b Aromatic/amide H refined with riding coordinates:
 N9(H), N10(HA), N4(HB), N22(HC), N21(HD), N3(HE), N16(HF), N11(HG), N23(HH),
 C88(HK), C87(HL), C40(HO), N17(HP), C33(HQ), C132(HR), C60(HV), C96(H0AA),
 C95(H1AA), C135(H4AA), C61(H9AA), C34(H0BA), C23(H5BA), C94(H2CA), C133(H3CA),
 C134(H4CA), C41(H5CA), C63(H6CA), C90(H7CA), C129(H8CA), C93(H9CA), C62(H0DA),
 C27(H1DA), C89(H8DA), C97(H3EA), N15(H4EA), C38(H7EA), C28(H8EA), C100(H1FA),
 C69(H2FA), C68(H3FA), C21(H4FA), C37(H5FA), C67(H6FA), C125(H9FA), C98(H3GA),
 C22(H6GA), C128(H3HA), C126(H4HA), C30(H5HA), C66(H4IA), C120(H8IA),
 C121(H2JA), C123(H3JA), C122(H4JA), C29(H7JA), C24(H4KA), C101(H5KA),
 C36(H1LA), C35(H2LA)
2.c Idealised Me refined as rotating group:
 C84(HS,HT,HU), C57(H0GA,H1GA,H2GA), C53(H7GA,H8GA,H9GA), C80(H0HA,H1HA,H2HA),
 C117(H6HA,H7HA,H8HA), C82(H1IA,H2IA,H3IA), C113(H5IA,H6IA,H7IA), C15(H9IA,H0JA,
 H1JA), C115(H8JA,H9JA,H0KA), C13(H1KA,H2KA,H3KA), C17(H6KA,H7KA,H8KA),
 C55(H3LA,H4LA,H5LA)
;
_shelx_res_file
;
TITL MP0512H_0m_a.res in C2/c
CELL 0.71073 34.915 33.4116 34.2913 90 90.352 90
ZERR 4 0.0027 0.0027 0.0026 0 0.004 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Br Cu N O
UNIT 1056 1144 48 24 192 96

L.S. 5 0 830
PLAN  10
TEMP -153.15
MORE -1
BOND $H
HTAB
CONF
ABIN
fmap 2
acta
MERG 2
REM <olex2.extras>
REM <HklSrc "%.\\MP0512H_0m_a.hkl">
REM </olex2.extras>

WGHT    0.110000 1200.346924
FVAR       0.05007
BR1   3    0.453600    0.239862    0.098839    11.00000    0.04838    0.05035 =
         0.04810    0.00286    0.00047   -0.00248
BR5   3    0.500000    0.417409    0.250000    10.50000    0.03996    0.04530 =
         0.08206    0.00000    0.00676    0.00000
BR2   3    0.352282    0.251059    0.294575    11.00000    0.05706    0.05651 =
         0.06659   -0.00711    0.00492   -0.01903
CU2   4    0.281275    0.246471    0.317357    11.00000    0.05577    0.03639 =
         0.03301    0.00045   -0.01178   -0.01001
CU4   4    0.427328    0.236503    0.027193    11.00000    0.03563    0.02729 =
         0.06074    0.00811    0.00115   -0.00687
CU1   4    0.500000    0.494645    0.250000    10.50000    0.03313    0.05475 =
         0.04137    0.00000    0.01234    0.00000
CU3   4    0.500000   -0.045201    0.250000    10.50000    0.04348    0.18253 =
         0.06474    0.00000   -0.03682    0.00000
O4    6    0.334529    0.415835   -0.013921    11.00000    0.04543    0.03644 =
         0.02449    0.01238    0.00173   -0.00028
O12   6    0.248870    0.414743    0.432204    11.00000    0.03890    0.05207 =
         0.03653    0.01383    0.00198    0.02199
O3    6    0.259485    0.052341    0.244582    11.00000    0.04930    0.04183 =
         0.04119    0.00684   -0.00953   -0.00690
O5    6    0.332693    0.571658    0.176098    11.00000    0.07012    0.03440 =
         0.04697    0.00825    0.00425    0.01224
O2    6    0.336942   -0.098384    0.145019    11.00000    0.03525    0.06386 =
         0.07407   -0.01196   -0.01071    0.00744
O11   6    0.441653    0.574151    0.427877    11.00000    0.06399    0.06142 =
         0.04876   -0.00261    0.02422   -0.00901
N9    5    0.268497    0.113581    0.075965    11.00000    0.03278    0.03467 =
         0.02442    0.00855   -0.00117   -0.01520
AFIX  43
H     2    0.286336    0.110479    0.093953    11.00000   -1.20000
AFIX   0
O1    6    0.248288    0.145604    0.022232    11.00000    0.05058    0.07190 =
         0.03861    0.02478   -0.02624   -0.03022
N10   5    0.201069    0.076468    0.231301    11.00000    0.03306    0.03758 =
         0.03102   -0.00075    0.01124   -0.00067
AFIX  43
HA    2    0.184513    0.095686    0.236077    11.00000   -1.20000
AFIX   0
N4    5    0.308862    0.406055    0.045350    11.00000    0.06340    0.02926 =
         0.03144    0.01207    0.00316    0.02164
AFIX  43
HB    2    0.309066    0.391874    0.066975    11.00000   -1.20000
AFIX   0
O10   6    0.475766    0.354639    0.601021    11.00000    0.05912    0.06282 =
         0.05744   -0.00288   -0.00221    0.01973
O8    6    0.262824    0.146367    0.492824    11.00000    0.04195    0.05216 =
         0.08049    0.03054    0.03599    0.02257
N20   5    0.280959    0.298045    0.349179    11.00000    0.03175    0.04358 =
         0.02472   -0.00224   -0.01558   -0.01075
N6    5    0.399990    0.289497    0.025212    11.00000    0.03092    0.03259 =
         0.04470    0.00648    0.01432   -0.00342
O7    6    0.386945   -0.091800    0.408405    11.00000    0.04443    0.07849 =
         0.09334   -0.03544   -0.01421    0.01925
N22   5    0.430266    0.510492    0.442959    11.00000    0.03581    0.03824 =
         0.03329   -0.00018    0.01163   -0.00079
AFIX  43
HC    2    0.433324    0.485219    0.436459    11.00000   -1.20000
AFIX   0
N21   5    0.303653    0.394548    0.460405    11.00000    0.02944    0.03011 =
         0.05087   -0.01497    0.00216    0.00897
AFIX  43
HD    2    0.323367    0.378193    0.459215    11.00000   -1.20000
AFIX   0
N18   5    0.288158    0.215934    0.368473    11.00000    0.05637    0.02304 =
         0.03414   -0.00427   -0.01948    0.00169
N24   5    0.527862    0.264662    0.499327    11.00000    0.03975    0.03354 =
         0.03242   -0.00028    0.00112    0.00648
N3    5    0.307806    0.509708    0.184039    11.00000    0.03878    0.03453 =
         0.03460    0.00339   -0.00080    0.01334
AFIX  43
HE    2    0.311787    0.485565    0.193484    11.00000   -1.20000
AFIX   0
N19   5    0.449638    0.183575    0.010380    11.00000    0.03522    0.03018 =
         0.06369    0.01277    0.00825   -0.00857
N2    5    0.444272    0.503082    0.236204    11.00000    0.04144    0.04079 =
         0.04563   -0.01617    0.00807   -0.01196
C4    1    0.211757    0.063551    0.141606    11.00000    0.01783    0.03008 =
         0.01062   -0.00310    0.00605   -0.00179
N16   5    0.322037    0.123697    0.480907    11.00000    0.03472    0.06351 =
         0.05143    0.02727    0.01748    0.01204
AFIX  43
HF    2    0.342250    0.124165    0.465711    11.00000   -1.20000
AFIX   0
N7    5    0.377109    0.208032    0.038708    11.00000    0.02542    0.04008 =
         0.05497    0.01996   -0.00993   -0.00603
C73   1    0.396583    0.428711    0.542305    11.00000    0.05776    0.02530 =
         0.01294    0.00137    0.00659    0.02523
N11   5    0.320260   -0.035220    0.156852    11.00000    0.03814    0.06040 =
         0.05172   -0.02037   -0.02546    0.00798
AFIX  43
HG    2    0.325703   -0.012407    0.168452    11.00000   -1.20000
AFIX   0
N12   5    0.267257    0.193496    0.293523    11.00000    0.04887    0.03385 =
         0.03713    0.00350    0.00595   -0.00975
C74   1    0.413845    0.461745    0.525697    11.00000    0.03728    0.04922 =
         0.00982   -0.01010    0.00295    0.02200
C39   1    0.357075    0.359779    0.021571    11.00000    0.03128    0.03237 =
         0.02520   -0.00019    0.00192    0.00385
N1    5    0.485392    0.506159    0.307257    11.00000    0.04316    0.03660 =
         0.03529   -0.01008    0.00386   -0.00707
C5    1    0.234974    0.058045    0.109523    11.00000    0.02705    0.02523 =
         0.02552    0.00220   -0.00649   -0.02256
C3    1    0.212877    0.035476    0.171385    11.00000    0.01743    0.03794 =
         0.01588   -0.00891    0.00903   -0.01976
N8    5    0.254685    0.276185    0.273783    11.00000    0.06119    0.04929 =
         0.04124    0.00579   -0.01296   -0.02640
C75   1    0.393229    0.484326    0.497807    11.00000    0.04161    0.02245 =
         0.02673   -0.00914    0.01336   -0.00605
C86   1    0.279934    0.359152    0.403775    11.00000    0.03589    0.03085 =
         0.03401    0.01090    0.00533    0.00292
C70   1    0.357308    0.472053    0.485447    11.00000    0.02685    0.02476 =
         0.02299   -0.00276    0.01008   -0.00018
C6    1    0.258811    0.024386    0.106109    11.00000    0.02919
C20   1    0.245642    0.119101    0.263640    11.00000    0.05356    0.05119 =
         0.00894   -0.00497    0.00255   -0.00604
N23   5    0.439153    0.371944    0.550432    11.00000    0.08247    0.04105 =
         0.03313   -0.01204    0.00014    0.04074
AFIX  43
HH    2    0.433287    0.367917    0.525748    11.00000   -1.20000
AFIX   0
N5    5    0.207827    0.370488    0.168820    11.00000    0.05458    0.08533 =
         0.03693    0.03870   -0.01513   -0.00421
C85   1    0.276285    0.392209    0.433645    11.00000    0.02507    0.04050 =
         0.03757    0.01421    0.00345   -0.00203
C42   1    0.333756    0.396415    0.015794    11.00000    0.03138    0.02695 =
         0.03069   -0.01813   -0.00212   -0.00548
C2    1    0.236846    0.001631    0.169089    11.00000    0.02737    0.02587 =
         0.01583   -0.00255   -0.00439   -0.00326
C72   1    0.359897    0.416385    0.531181    11.00000    0.03821    0.02516 =
         0.03974   -0.02357    0.01136    0.00652
C131  1    0.458579    0.526067    0.381095    11.00000    0.02423    0.03942 =
         0.05829    0.00764   -0.00264   -0.00394
C1    1    0.259965   -0.002987    0.136063    11.00000    0.01128    0.02802 =
         0.04891   -0.01946   -0.01559    0.00082
C18   1    0.188809    0.041777    0.207337    11.00000    0.04643    0.03456 =
         0.03452   -0.00919   -0.00524   -0.01156
AFIX  23
HI    2    0.161809    0.045720    0.199230    11.00000   -1.20000
HJ    2    0.189982    0.017310    0.223585    11.00000   -1.20000
AFIX   0
C71   1    0.340556    0.438525    0.503069    11.00000    0.01903    0.03947 =
         0.03002   -0.02399   -0.00707    0.01550
C99   1    0.291645    0.169633    0.435120    11.00000    0.03498    0.02997 =
         0.02906    0.01785    0.00305    0.00396
C107  1    0.351612    0.065233    0.511582    11.00000    0.03779    0.03460 =
         0.03461    0.01213    0.00602    0.00445
C19   1    0.235796    0.079316    0.245546    11.00000    0.03994    0.03929 =
         0.01471    0.00819   -0.00136   -0.00665
C106  1    0.386153    0.065783    0.533945    11.00000    0.04717    0.04106 =
         0.02502    0.00402    0.00457   -0.00853
C47   1    0.258117    0.485131    0.139487    11.00000    0.02957    0.03354 =
         0.03511    0.00249   -0.00867    0.00649
O6    6    0.154654    0.356600    0.203633    11.00000    0.07876    0.10928 =
         0.09249    0.04550   -0.00724   -0.00014
C88   1    0.249901    0.320026    0.353975    11.00000    0.02737    0.03331 =
         0.06288    0.01678   -0.01645   -0.00054
AFIX  43
HK    2    0.228070    0.314383    0.338244    11.00000   -1.20000
AFIX   0
C87   1    0.247622    0.350563    0.380518    11.00000    0.04288    0.03174 =
         0.04747    0.00589   -0.01641    0.00149
AFIX  43
HL    2    0.224708    0.365625    0.383169    11.00000   -1.20000
AFIX   0
C8    1    0.233717    0.089368    0.075980    11.00000    0.02831    0.06047 =
         0.02279    0.00211    0.00115   -0.02154
AFIX  23
HM    2    0.231083    0.075402    0.050644    11.00000   -1.20000
HN    2    0.211150    0.106958    0.079275    11.00000   -1.20000
AFIX   0
C40   1    0.375766    0.345904   -0.009554    11.00000    0.06758    0.03026 =
         0.02903    0.00672   -0.00239    0.02018
AFIX  43
HO    2    0.374211    0.359876   -0.033640    11.00000   -1.20000
AFIX   0
N17   5    0.474587    0.065565    0.533450    11.00000    0.03432    0.02979 =
         0.22847    0.03066   -0.05986   -0.00322
AFIX  43
HP    2    0.475240    0.064598    0.507818    11.00000   -1.20000
AFIX   0
C33   1    0.343417    0.154668    0.067897    11.00000    0.04261    0.03967 =
         0.03204    0.00320   -0.00055   -0.00210
AFIX  43
HQ    2    0.344246    0.132698    0.085468    11.00000   -1.20000
AFIX   0
C25   1    0.343857   -0.065628    0.159676    11.00000    0.03827    0.04906 =
         0.03744   -0.01544   -0.01005    0.00365
C59   1    0.371800    0.521705    0.204813    11.00000    0.04975    0.03554 =
         0.03404   -0.01462    0.01670   -0.02889
C48   1    0.275341    0.478753    0.103408    11.00000    0.04899    0.04283 =
         0.00795    0.00088    0.00963    0.02806
C26   1    0.381525   -0.058480    0.180994    11.00000    0.04748    0.05999 =
         0.03235    0.00392   -0.01545    0.01117
C108  1    0.343902    0.034716    0.485881    11.00000    0.02938    0.04248 =
         0.04476    0.01964   -0.00452    0.00109
C130  1    0.442798    0.538492    0.419595    11.00000    0.03091    0.05231 =
         0.03824   -0.00685    0.01382    0.00499
C32   1    0.309573    0.163647    0.048315    11.00000    0.04886    0.03713 =
         0.03824    0.01053    0.00844   -0.01699
C111  1    0.411888    0.033613    0.530865    11.00000    0.01975    0.03861 =
         0.05627    0.03209    0.01579    0.01372
C132  1    0.449849    0.490732    0.363419    11.00000    0.05038    0.04338 =
         0.04169    0.01477    0.03381   -0.00105
AFIX  43
HR    2    0.434279    0.471776    0.376551    11.00000   -1.20000
AFIX   0
C31   1    0.272110    0.140123    0.048109    11.00000    0.05202    0.02547 =
         0.03532    0.00294    0.01651   -0.01579
N13   5    0.451251   -0.047917    0.217931    11.00000    0.03224    0.13288 =
         0.06302   -0.03492   -0.03161    0.01789
C46   1    0.229559    0.460199    0.152450    11.00000    0.04115    0.05369 =
         0.02883   -0.00179   -0.01504    0.01223
C43   1    0.262398    0.447138    0.079607    11.00000    0.04451    0.04379 =
         0.01230    0.01352    0.00627    0.02403
C109  1    0.370849    0.003288    0.481982    11.00000    0.04763    0.05544 =
         0.02870    0.01420    0.01563   -0.02363
C110  1    0.404115    0.002274    0.505734    11.00000    0.04809    0.02048 =
         0.05839    0.00655    0.02916   -0.00217
C45   1    0.216708    0.428825    0.128509    11.00000    0.03262    0.08080 =
         0.02764    0.03741    0.00889    0.01503
N14   5    0.468972   -0.049621    0.299834    11.00000    0.05430    0.12587 =
         0.05623   -0.01435   -0.02415    0.01974
C84   1    0.341131    0.474856    0.412550    11.00000    0.04355    0.03506 =
         0.03135    0.00388   -0.00072    0.00394
AFIX 137
HS    2    0.325776    0.489724    0.393415    11.00000   -1.50000
HT    2    0.332892    0.446820    0.412901    11.00000   -1.50000
HU    2    0.368233    0.476277    0.405414    11.00000   -1.50000
AFIX   0
C60   1    0.388032    0.484826    0.200321    11.00000    0.05380    0.03130 =
         0.05207   -0.00097    0.00242    0.00341
AFIX  43
HV    2    0.374595    0.464411    0.186649    11.00000   -1.20000
AFIX   0
C16   1    0.236522   -0.030611    0.200087    11.00000    0.04109    0.04392 =
         0.04706   -0.00097   -0.00271   -0.00469
AFIX  23
HW    2    0.261851   -0.043902    0.201068    11.00000   -1.20000
HX    2    0.231820   -0.018270    0.225864    11.00000   -1.20000
AFIX   0
C102  1    0.291116    0.145994    0.471139    11.00000    0.03485    0.02159 =
         0.06986   -0.00014   -0.00256    0.00918
C12   1    0.284044    0.018570    0.070025    11.00000    0.02611    0.06358 =
         0.04333   -0.02320    0.01063   -0.00997
AFIX  23
HY    2    0.281096   -0.009303    0.060684    11.00000   -1.20000
HZ    2    0.274731    0.036545    0.049066    11.00000   -1.20000
AFIX   0
C96   1    0.491005    0.324919    0.501902    11.00000    0.04878    0.03823 =
         0.03521    0.00524   -0.00566    0.01888
AFIX  43
H0AA  2    0.480935    0.347677    0.488775    11.00000   -1.20000
AFIX   0
C44   1    0.233105    0.422237    0.091967    11.00000    0.03313    0.05837 =
         0.02618    0.02181   -0.00339    0.00110
C95   1    0.512182    0.297120    0.482362    11.00000    0.04321    0.03123 =
         0.03898    0.01069   -0.00021    0.00293
AFIX  43
H1AA  2    0.516069    0.300917    0.455217    11.00000   -1.20000
AFIX   0
C51   1    0.282120    0.439468    0.041352    11.00000    0.05076    0.05495 =
         0.02189    0.00208   -0.00337    0.01129
AFIX  23
H2AA  2    0.262795    0.433175    0.021014    11.00000   -1.20000
H3AA  2    0.296159    0.463780    0.033190    11.00000   -1.20000
AFIX   0
C135  1    0.483420    0.551209    0.360934    11.00000    0.03947    0.04942 =
         0.05612   -0.00372    0.00975   -0.00468
AFIX  43
H4AA  2    0.491663    0.575819    0.372035    11.00000   -1.20000
AFIX   0
C92   1    0.484503    0.319105    0.541624    11.00000    0.04333    0.03690 =
         0.05015   -0.00311   -0.00451    0.02017
C14   1    0.184451    0.098329    0.143404    11.00000    0.04185    0.04467 =
         0.02578   -0.00392    0.00554   -0.00442
AFIX  23
H5AA  2    0.196708    0.122363    0.132109    11.00000   -1.20000
H6AA  2    0.178222    0.104190    0.170946    11.00000   -1.20000
AFIX   0
C91   1    0.464020    0.349165    0.565965    11.00000    0.04342
C77   1    0.411430    0.520236    0.479369    11.00000    0.04752    0.04475 =
         0.02669   -0.00426    0.00620   -0.00609
AFIX  23
H7AA  2    0.391537    0.540756    0.474393    11.00000   -1.20000
H8AA  2    0.430448    0.531777    0.497711    11.00000   -1.20000
AFIX   0
C61   1    0.424380    0.477090    0.215812    11.00000    0.05447    0.04007 =
         0.05397    0.00329    0.00404    0.01542
AFIX  43
H9AA  2    0.435334    0.451489    0.211309    11.00000   -1.20000
AFIX   0
C34   1    0.375422    0.177108    0.062108    11.00000    0.03269    0.04389 =
         0.05659    0.01781   -0.00602   -0.01547
AFIX  43
H0BA  2    0.398028    0.169860    0.075956    11.00000   -1.20000
AFIX   0
C83   1    0.335638    0.493247    0.453130    11.00000    0.04947    0.03308 =
         0.02750   -0.00290   -0.00563    0.01218
AFIX  23
H1BA  2    0.343986    0.521552    0.452370    11.00000   -1.20000
H2BA  2    0.307997    0.492960    0.459390    11.00000   -1.20000
AFIX   0
C79   1    0.454401    0.475285    0.537063    11.00000    0.01609    0.08342 =
         0.04312   -0.00110   -0.00017    0.00937
AFIX  23
H3BA  2    0.469601    0.451560    0.544876    11.00000   -1.20000
H4BA  2    0.466821    0.487334    0.513994    11.00000   -1.20000
AFIX   0
C23   1    0.235288    0.173964    0.304283    11.00000    0.07513    0.05622 =
         0.02504   -0.00061    0.01056    0.00644
AFIX  43
H5BA  2    0.219617    0.186306    0.323376    11.00000   -1.20000
AFIX   0
C56   1    0.210688    0.464434    0.192670    11.00000    0.04705    0.08650 =
         0.02069   -0.01037    0.00367    0.01861
AFIX  23
H6BA  2    0.202132    0.437796    0.201781    11.00000   -1.20000
H7BA  2    0.229734    0.474777    0.211654    11.00000   -1.20000
AFIX   0
C103  1    0.322853    0.098968    0.515795    11.00000    0.05245    0.05335 =
         0.05562    0.03169    0.02238    0.01888
AFIX  23
H8BA  2    0.297067    0.087633    0.520349    11.00000   -1.20000
H9BA  2    0.329828    0.115652    0.538616    11.00000   -1.20000
AFIX   0
C76   1    0.301619    0.423709    0.491699    11.00000    0.04803    0.04023 =
         0.06671   -0.02481    0.00314    0.00502
AFIX  23
H0CA  2    0.289252    0.411348    0.514640    11.00000   -1.20000
H1CA  2    0.285628    0.446607    0.483193    11.00000   -1.20000
AFIX   0
C94   1    0.520625    0.258707    0.535829    11.00000    0.06883    0.04192 =
         0.03816   -0.00134    0.00184    0.02372
AFIX  43
H2CA  2    0.531266    0.235635    0.547927    11.00000   -1.20000
AFIX   0
C133  1    0.463185    0.482251    0.327119    11.00000    0.03735    0.04191 =
         0.06407    0.00841    0.01480   -0.01223
AFIX  43
H3CA  2    0.455934    0.457529    0.315549    11.00000   -1.20000
AFIX   0
C134  1    0.496035    0.539345    0.323754    11.00000    0.04356    0.05493 =
         0.05234    0.00401    0.02145    0.00293
AFIX  43
H4CA  2    0.513114    0.556410    0.310126    11.00000   -1.20000
AFIX   0
C41   1    0.396834    0.312123   -0.006887    11.00000    0.06892    0.04335 =
         0.03304    0.00488    0.00797   -0.00424
AFIX  43
H5CA  2    0.410401    0.303800   -0.029405    11.00000   -1.20000
AFIX   0
C63   1    0.391730    0.549057    0.227863    11.00000    0.03010    0.06462 =
         0.06298    0.02505    0.02195    0.01743
AFIX  43
H6CA  2    0.381202    0.574668    0.233267    11.00000   -1.20000
AFIX   0
C90   1    0.311854    0.336694    0.397497    11.00000    0.03446    0.05150 =
         0.05743   -0.01043   -0.02159    0.01335
AFIX  43
H7CA  2    0.334732    0.342067    0.411693    11.00000   -1.20000
AFIX   0
C58   1    0.335124    0.536348    0.186628    11.00000    0.03269    0.06390 =
         0.01028   -0.00642   -0.00065    0.01069
C129  1    0.480829    0.168832    0.025894    11.00000    0.03827    0.04232 =
         0.05497   -0.00477    0.02016   -0.00091
AFIX  43
H8CA  2    0.490509    0.180401    0.049263    11.00000   -1.20000
AFIX   0
C93   1    0.497929    0.284335    0.558756    11.00000    0.07992    0.04914 =
         0.05441    0.00962    0.01557    0.01085
AFIX  43
H9CA  2    0.492067    0.277941    0.585046    11.00000   -1.20000
AFIX   0
C62   1    0.427166    0.538242    0.242758    11.00000    0.06932    0.02974 =
         0.05952   -0.01483    0.02813   -0.02101
AFIX  43
H0DA  2    0.440247    0.557089    0.258743    11.00000   -1.20000
AFIX   0
C27   1    0.412085   -0.083217    0.172851    11.00000    0.03207    0.06241 =
         0.04988    0.00354   -0.00580    0.01430
AFIX  43
H1DA  2    0.409711   -0.104445    0.154565    11.00000   -1.20000
AFIX   0
C50   1    0.270354    0.518989    0.165669    11.00000    0.03874    0.05720 =
         0.02934    0.00956    0.00530    0.01978
AFIX  23
H2DA  2    0.272425    0.543945    0.150261    11.00000   -1.20000
H3DA  2    0.250894    0.523194    0.186140    11.00000   -1.20000
AFIX   0
C9    1    0.284133   -0.039597    0.133835    11.00000    0.02663    0.05026 =
         0.04217   -0.00872   -0.00770   -0.00845
AFIX  23
H4DA  2    0.290489   -0.045023    0.106240    11.00000   -1.20000
H5DA  2    0.269485   -0.062748    0.143856    11.00000   -1.20000
AFIX   0
C81   1    0.342494    0.378521    0.548965    11.00000    0.08870    0.03267 =
         0.05177   -0.00619    0.02595   -0.01944
AFIX  23
H6DA  2    0.363527    0.359661    0.555198    11.00000   -1.20000
H7DA  2    0.325962    0.365620    0.529059    11.00000   -1.20000
AFIX   0
C89   1    0.310903    0.306738    0.371015    11.00000    0.03434    0.05092 =
         0.04595   -0.02483   -0.00735    0.01980
AFIX  43
H8DA  2    0.333316    0.290948    0.367987    11.00000   -1.20000
AFIX   0
C105  1    0.448174    0.035986    0.555096    11.00000    0.03680    0.03922 =
         0.09799    0.02126   -0.01649    0.00470
AFIX  23
H9DA  2    0.460399    0.009332    0.557191    11.00000   -1.20000
H0EA  2    0.442522    0.045861    0.581665    11.00000   -1.20000
AFIX   0
C78   1    0.419621    0.404398    0.570791    11.00000    0.08142    0.04221 =
         0.02710   -0.00776   -0.00032    0.00802
AFIX  23
H1EA  2    0.438726    0.421734    0.583941    11.00000   -1.20000
H2EA  2    0.402523    0.393141    0.590936    11.00000   -1.20000
AFIX   0
C97   1    0.262340    0.218316    0.395702    11.00000    0.07894    0.06005 =
         0.02729    0.00062    0.01839    0.03439
AFIX  43
H3EA  2    0.241825    0.236719    0.392465    11.00000   -1.20000
AFIX   0
N15   5    0.390579   -0.027293    0.421000    11.00000    0.17096    0.03225 =
         0.05314   -0.00184    0.00668    0.00535
AFIX  43
H4EA  2    0.399812   -0.003746    0.414442    11.00000   -1.20000
AFIX   0
C112  1    0.393767    0.100767    0.561057    11.00000    0.06161    0.06412 =
         0.04220   -0.00042    0.00623    0.00609
AFIX  23
H5EA  2    0.370552    0.105571    0.576815    11.00000   -1.20000
H6EA  2    0.414727    0.093329    0.579231    11.00000   -1.20000
AFIX   0
C38   1    0.360184    0.336498    0.055074    11.00000    0.05915    0.08054 =
         0.02752    0.01745    0.01913    0.02476
AFIX  43
H7EA  2    0.347175    0.344555    0.078024    11.00000   -1.20000
AFIX   0
C65   1    0.213445    0.325553    0.223424    11.00000    0.08907    0.07350 =
         0.04190    0.02944   -0.01382    0.00976
C28   1    0.446383   -0.076076    0.192238    11.00000    0.03200    0.10388 =
         0.05406   -0.00041   -0.00411    0.00607
AFIX  43
H8EA  2    0.467601   -0.092780    0.186381    11.00000   -1.20000
AFIX   0
C116  1    0.430673   -0.032489    0.505216    11.00000    0.05636    0.03977 =
         0.07788    0.02776    0.03428    0.01604
AFIX  23
H9EA  2    0.457276   -0.022659    0.508235    11.00000   -1.20000
H0FA  2    0.428663   -0.045939    0.479561    11.00000   -1.20000
AFIX   0
C100  1    0.318778    0.167945    0.406502    11.00000    0.04889    0.05417 =
         0.08840    0.03318    0.01021    0.02107
AFIX  43
H1FA  2    0.339871    0.150269    0.409746    11.00000   -1.20000
AFIX   0
C69   1    0.251510    0.335210    0.234179    11.00000    0.05474    0.07196 =
         0.05103    0.02722   -0.01933   -0.00109
AFIX  43
H2FA  2    0.263701    0.358529    0.224397    11.00000   -1.20000
AFIX   0
C68   1    0.269718    0.310407    0.258562    11.00000    0.05221    0.08417 =
         0.04966    0.01232   -0.02388   -0.02729
AFIX  43
H3FA  2    0.295195    0.317154    0.265890    11.00000   -1.20000
AFIX   0
C21   1    0.279891    0.137669    0.252121    11.00000    0.07855    0.03832 =
         0.04252   -0.01497    0.01467   -0.03094
AFIX  43
H4FA  2    0.296551    0.124942    0.234169    11.00000   -1.20000
AFIX   0
C37   1    0.381158    0.302954    0.055597    11.00000    0.04299    0.06384 =
         0.06198    0.03784    0.01201    0.02660
AFIX  43
H5FA  2    0.382504    0.288084    0.079178    11.00000   -1.20000
AFIX   0
C67   1    0.219136    0.267937    0.262254    11.00000    0.07037    0.05076 =
         0.05835    0.02935   -0.01983   -0.02562
AFIX  43
H6FA  2    0.207890    0.243997    0.271791    11.00000   -1.20000
AFIX   0
C118  1    0.399716   -0.058927    0.400704    11.00000    0.06309
C52   1    0.307899    0.505872    0.090993    11.00000    0.06854    0.05600 =
         0.04469    0.00720    0.02389    0.01217
AFIX  23
H7FA  2    0.308041    0.530093    0.107623    11.00000   -1.20000
H8FA  2    0.303528    0.514497    0.063706    11.00000   -1.20000
AFIX   0
C127  1    0.485332    0.120191   -0.024731    11.00000    0.03660    0.04950 =
         0.11474   -0.02342    0.02811   -0.00214
C125  1    0.435894    0.165517   -0.022686    11.00000    0.07496    0.03772 =
         0.06488    0.00620   -0.00954   -0.02702
AFIX  43
H9FA  2    0.413006    0.175416   -0.034294    11.00000   -1.20000
AFIX   0
C57   1    0.176258    0.492912    0.190947    11.00000    0.02590    0.16941 =
         0.04611   -0.01781    0.01923    0.02318
AFIX 137
H0GA  2    0.156633    0.481798    0.173498    11.00000   -1.50000
H1GA  2    0.184525    0.519035    0.181097    11.00000   -1.50000
H2GA  2    0.165621    0.496096    0.217145    11.00000   -1.50000
AFIX   0
C98   1    0.263587    0.195722    0.428251    11.00000    0.06749    0.05709 =
         0.03142    0.01119    0.01288    0.02758
AFIX  43
H3GA  2    0.243774    0.198511    0.446920    11.00000   -1.20000
AFIX   0
C49   1    0.188672    0.399168    0.143566    11.00000    0.05643    0.08926 =
         0.03051    0.00929   -0.01365   -0.00390
AFIX  23
H4GA  2    0.168408    0.413193    0.158308    11.00000   -1.20000
H5GA  2    0.176415    0.384956    0.121444    11.00000   -1.20000
AFIX   0
C22   1    0.288658    0.173997    0.267092    11.00000    0.06018    0.06431 =
         0.05922   -0.00983    0.00907   -0.02264
AFIX  43
H6GA  2    0.311442    0.186602    0.258377    11.00000   -1.20000
AFIX   0
C53   1    0.347169    0.485105    0.094058    11.00000    0.06402    0.06171 =
         0.06445    0.00169    0.02320   -0.03494
AFIX 137
H7GA  2    0.349862    0.465906    0.072644    11.00000   -1.50000
H8GA  2    0.349105    0.470979    0.119039    11.00000   -1.50000
H9GA  2    0.367533    0.505211    0.092443    11.00000   -1.50000
AFIX   0
C80   1    0.454900    0.505072    0.569796    11.00000    0.04289    0.06737 =
         0.05263   -0.01399   -0.01491   -0.01446
AFIX 137
H0HA  2    0.438248    0.527705    0.563134    11.00000   -1.50000
H1HA  2    0.481123    0.514692    0.573967    11.00000   -1.50000
H2HA  2    0.445656    0.492279    0.593671    11.00000   -1.50000
AFIX   0
C128  1    0.500034    0.137413    0.009769    11.00000    0.03529    0.06668 =
         0.08585    0.00836    0.00279   -0.01727
AFIX  43
H3HA  2    0.522792    0.127376    0.021527    11.00000   -1.20000
AFIX   0
C119  1    0.424089   -0.055536    0.365341    11.00000    0.05538    0.05561 =
         0.08931   -0.00427   -0.03461    0.02152
C126  1    0.453642    0.134352   -0.039222    11.00000    0.08493    0.03928 =
         0.10095   -0.02850    0.03668   -0.03086
AFIX  43
H4HA  2    0.442884    0.122405   -0.061917    11.00000   -1.20000
AFIX   0
C30   1    0.387075   -0.028423    0.207456    11.00000    0.04762    0.10734 =
         0.05776   -0.04057   -0.02169    0.02155
AFIX  43
H5HA  2    0.366830   -0.010481    0.213411    11.00000   -1.20000
AFIX   0
C64   1    0.191254    0.352012    0.196388    11.00000    0.07068
C117  1    0.422710   -0.062367    0.536630    11.00000    0.04358    0.04531 =
         0.09220    0.00912    0.01448    0.01606
AFIX 137
H6HA  2    0.398308   -0.075800    0.531173    11.00000   -1.50000
H7HA  2    0.421262   -0.048633    0.561830    11.00000   -1.50000
H8HA  2    0.443342   -0.082240    0.537466    11.00000   -1.50000
AFIX   0
C114  1    0.308019    0.032808    0.462224    11.00000    0.08520    0.07325 =
         0.08317    0.02748   -0.04293   -0.02468
AFIX  23
H9HA  2    0.288877    0.050968    0.473961    11.00000   -1.20000
H0IA  2    0.297657    0.005267    0.463610    11.00000   -1.20000
AFIX   0
C82   1    0.318436    0.385162    0.586433    11.00000    0.11100    0.04750 =
         0.06641   -0.01359    0.03349   -0.01906
AFIX 137
H1IA  2    0.296774    0.402827    0.580461    11.00000   -1.50000
H2IA  2    0.334538    0.397484    0.606629    11.00000   -1.50000
H3IA  2    0.308836    0.359361    0.595818    11.00000   -1.50000
AFIX   0
C66   1    0.197626    0.290904    0.237999    11.00000    0.10783    0.06024 =
         0.05911    0.04041   -0.03734   -0.02262
AFIX  43
H4IA  2    0.172233    0.283289    0.231204    11.00000   -1.20000
AFIX   0
C113  1    0.404400    0.138960    0.540994    11.00000    0.07234    0.06206 =
         0.07444    0.00224   -0.00468    0.00710
AFIX 137
H5IA  2    0.424937    0.133749    0.522315    11.00000   -1.50000
H6IA  2    0.413233    0.158485    0.560388    11.00000   -1.50000
H7IA  2    0.381989    0.149640    0.527151    11.00000   -1.50000
AFIX   0
C120  1    0.420755   -0.081578    0.334029    11.00000    0.05720    0.07031 =
         0.07261   -0.03645   -0.02395    0.01791
AFIX  43
H8IA  2    0.403084   -0.103145    0.335408    11.00000   -1.20000
AFIX   0
C15   1    0.146729    0.088564    0.120285    11.00000    0.05510    0.08460 =
         0.07199    0.01664    0.00872    0.01965
AFIX 137
H9IA  2    0.152843    0.083620    0.092850    11.00000   -1.50000
H0JA  2    0.129067    0.111272    0.122129    11.00000   -1.50000
H1JA  2    0.134692    0.064695    0.131420    11.00000   -1.50000
AFIX   0
C121  1    0.442046   -0.076969    0.301649    11.00000    0.05963    0.11520 =
         0.07071   -0.02594   -0.02654    0.00425
AFIX  43
H2JA  2    0.437479   -0.093801    0.279783    11.00000   -1.20000
AFIX   0
C123  1    0.451568   -0.027216    0.362939    11.00000    0.08335    0.10729 =
         0.03709   -0.00469   -0.02713    0.02010
AFIX  43
H3JA  2    0.455854   -0.009434    0.384138    11.00000   -1.20000
AFIX   0
C122  1    0.473081   -0.024162    0.330194    11.00000    0.06121    0.09295 =
         0.06131   -0.01301   -0.03130    0.00725
AFIX  43
H4JA  2    0.491632   -0.003437    0.328586    11.00000   -1.20000
AFIX   0
C104  1    0.364836   -0.030749    0.454916    11.00000    0.13504    0.06236 =
         0.03362   -0.00533    0.01270   -0.01445
AFIX  23
H5JA  2    0.369957   -0.056220    0.468748    11.00000   -1.20000
H6JA  2    0.337865   -0.031035    0.445840    11.00000   -1.20000
AFIX   0
C29   1    0.422350   -0.024330    0.225480    11.00000    0.04853    0.13318 =
         0.07538   -0.05273   -0.02153    0.01756
AFIX  43
H7JA  2    0.425745   -0.003555    0.244097    11.00000   -1.20000
AFIX   0
C115  1    0.312972    0.044108    0.419468    11.00000    0.13306    0.09460 =
         0.10468    0.01722   -0.08503   -0.04229
AFIX 137
H8JA  2    0.287959    0.043855    0.406346    11.00000   -1.50000
H9JA  2    0.330002    0.024779    0.406872    11.00000   -1.50000
H0KA  2    0.324137    0.070953    0.417708    11.00000   -1.50000
AFIX   0
C13   1    0.326309    0.026790    0.077102    11.00000    0.05045
AFIX 137
H1KA  2    0.340640    0.021350    0.053197    11.00000   -1.50000
H2KA  2    0.335774    0.009450    0.098100    11.00000   -1.50000
H3KA  2    0.329781    0.054874    0.084574    11.00000   -1.50000
AFIX   0
BR6   3    0.500000    0.038713    0.250000    10.50000    0.20791    0.10842 =
         0.08637    0.00000   -0.08164    0.00000
C24   1    0.223436    0.137279    0.289710    11.00000    0.06483    0.02580 =
         0.03756   -0.00646    0.00464   -0.03033
AFIX  43
H4KA  2    0.200155    0.125423    0.298059    11.00000   -1.20000
AFIX   0

BR4   3    0.500000    0.620714    0.250000    10.50000    0.07547    0.08232 =
         0.08590    0.00000    0.01444    0.00000
BR8   3    0.396479    0.346033    0.462202    11.00000    0.06623    0.08974 =
         0.09369   -0.03924   -0.02576    0.02605
BR7   3    0.465275    0.050756    0.436545    11.00000    0.25496    0.18283 =
         0.22803   -0.00898    0.06325   -0.01511
C101  1    0.316665    0.190809    0.373318    11.00000    0.06772    0.04738 =
         0.04976    0.02772    0.00236    0.01175
AFIX  43
H5KA  2    0.335811    0.188448    0.353888    11.00000   -1.20000
AFIX   0
C17   1    0.205946   -0.061327    0.191713    11.00000    0.05266    0.04172 =
         0.07198    0.02865   -0.01292   -0.00941
AFIX 137
H6KA  2    0.207122   -0.069249    0.164230    11.00000   -1.50000
H7KA  2    0.180718   -0.049847    0.197199    11.00000   -1.50000
H8KA  2    0.210117   -0.084857    0.208264    11.00000   -1.50000
AFIX   0
C54   1    0.221633    0.385645    0.066235    11.00000    0.07385
AFIX  23
H9KA  2    0.243901    0.378866    0.049766    11.00000   -1.20000
H0LA  2    0.217348    0.362640    0.083873    11.00000   -1.20000
AFIX   0
C36   1    0.310611    0.196325    0.023876    11.00000    0.05752    0.05640 =
         0.09711    0.02680   -0.02961   -0.02569
AFIX  43
H1LA  2    0.288256    0.204891    0.010328    11.00000   -1.20000
AFIX   0
C35   1    0.346446    0.217242    0.019334    11.00000    0.07230    0.06108 =
         0.10430    0.04553   -0.01422   -0.02860
AFIX  43
H2LA  2    0.347582    0.238774    0.001285    11.00000   -1.20000
AFIX   0
O9    6    0.496806    0.092349    0.588039    11.00000    0.13952    0.12388 =
         0.11303    0.03789   -0.01742   -0.01715
C124  1    0.494176    0.089693    0.549818    11.00000    0.09854
C55   1    0.188126    0.388951    0.040601    11.00000    0.14825
AFIX 137
H3LA  2    0.190907    0.412434    0.023731    11.00000   -1.50000
H4LA  2    0.165003    0.391817    0.056415    11.00000   -1.50000
H5LA  2    0.186027    0.364816    0.024489    11.00000   -1.50000
AFIX   0

BR3   3    0.500000   -0.142402    0.250000    10.50000    0.21587    0.41790 =
         0.17298    0.00000   -0.00153    0.00000
HKLF 4

REM  MP0512H_0m_a.res in C2/c
REM R1 =  0.0842 for   12005 Fo > 4sig(Fo)  and  0.0991 for all   14367 data
REM   1569 parameters refined using      0 restraints

END

WGHT      0.1099   1200.5726

REM Instructions for potential hydrogen bonds
HTAB N21 Br8
HTAB N23 Br8
EQIV $1 -x+1/2, y+1/2, -z+1/2
HTAB C87 O2_$1
EQIV $2 -x+1/2, -y+1/2, -z
HTAB C8 O4_$2
HTAB N17 Br7
HTAB C96 Br8
EQIV $3 -x+1, y, -z+1/2
HTAB C95 Br1_$3
EQIV $4 x, -y+1, z+1/2
HTAB C77 O4_$4
HTAB C61 Br5
HTAB C34 Br1
EQIV $5 -x+1/2, -y+1/2, -z+1
HTAB C103 O12_$5
HTAB C133 Br5
HTAB C134 Br4
HTAB C90 Br8
HTAB C129 Br1
HTAB C62 Br4
HTAB C50 O3_$1
EQIV $6 -x+1/2, y-1/2, -z+1/2
HTAB C9 O12_$6
HTAB C89 Br2
HTAB N15 Br7
HTAB C28 Br3
HTAB C68 Br2
HTAB C37 Br1
HTAB C49 O7_$1
HTAB C22 Br2
HTAB C128 Br7_$3
EQIV $7 x, -y, z-1/2
HTAB C126 O7_$7
HTAB C121 Br3
HTAB C123 Br7
HTAB C122 Br6
HTAB C29 Br6
HTAB C24 O5_$6
HTAB C101 Br2

REM Highest difference peak  1.269,  deepest hole -2.383,  1-sigma level  0.108
Q1    1   0.4781  0.0483  0.4895  11.00000  0.05    1.27
Q2    1   0.2299  0.3548  0.0737  11.00000  0.05    1.21
Q3    1   0.3035  0.3587  0.1431  11.00000  0.05    1.12
Q4    1   0.5219  0.0211  0.2413  11.00000  0.05    1.02
Q5    1   0.5000  0.0666  0.2500  10.50000  0.05    0.99
Q6    1   0.5000 -0.0183  0.2500  10.50000  0.05    0.84
Q7    1   0.4104  0.3631  0.4280  11.00000  0.05    0.79
Q8    1   0.1417  0.3625  0.2355  11.00000  0.05    0.78
Q9    1   0.5179 -0.1780  0.2314  11.00000  0.05    0.78
Q10   1   0.4823  0.1199  0.6109  11.00000  0.05    0.64
;
_shelx_res_checksum              60224
_shelx_fab_checksum              64857
_shelx_fab_file
;
    4    0    0   -851.47      0.00
    6    0    0   -105.27      0.00
    8    0    0    -10.66      0.00
   10    0    0    358.86      0.00
   12    0    0    -76.69      0.00
   14    0    0    -92.23      0.00
   16    0    0    117.36      0.00
   18    0    0    -44.89      0.00
   20    0    0    107.84      0.00
   22    0    0     -8.07      0.00
   24    0    0    -57.59      0.00
   26    0    0    -60.27      0.00
   28    0    0    -40.96      0.00
   30    0    0     21.03      0.00
    3    1    0    -61.23      0.00
    5    1    0    208.54      0.00
    7    1    0   -119.76      0.00
    9    1    0      8.19      0.00
   11    1    0   -115.76      0.00
   13    1    0    -56.94      0.00
   15    1    0    178.51      0.00
   17    1    0    -60.60      0.00
   19    1    0    -10.88      0.00
   21    1    0     34.16      0.00
   23    1    0    -49.20      0.00
   25    1    0     49.19      0.00
   27    1    0      5.19      0.00
   29    1    0    -20.82      0.00
    4    2    0    270.57      0.00
    6    2    0     41.99      0.00
    8    2    0    -79.45      0.00
   10    2    0    -12.28      0.00
   12    2    0   -127.16      0.00
   14    2    0   -153.98      0.00
   16    2    0    105.79      0.00
   18    2    0     26.08      0.00
   20    2    0    -76.56      0.00
   22    2    0      5.12      0.00
   24    2    0    -29.45      0.00
   26    2    0     38.91      0.00
   28    2    0     10.77      0.00
   30    2    0    -11.14      0.00
    1    3    0   -107.07      0.00
    3    3    0    362.43      0.00
    5    3    0    -71.73      0.00
    7    3    0    224.85      0.00
    9    3    0   -120.99      0.00
   11    3    0     78.06      0.00
   13    3    0    124.58      0.00
   15    3    0   -132.96      0.00
   17    3    0     22.83      0.00
   19    3    0    -11.13      0.00
   21    3    0      8.23      0.00
   23    3    0     55.29      0.00
   25    3    0    -21.37      0.00
   27    3    0     -2.38      0.00
   29    3    0     -8.32      0.00
    0    4    0   -203.86      0.00
    2    4    0   -511.39      0.00
    4    4    0     16.31      0.00
    6    4    0     35.70      0.00
    8    4    0     32.90      0.00
   10    4    0   -138.02      0.00
   12    4    0    309.61      0.00
   14    4    0      9.53      0.00
   16    4    0   -190.81      0.00
   18    4    0    100.36      0.00
   20    4    0    -38.49      0.00
   22    4    0     28.16      0.00
   24    4    0     52.07      0.00
   26    4    0    -35.67      0.00
   28    4    0     46.74      0.00
   30    4    0     -4.54      0.00
    1    5    0   -270.99      0.00
    3    5    0   -119.63      0.00
    5    5    0      1.38      0.00
    7    5    0    -62.20      0.00
    9    5    0    147.76      0.00
   11    5    0   -128.11      0.00
   13    5    0     -9.17      0.00
   15    5    0    -48.47      0.00
   17    5    0     13.84      0.00
   19    5    0     64.35      0.00
   21    5    0    -56.24      0.00
   23    5    0    -17.54      0.00
   25    5    0    -22.66      0.00
   27    5    0     23.64      0.00
   29    5    0     12.93      0.00
    0    6    0   -678.67      0.00
    2    6    0      5.44      0.00
    4    6    0     78.00      0.00
    6    6    0    -38.60      0.00
    8    6    0     30.94      0.00
   10    6    0    -38.40      0.00
   12    6    0    -46.52      0.00
   14    6    0    225.19      0.00
   16    6    0    -34.42      0.00
   18    6    0    -78.83      0.00
   20    6    0     83.32      0.00
   22    6    0      0.63      0.00
   24    6    0     13.95      0.00
   26    6    0     13.93      0.00
   28    6    0      8.71      0.00
   30    6    0     14.53      0.00
    1    7    0    390.00      0.00
    3    7    0   -184.95      0.00
    5    7    0   -219.68      0.00
    7    7    0   -126.34      0.00
    9    7    0     16.87      0.00
   11    7    0    168.36      0.00
   13    7    0   -100.78      0.00
   15    7    0    101.14      0.00
   17    7    0    -19.32      0.00
   19    7    0    -39.06      0.00
   21    7    0     31.77      0.00
   23    7    0    -11.53      0.00
   25    7    0     18.79      0.00
   27    7    0    -57.33      0.00
   29    7    0     14.27      0.00
    0    8    0    551.98      0.00
    2    8    0     43.72      0.00
    4    8    0     23.84      0.00
    6    8    0     60.83      0.00
    8    8    0    -43.22      0.00
   10    8    0    139.26      0.00
   12    8    0    -29.08      0.00
   14    8    0    -49.13      0.00
   16    8    0     75.44      0.00
   18    8    0    -56.56      0.00
   20    8    0     13.18      0.00
   22    8    0    -23.63      0.00
   24    8    0      3.10      0.00
   26    8    0     -7.06      0.00
   28    8    0    -59.71      0.00
    1    9    0    155.56      0.00
    3    9    0    -26.40      0.00
    5    9    0      6.51      0.00
    7    9    0    195.88      0.00
    9    9    0     24.59      0.00
   11    9    0   -175.74      0.00
   13    9    0     30.03      0.00
   15    9    0    -22.34      0.00
   17    9    0     42.68      0.00
   19    9    0    -12.36      0.00
   21    9    0    -56.41      0.00
   23    9    0    -21.95      0.00
   25    9    0      1.34      0.00
   27    9    0     46.16      0.00
   29    9    0     -7.66      0.00
    0   10    0   -291.96      0.00
    2   10    0     53.22      0.00
    4   10    0      9.50      0.00
    6   10    0     -9.85      0.00
    8   10    0    117.03      0.00
   10   10    0   -203.15      0.00
   12   10    0    -29.35      0.00
   14   10    0     30.55      0.00
   16   10    0    -16.58      0.00
   18   10    0      8.64      0.00
   20   10    0   -114.48      0.00
   22   10    0     43.56      0.00
   24   10    0    -13.42      0.00
   26   10    0      9.54      0.00
   28   10    0     15.48      0.00
    1   11    0    -93.23      0.00
    3   11    0     78.52      0.00
    5   11    0   -137.15      0.00
    7   11    0    -21.36      0.00
    9   11    0     93.89      0.00
   11   11    0    237.17      0.00
   13   11    0     19.81      0.00
   15   11    0   -218.30      0.00
   17   11    0      9.18      0.00
   19   11    0     53.37      0.00
   21   11    0     22.72      0.00
   23   11    0     50.54      0.00
   25   11    0    -64.39      0.00
   27   11    0    -18.90      0.00
    0   12    0    -54.08      0.00
    2   12    0     49.99      0.00
    4   12    0     -3.90      0.00
    6   12    0    -67.09      0.00
    8   12    0     22.65      0.00
   10   12    0     15.77      0.00
   12   12    0    -49.77      0.00
   14   12    0    -10.14      0.00
   16   12    0    -30.52      0.00
   18   12    0     23.21      0.00
   20   12    0     22.25      0.00
   22   12    0    -57.93      0.00
   24   12    0     29.76      0.00
   26   12    0    -18.92      0.00
   28   12    0    -13.32      0.00
    1   13    0    -69.11      0.00
    3   13    0    -45.50      0.00
    5   13    0    258.22      0.00
    7   13    0   -138.38      0.00
    9   13    0   -154.45      0.00
   11   13    0      4.37      0.00
   13   13    0      2.38      0.00
   15   13    0     93.29      0.00
   17   13    0      2.16      0.00
   19   13    0     18.86      0.00
   21   13    0     -5.39      0.00
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   10   12   30     13.66      0.00
   12   12   30     -1.38      0.00
   14   12   30      9.91      0.00
   16   12   30      1.00      0.00
   18   12   30     -1.89      0.00
   20   12   30     -4.38      0.00
   22   12   30    -11.54      0.00
   24   12   30     -3.22      0.00
   26   12   30      1.07      0.00
   28   12   30      4.99      0.00
   30   12   30      6.24      0.00
  -29   13   30     -4.85      0.00
  -27   13   30     -6.81      0.00
  -25   13   30      4.88      0.00
  -23   13   30      5.62      0.00
  -21   13   30      6.28      0.00
  -19   13   30      3.18      0.00
  -17   13   30     -7.58      0.00
  -15   13   30     13.23      0.00
  -13   13   30      5.90      0.00
  -11   13   30    -11.62      0.00
   -9   13   30     -2.08      0.00
   -7   13   30     -5.12      0.00
   -5   13   30      5.17      0.00
   -3   13   30     -0.89      0.00
   -1   13   30     -0.95      0.00
    1   13   30     30.32      0.00
    3   13   30     -1.89      0.00
    5   13   30      2.51      0.00
    7   13   30     -5.40      0.00
    9   13   30     -3.94      0.00
   11   13   30     13.46      0.00
   13   13   30     -0.34      0.00
   15   13   30     -7.61      0.00
   17   13   30      3.95      0.00
   19   13   30      4.57      0.00
   21   13   30      3.93      0.00
   23   13   30      1.96      0.00
   25   13   30      3.54      0.00
   27   13   30      0.52      0.00
   29   13   30     -3.07      0.00
  -30   14   30     -4.66      0.00
  -28   14   30     -0.16      0.00
  -26   14   30     -7.28      0.00
  -24   14   30     -8.53      0.00
  -22   14   30    -15.28      0.00
  -20   14   30      4.62      0.00
  -18   14   30      8.64      0.00
  -16   14   30    -15.07      0.00
  -14   14   30     -1.15      0.00
  -12   14   30      3.37      0.00
  -10   14   30     11.17      0.00
   -8   14   30     18.06      0.00
   -6   14   30     -6.12      0.00
   -4   14   30      6.85      0.00
   -2   14   30      3.20      0.00
    0   14   30      2.81      0.00
    2   14   30      2.13      0.00
    4   14   30     -3.03      0.00
    6   14   30      5.09      0.00
    8   14   30     -4.25      0.00
   10   14   30     -1.34      0.00
   12   14   30      1.52      0.00
   14   14   30    -16.75      0.00
   16   14   30    -14.30      0.00
   18   14   30     -0.02      0.00
   20   14   30      5.16      0.00
   22   14   30      5.20      0.00
   24   14   30     -0.93      0.00
   26   14   30      0.66      0.00
   28   14   30     -0.42      0.00
   30   14   30     -1.07      0.00
  -29   15   30      1.03      0.00
  -27   15   30     -6.14      0.00
  -25   15   30     -5.55      0.00
  -23   15   30     -4.34      0.00
  -21   15   30     -6.49      0.00
  -19   15   30     13.54      0.00
  -17   15   30      5.82      0.00
  -15   15   30     -1.44      0.00
  -13   15   30      5.87      0.00
  -11   15   30     -8.00      0.00
   -9   15   30     11.84      0.00
   -7   15   30      0.86      0.00
   -5   15   30     -3.18      0.00
   -3   15   30      7.80      0.00
   -1   15   30    -15.47      0.00
    1   15   30      7.45      0.00
    3   15   30      3.33      0.00
    5   15   30     -5.77      0.00
    7   15   30     18.86      0.00
    9   15   30    -13.95      0.00
   11   15   30     -6.59      0.00
   13   15   30     -3.82      0.00
   15   15   30      0.19      0.00
   17   15   30      2.30      0.00
   19   15   30     -3.85      0.00
   21   15   30     -3.05      0.00
   23   15   30     -4.35      0.00
   25   15   30     -2.65      0.00
   27   15   30      1.83      0.00
   29   15   30      0.63      0.00
  -28   16   30      0.53      0.00
  -26   16   30      4.70      0.00
  -24   16   30      2.89      0.00
  -22   16   30      4.00      0.00
  -20   16   30     -6.88      0.00
  -18   16   30      4.65      0.00
  -16   16   30      6.00      0.00
  -14   16   30      2.22      0.00
  -12   16   30     -6.66      0.00
  -10   16   30    -23.23      0.00
   -8   16   30      7.60      0.00
   -6   16   30     -0.60      0.00
   -4   16   30     -3.10      0.00
   -2   16   30      1.05      0.00
    0   16   30     -9.05      0.00
    2   16   30     18.75      0.00
    4   16   30      2.99      0.00
    6   16   30     -1.15      0.00
    8   16   30      2.83      0.00
   10   16   30    -14.67      0.00
   12   16   30      0.12      0.00
   14   16   30     -4.10      0.00
   16   16   30      2.20      0.00
   18   16   30     -0.16      0.00
   20   16   30     -2.36      0.00
   22   16   30      5.18      0.00
   24   16   30      4.24      0.00
   26   16   30     -3.69      0.00
   28   16   30     -0.14      0.00
  -29   17   30     -1.17      0.00
  -27   17   30      4.96      0.00
  -25   17   30     -0.87      0.00
  -23   17   30     -4.60      0.00
  -21   17   30      8.50      0.00
  -19   17   30      0.64      0.00
  -17   17   30      0.55      0.00
  -15   17   30     -5.68      0.00
  -13   17   30      2.54      0.00
  -11   17   30      8.08      0.00
   -9   17   30    -15.86      0.00
   -7   17   30     -1.14      0.00
   -5   17   30     -4.66      0.00
   -3   17   30     11.25      0.00
   -1   17   30     20.47      0.00
    1   17   30    -24.09      0.00
    3   17   30      3.29      0.00
    5   17   30      5.10      0.00
    7   17   30     -1.32      0.00
    9   17   30      5.91      0.00
   11   17   30     -7.16      0.00
   13   17   30      2.65      0.00
   15   17   30     -8.01      0.00
   17   17   30     -2.54      0.00
   19   17   30      4.38      0.00
   21   17   30      2.52      0.00
   23   17   30      4.23      0.00
   25   17   30     -4.62      0.00
   27   17   30     -1.61      0.00
  -28   18   30      5.72      0.00
  -26   18   30     -1.59      0.00
  -24   18   30      4.39      0.00
  -22   18   30      3.72      0.00
  -20   18   30     -3.30      0.00
  -18   18   30     -5.01      0.00
  -16   18   30      6.96      0.00
  -14   18   30      1.04      0.00
  -12   18   30     -6.84      0.00
  -10   18   30      2.26      0.00
   -8   18   30     -2.80      0.00
   -6   18   30      9.88      0.00
   -4   18   30     -3.35      0.00
   -2   18   30      9.85      0.00
    0   18   30     -2.74      0.00
    2   18   30     -4.32      0.00
    4   18   30     10.73      0.00
    6   18   30     -6.50      0.00
    8   18   30      4.90      0.00
   10   18   30      6.39      0.00
   12   18   30      1.90      0.00
   14   18   30     14.39      0.00
   16   18   30     -1.46      0.00
   18   18   30      1.88      0.00
   20   18   30     -4.58      0.00
   22   18   30     -7.49      0.00
   24   18   30      0.63      0.00
   26   18   30      3.62      0.00
   28   18   30     -0.26      0.00
  -27   19   30     -2.44      0.00
  -25   19   30      4.61      0.00
  -23   19   30      2.80      0.00
  -21   19   30      3.57      0.00
  -19   19   30     -5.71      0.00
  -17   19   30     -4.85      0.00
  -15   19   30     -2.14      0.00
  -13   19   30     -0.50      0.00
  -11   19   30     11.82      0.00
   -9   19   30      3.95      0.00
   -7   19   30     -2.14      0.00
   -5   19   30      3.86      0.00
   -3   19   30    -22.64      0.00
   -1   19   30    -22.66      0.00
    1   19   30      4.09      0.00
    3   19   30    -12.24      0.00
    5   19   30     -1.48      0.00
    7   19   30      2.01      0.00
    9   19   30      4.61      0.00
   11   19   30     -5.98      0.00
   13   19   30     -1.54      0.00
   15   19   30      1.56      0.00
   17   19   30     -0.81      0.00
   19   19   30      0.58      0.00
   21   19   30     -2.36      0.00
   23   19   30     -7.24      0.00
   25   19   30     -1.10      0.00
   27   19   30     -0.36      0.00
  -26   20   30      2.42      0.00
  -24   20   30     -4.51      0.00
  -22   20   30     -2.88      0.00
  -20   20   30      0.25      0.00
  -18   20   30     -2.12      0.00
  -16   20   30     -9.09      0.00
  -14   20   30    -13.03      0.00
  -12   20   30     -6.61      0.00
  -10   20   30      0.38      0.00
   -8   20   30     -3.48      0.00
   -6   20   30     -2.36      0.00
   -4   20   30      3.67      0.00
   -2   20   30    -10.40      0.00
    0   20   30     13.76      0.00
    2   20   30     -7.29      0.00
    4   20   30     -7.53      0.00
    6   20   30      8.07      0.00
    8   20   30     -6.60      0.00
   10   20   30      6.10      0.00
   12   20   30      6.96      0.00
   14   20   30      0.80      0.00
   16   20   30      5.29      0.00
   18   20   30     -7.21      0.00
   20   20   30      1.74      0.00
   22   20   30      4.38      0.00
   24   20   30      1.06      0.00
   26   20   30      1.71      0.00
  -25   21   30     -1.50      0.00
  -23   21   30      0.24      0.00
  -21   21   30     -6.39      0.00
  -19   21   30      1.79      0.00
  -17   21   30     -2.51      0.00
  -15   21   30      4.60      0.00
  -13   21   30     -1.23      0.00
  -11   21   30      0.33      0.00
   -9   21   30     14.41      0.00
   -7   21   30      4.59      0.00
   -5   21   30      4.32      0.00
   -3   21   30     12.42      0.00
   -1   21   30     10.52      0.00
    1   21   30     -1.28      0.00
    3   21   30      8.35      0.00
    5   21   30      8.67      0.00
    7   21   30     -1.40      0.00
    9   21   30      4.55      0.00
   11   21   30     14.00      0.00
   13   21   30     -4.19      0.00
   15   21   30      5.83      0.00
   17   21   30      4.77      0.00
   19   21   30     -3.08      0.00
   21   21   30     -1.54      0.00
   23   21   30     -0.07      0.00
   25   21   30     -1.27      0.00
  -24   22   30      1.80      0.00
  -22   22   30      5.38      0.00
  -20   22   30      0.23      0.00
  -18   22   30     -0.26      0.00
  -16   22   30      2.63      0.00
  -14   22   30      7.38      0.00
  -12   22   30      0.63      0.00
  -10   22   30    -11.03      0.00
   -8   22   30     -1.51      0.00
   -6   22   30     -2.12      0.00
   -4   22   30     -5.50      0.00
   -2   22   30     -2.63      0.00
    0   22   30    -13.92      0.00
    2   22   30      0.87      0.00
    4   22   30     -0.49      0.00
    6   22   30     -0.69      0.00
    8   22   30     -1.60      0.00
   10   22   30     -1.12      0.00
   12   22   30     -0.84      0.00
   14   22   30      0.24      0.00
   16   22   30      0.22      0.00
   18   22   30     -2.75      0.00
   20   22   30     -1.94      0.00
   22   22   30     -7.17      0.00
   24   22   30     -6.54      0.00
  -23   23   30     -1.50      0.00
  -21   23   30     -3.32      0.00
  -19   23   30     -1.07      0.00
  -17   23   30      0.14      0.00
  -15   23   30     -9.01      0.00
  -13   23   30      0.43      0.00
  -11   23   30     -5.73      0.00
   -9   23   30     -0.45      0.00
   -7   23   30     -0.65      0.00
   -5   23   30    -11.76      0.00
   -3   23   30     -4.61      0.00
   -1   23   30     -3.04      0.00
    1   23   30     10.12      0.00
    3   23   30     -4.04      0.00
    5   23   30    -14.97      0.00
    7   23   30      3.13      0.00
    9   23   30     -0.72      0.00
   11   23   30     -2.54      0.00
   13   23   30      0.55      0.00
   15   23   30     -9.52      0.00
   17   23   30     -1.68      0.00
   19   23   30      7.10      0.00
   21   23   30      3.35      0.00
   23   23   30      2.00      0.00
  -22   24   30     -1.26      0.00
  -20   24   30     -2.09      0.00
  -18   24   30      4.21      0.00
  -16   24   30      1.22      0.00
  -14   24   30      3.66      0.00
  -12   24   30     13.89      0.00
  -10   24   30      5.36      0.00
   -8   24   30     -0.63      0.00
   -6   24   30     -3.69      0.00
   -4   24   30      3.73      0.00
   -2   24   30      2.97      0.00
    0   24   30      1.30      0.00
    2   24   30      0.19      0.00
    4   24   30     -0.81      0.00
    6   24   30     -7.65      0.00
    8   24   30      3.52      0.00
   10   24   30     -2.91      0.00
   12   24   30     -2.28      0.00
   14   24   30      0.08      0.00
   16   24   30      0.55      0.00
   18   24   30      4.59      0.00
   20   24   30     -0.62      0.00
   22   24   30      4.33      0.00
  -21   25   30      4.23      0.00
  -19   25   30      0.27      0.00
  -17   25   30      1.83      0.00
  -15   25   30      3.53      0.00
  -13   25   30     -5.52      0.00
  -11   25   30      5.98      0.00
   -9   25   30     -7.93      0.00
   -7   25   30     -0.85      0.00
   -5   25   30      2.99      0.00
   -3   25   30     -2.75      0.00
   -1   25   30      4.64      0.00
    1   25   30     -7.46      0.00
    3   25   30      3.79      0.00
    5   25   30     -1.51      0.00
    7   25   30    -14.82      0.00
    9   25   30      1.05      0.00
   11   25   30      1.52      0.00
   13   25   30      4.16      0.00
   15   25   30      6.75      0.00
   17   25   30      1.15      0.00
   19   25   30      0.16      0.00
   21   25   30     -1.31      0.00
  -20   26   30      4.21      0.00
  -18   26   30      1.24      0.00
  -16   26   30      6.69      0.00
  -14   26   30      2.39      0.00
  -12   26   30     -4.94      0.00
  -10   26   30     -5.32      0.00
   -8   26   30     -9.00      0.00
   -6   26   30      2.05      0.00
   -4   26   30     -4.48      0.00
   -2   26   30      7.34      0.00
    0   26   30      2.02      0.00
    2   26   30    -15.09      0.00
    4   26   30     -4.68      0.00
    6   26   30      6.89      0.00
    8   26   30     -3.65      0.00
   10   26   30     -2.43      0.00
   12   26   30     -4.82      0.00
   14   26   30     -0.74      0.00
   16   26   30      0.43      0.00
   18   26   30      2.20      0.00
   20   26   30      3.26      0.00
  -17   27   30      0.86      0.00
  -15   27   30     -2.15      0.00
  -13   27   30     -1.48      0.00
  -11   27   30     -4.05      0.00
   -9   27   30      6.15      0.00
   -7   27   30      0.33      0.00
   -5   27   30      1.77      0.00
   -3   27   30     -3.24      0.00
   -1   27   30     -2.49      0.00
    1   27   30      3.46      0.00
    3   27   30      1.53      0.00
    5   27   30     10.15      0.00
    7   27   30      3.19      0.00
    9   27   30     -4.00      0.00
   11   27   30      0.59      0.00
   13   27   30     -2.53      0.00
   15   27   30     -1.83      0.00
   17   27   30     -1.89      0.00
  -16   28   30     -5.91      0.00
  -14   28   30     -1.45      0.00
  -12   28   30      0.46      0.00
  -10   28   30      7.76      0.00
   -8   28   30      5.89      0.00
   -6   28   30      3.64      0.00
   -4   28   30      6.62      0.00
   -2   28   30     -5.51      0.00
    0   28   30      5.77      0.00
    2   28   30      8.39      0.00
    4   28   30     -0.65      0.00
    6   28   30      3.82      0.00
    8   28   30      3.24      0.00
   10   28   30      3.57      0.00
   12   28   30      0.94      0.00
   14   28   30     -4.99      0.00
   16   28   30      2.90      0.00
  -15   29   30      0.75      0.00
  -13   29   30     -2.08      0.00
  -11   29   30     -3.43      0.00
   -9   29   30      0.98      0.00
   -7   29   30      0.63      0.00
   -5   29   30     -3.75      0.00
   -3   29   30      4.00      0.00
   -1   29   30     -0.83      0.00
    1   29   30     -0.48      0.00
    3   29   30     -1.47      0.00
    5   29   30     -5.15      0.00
    7   29   30      3.42      0.00
    9   29   30      1.34      0.00
   11   29   30     -6.76      0.00
   13   29   30     -1.61      0.00
   15   29   30     -0.07      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version =  70515)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.009  0.250 -0.096      8597      2951 ' '
   2  0.107  0.750 -0.006      8597      2951 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    2    0    0     1.166
    1    1    0     0.844
    0    2    0     1.219
    2    2    0     1.687
   -1    1    1     1.030
    1    1    1     1.034
    0    2    1     1.356
    0    0    2     1.188
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Br1 Br 0.45360(4) 0.23986(4) 0.09884(4) 0.0489(4) Uani 1 1 d . . .
Br5 Br 0.5000 0.41741(6) 0.2500 0.0558(6) Uani 1 2 d S T P
Br2 Br 0.35228(4) 0.25106(4) 0.29457(4) 0.0600(5) Uani 1 1 d . . .
Cu2 Cu 0.28127(5) 0.24647(5) 0.31736(4) 0.0418(5) Uani 1 1 d . . .
Cu4 Cu 0.42733(4) 0.23650(4) 0.02719(5) 0.0412(5) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.49465(7) 0.2500 0.0430(6) Uani 1 2 d S T P
Cu3 Cu 0.5000 -0.04520(12) 0.2500 0.0971(11) Uani 1 2 d S T P
O4 O 0.3345(2) 0.4158(2) -0.0139(3) 0.035(2) Uani 1 1 d . . .
O12 O 0.2489(3) 0.4147(3) 0.4322(2) 0.042(2) Uani 1 1 d . . .
O3 O 0.2595(3) 0.0523(3) 0.2446(2) 0.044(2) Uani 1 1 d . . .
O5 O 0.3327(3) 0.5717(3) 0.1761(2) 0.050(3) Uani 1 1 d . . .
O2 O 0.3369(2) -0.0984(3) 0.1450(3) 0.058(3) Uani 1 1 d . . .
O11 O 0.4417(3) 0.5742(4) 0.4279(3) 0.058(3) Uani 1 1 d . . .
N9 N 0.2685(3) 0.1136(3) 0.0760(3) 0.031(3) Uani 1 1 d . . .
H H 0.2863 0.1105 0.0940 0.037 Uiso 1 1 calc R . .
O1 O 0.2483(3) 0.1456(3) 0.0222(3) 0.054(3) Uani 1 1 d . . .
N10 N 0.2011(3) 0.0765(3) 0.2313(3) 0.034(3) Uani 1 1 d . . .
HA H 0.1845 0.0957 0.2361 0.041 Uiso 1 1 calc R . .
N4 N 0.3089(3) 0.4061(3) 0.0454(3) 0.041(3) Uani 1 1 d . . .
HB H 0.3091 0.3919 0.0670 0.050 Uiso 1 1 calc R . .
O10 O 0.4758(3) 0.3546(3) 0.6010(3) 0.060(3) Uani 1 1 d . . .
O8 O 0.2628(3) 0.1464(3) 0.4928(3) 0.058(3) Uani 1 1 d . . .
N20 N 0.2810(4) 0.2980(3) 0.3492(3) 0.033(3) Uani 1 1 d . . .
N6 N 0.4000(3) 0.2895(3) 0.0252(4) 0.036(3) Uani 1 1 d . . .
O7 O 0.3869(3) -0.0918(3) 0.4084(3) 0.072(3) Uani 1 1 d . . .
N22 N 0.4303(3) 0.5105(3) 0.4430(3) 0.036(3) Uani 1 1 d . . .
HC H 0.4333 0.4852 0.4365 0.043 Uiso 1 1 calc R . .
N21 N 0.3037(3) 0.3945(3) 0.4604(3) 0.037(3) Uani 1 1 d . . .
HD H 0.3234 0.3782 0.4592 0.044 Uiso 1 1 calc R . .
N18 N 0.2882(4) 0.2159(3) 0.3685(3) 0.038(3) Uani 1 1 d . . .
N24 N 0.5279(3) 0.2647(3) 0.4993(4) 0.035(3) Uani 1 1 d . . .
N3 N 0.3078(3) 0.5097(3) 0.1840(3) 0.036(3) Uani 1 1 d . . .
HE H 0.3118 0.4856 0.1935 0.043 Uiso 1 1 calc R . .
N19 N 0.4496(4) 0.1836(3) 0.0104(4) 0.043(3) Uani 1 1 d . . .
N2 N 0.4443(3) 0.5031(4) 0.2362(3) 0.043(3) Uani 1 1 d . . .
C4 C 0.2118(3) 0.0636(3) 0.1416(3) 0.019(3) Uani 1 1 d . . .
N16 N 0.3220(3) 0.1237(3) 0.4809(3) 0.050(3) Uani 1 1 d . . .
HF H 0.3423 0.1242 0.4657 0.060 Uiso 1 1 calc R . .
N7 N 0.3771(3) 0.2080(3) 0.0387(4) 0.040(3) Uani 1 1 d . . .
C73 C 0.3966(4) 0.4287(4) 0.5423(3) 0.032(3) Uani 1 1 d . . .
N11 N 0.3203(3) -0.0352(4) 0.1569(3) 0.050(3) Uani 1 1 d . . .
HG H 0.3257 -0.0124 0.1685 0.060 Uiso 1 1 calc R . .
N12 N 0.2673(4) 0.1935(3) 0.2935(3) 0.040(3) Uani 1 1 d . . .
C74 C 0.4138(4) 0.4617(4) 0.5257(4) 0.032(3) Uani 1 1 d . . .
C39 C 0.3571(3) 0.3598(4) 0.0216(4) 0.030(3) Uani 1 1 d . . .
N1 N 0.4854(3) 0.5062(4) 0.3073(3) 0.038(3) Uani 1 1 d . . .
C5 C 0.2350(3) 0.0580(3) 0.1095(3) 0.026(3) Uani 1 1 d . . .
C3 C 0.2129(3) 0.0355(4) 0.1714(3) 0.024(3) Uani 1 1 d . . .
N8 N 0.2547(4) 0.2762(4) 0.2738(3) 0.051(3) Uani 1 1 d . . .
C75 C 0.3932(4) 0.4843(4) 0.4978(4) 0.030(3) Uani 1 1 d . . .
C86 C 0.2799(4) 0.3592(4) 0.4038(4) 0.034(3) Uani 1 1 d . . .
C70 C 0.3573(4) 0.4721(4) 0.4854(3) 0.025(3) Uani 1 1 d . . .
C6 C 0.2588(3) 0.0244(4) 0.1061(3) 0.029(3) Uiso 1 1 d . . .
C20 C 0.2456(4) 0.1191(4) 0.2636(4) 0.038(4) Uani 1 1 d . . .
N23 N 0.4392(3) 0.3719(3) 0.5504(3) 0.052(3) Uani 1 1 d . . .
HH H 0.4333 0.3679 0.5257 0.063 Uiso 1 1 calc R . .
N5 N 0.2078(3) 0.3705(4) 0.1688(3) 0.059(3) Uani 1 1 d . . .
C85 C 0.2763(5) 0.3922(4) 0.4336(4) 0.034(3) Uani 1 1 d . . .
C42 C 0.3338(4) 0.3964(4) 0.0158(4) 0.030(3) Uani 1 1 d . . .
C2 C 0.2368(3) 0.0016(4) 0.1691(3) 0.023(3) Uani 1 1 d . . .
C72 C 0.3599(4) 0.4164(4) 0.5312(4) 0.034(3) Uani 1 1 d . . .
C131 C 0.4586(4) 0.5261(5) 0.3811(4) 0.041(4) Uani 1 1 d . . .
C1 C 0.2600(3) -0.0030(3) 0.1361(4) 0.029(3) Uani 1 1 d . . .
C18 C 0.1888(4) 0.0418(4) 0.2073(4) 0.039(3) Uani 1 1 d . . .
HI H 0.1618 0.0457 0.1992 0.046 Uiso 1 1 calc R . .
HJ H 0.1900 0.0173 0.2236 0.046 Uiso 1 1 calc R . .
C71 C 0.3406(3) 0.4385(4) 0.5031(4) 0.030(3) Uani 1 1 d . . .
C99 C 0.2916(4) 0.1696(4) 0.4351(4) 0.031(3) Uani 1 1 d . . .
C107 C 0.3516(4) 0.0652(4) 0.5116(4) 0.036(3) Uani 1 1 d . . .
C19 C 0.2358(5) 0.0793(4) 0.2455(3) 0.031(3) Uani 1 1 d . . .
C106 C 0.3862(4) 0.0658(4) 0.5339(4) 0.038(4) Uani 1 1 d . . .
C47 C 0.2581(4) 0.4851(4) 0.1395(4) 0.033(3) Uani 1 1 d . . .
O6 O 0.1547(3) 0.3566(4) 0.2036(3) 0.094(4) Uani 1 1 d . . .
C88 C 0.2499(4) 0.3200(5) 0.3540(4) 0.041(4) Uani 1 1 d . . .
HK H 0.2281 0.3144 0.3382 0.050 Uiso 1 1 calc R . .
C87 C 0.2476(4) 0.3506(4) 0.3805(4) 0.041(3) Uani 1 1 d . . .
HL H 0.2247 0.3656 0.3832 0.049 Uiso 1 1 calc R . .
C8 C 0.2337(3) 0.0894(4) 0.0760(3) 0.037(3) Uani 1 1 d . . .
HM H 0.2311 0.0754 0.0506 0.045 Uiso 1 1 calc R . .
HN H 0.2111 0.1070 0.0793 0.045 Uiso 1 1 calc R . .
C40 C 0.3758(4) 0.3459(4) -0.0096(4) 0.042(4) Uani 1 1 d . . .
HO H 0.3742 0.3599 -0.0336 0.051 Uiso 1 1 calc R . .
N17 N 0.4746(3) 0.0656(3) 0.5335(5) 0.098(6) Uani 1 1 d . . .
HP H 0.4752 0.0646 0.5078 0.117 Uiso 1 1 calc R . .
C33 C 0.3434(4) 0.1547(4) 0.0679(4) 0.038(3) Uani 1 1 d . . .
HQ H 0.3442 0.1327 0.0855 0.046 Uiso 1 1 calc R . .
C25 C 0.3439(4) -0.0656(5) 0.1597(4) 0.042(4) Uani 1 1 d . . .
C59 C 0.3718(4) 0.5217(5) 0.2048(4) 0.040(4) Uani 1 1 d . . .
C48 C 0.2753(4) 0.4788(4) 0.1034(4) 0.033(3) Uani 1 1 d . . .
C26 C 0.3815(4) -0.0585(5) 0.1810(4) 0.047(4) Uani 1 1 d . . .
C108 C 0.3439(4) 0.0347(5) 0.4859(4) 0.039(4) Uani 1 1 d . . .
C130 C 0.4428(4) 0.5385(6) 0.4196(4) 0.040(4) Uani 1 1 d . . .
C32 C 0.3096(4) 0.1636(4) 0.0483(4) 0.041(4) Uani 1 1 d . . .
C111 C 0.4119(3) 0.0336(5) 0.5309(4) 0.038(4) Uani 1 1 d . . .
C132 C 0.4498(4) 0.4907(5) 0.3634(5) 0.045(4) Uani 1 1 d . . .
HR H 0.4343 0.4718 0.3766 0.054 Uiso 1 1 calc R . .
C31 C 0.2721(4) 0.1401(4) 0.0481(5) 0.038(4) Uani 1 1 d . . .
N13 N 0.4513(4) -0.0479(5) 0.2179(4) 0.076(4) Uani 1 1 d . . .
C46 C 0.2296(4) 0.4602(5) 0.1525(4) 0.041(4) Uani 1 1 d . . .
C43 C 0.2624(4) 0.4471(4) 0.0796(3) 0.034(3) Uani 1 1 d . . .
C109 C 0.3708(5) 0.0033(4) 0.4820(4) 0.044(4) Uani 1 1 d . . .
C110 C 0.4041(4) 0.0023(4) 0.5057(5) 0.042(4) Uani 1 1 d . . .
C45 C 0.2167(4) 0.4288(5) 0.1285(4) 0.047(4) Uani 1 1 d . . .
N14 N 0.4690(4) -0.0496(6) 0.2998(4) 0.079(4) Uani 1 1 d . . .
C84 C 0.3411(3) 0.4749(4) 0.4126(3) 0.037(3) Uani 1 1 d . . .
HS H 0.3258 0.4897 0.3934 0.055 Uiso 1 1 calc GR . .
HT H 0.3329 0.4468 0.4129 0.055 Uiso 1 1 calc GR . .
HU H 0.3682 0.4763 0.4054 0.055 Uiso 1 1 calc GR . .
C60 C 0.3880(4) 0.4848(5) 0.2003(4) 0.046(4) Uani 1 1 d . . .
HV H 0.3746 0.4644 0.1866 0.055 Uiso 1 1 calc R . .
C16 C 0.2365(4) -0.0306(4) 0.2001(4) 0.044(4) Uani 1 1 d . . .
HW H 0.2619 -0.0439 0.2011 0.053 Uiso 1 1 calc R . .
HX H 0.2318 -0.0183 0.2259 0.053 Uiso 1 1 calc R . .
C102 C 0.2911(5) 0.1460(4) 0.4711(5) 0.042(4) Uani 1 1 d . . .
C12 C 0.2840(3) 0.0186(4) 0.0700(4) 0.044(4) Uani 1 1 d . . .
HY H 0.2811 -0.0093 0.0607 0.053 Uiso 1 1 calc R . .
HZ H 0.2747 0.0365 0.0491 0.053 Uiso 1 1 calc R . .
C96 C 0.4910(4) 0.3249(4) 0.5019(4) 0.041(3) Uani 1 1 d . . .
H0AA H 0.4809 0.3477 0.4888 0.049 Uiso 1 1 calc R . .
C44 C 0.2331(4) 0.4222(4) 0.0920(4) 0.039(3) Uani 1 1 d . . .
C95 C 0.5122(4) 0.2971(4) 0.4824(4) 0.038(3) Uani 1 1 d . . .
H1AA H 0.5161 0.3009 0.4552 0.045 Uiso 1 1 calc R . .
C51 C 0.2821(4) 0.4395(4) 0.0414(3) 0.043(4) Uani 1 1 d . . .
H2AA H 0.2628 0.4332 0.0210 0.051 Uiso 1 1 calc R . .
H3AA H 0.2962 0.4638 0.0332 0.051 Uiso 1 1 calc R . .
C135 C 0.4834(4) 0.5512(4) 0.3609(5) 0.048(4) Uani 1 1 d . . .
H4AA H 0.4917 0.5758 0.3720 0.058 Uiso 1 1 calc R . .
C92 C 0.4845(4) 0.3191(4) 0.5416(4) 0.043(4) Uani 1 1 d . . .
C14 C 0.1845(3) 0.0983(4) 0.1434(3) 0.037(3) Uani 1 1 d . . .
H5AA H 0.1967 0.1224 0.1321 0.045 Uiso 1 1 calc R . .
H6AA H 0.1782 0.1042 0.1709 0.045 Uiso 1 1 calc R . .
C91 C 0.4640(4) 0.3492(4) 0.5660(4) 0.043(4) Uiso 1 1 d . . .
C77 C 0.4114(4) 0.5202(4) 0.4794(4) 0.040(4) Uani 1 1 d . . .
H7AA H 0.3915 0.5408 0.4744 0.048 Uiso 1 1 calc R . .
H8AA H 0.4304 0.5318 0.4977 0.048 Uiso 1 1 calc R . .
C61 C 0.4244(5) 0.4771(5) 0.2158(4) 0.049(4) Uani 1 1 d . . .
H9AA H 0.4353 0.4515 0.2113 0.059 Uiso 1 1 calc R . .
C34 C 0.3754(4) 0.1771(5) 0.0621(4) 0.044(4) Uani 1 1 d . . .
H0BA H 0.3980 0.1699 0.0760 0.053 Uiso 1 1 calc R . .
C83 C 0.3356(4) 0.4932(4) 0.4531(3) 0.037(3) Uani 1 1 d . . .
H1BA H 0.3440 0.5216 0.4524 0.044 Uiso 1 1 calc R . .
H2BA H 0.3080 0.4930 0.4594 0.044 Uiso 1 1 calc R . .
C79 C 0.4544(3) 0.4753(4) 0.5371(4) 0.048(4) Uani 1 1 d . . .
H3BA H 0.4696 0.4516 0.5449 0.057 Uiso 1 1 calc R . .
H4BA H 0.4668 0.4873 0.5140 0.057 Uiso 1 1 calc R . .
C23 C 0.2353(5) 0.1740(5) 0.3043(4) 0.052(4) Uani 1 1 d . . .
H5BA H 0.2196 0.1863 0.3234 0.063 Uiso 1 1 calc R . .
C56 C 0.2107(4) 0.4644(4) 0.1927(3) 0.051(4) Uani 1 1 d . . .
H6BA H 0.2021 0.4378 0.2018 0.062 Uiso 1 1 calc R . .
H7BA H 0.2297 0.4748 0.2117 0.062 Uiso 1 1 calc R . .
C103 C 0.3229(4) 0.0990(4) 0.5158(4) 0.054(4) Uani 1 1 d . . .
H8BA H 0.2971 0.0876 0.5203 0.064 Uiso 1 1 calc R . .
H9BA H 0.3298 0.1157 0.5386 0.064 Uiso 1 1 calc R . .
C76 C 0.3016(4) 0.4237(4) 0.4917(4) 0.052(4) Uani 1 1 d . . .
H0CA H 0.2893 0.4113 0.5146 0.062 Uiso 1 1 calc R . .
H1CA H 0.2856 0.4466 0.4832 0.062 Uiso 1 1 calc R . .
C94 C 0.5206(4) 0.2587(4) 0.5358(5) 0.050(4) Uani 1 1 d . . .
H2CA H 0.5313 0.2356 0.5479 0.060 Uiso 1 1 calc R . .
C133 C 0.4632(4) 0.4823(4) 0.3271(5) 0.048(4) Uani 1 1 d . . .
H3CA H 0.4559 0.4575 0.3155 0.057 Uiso 1 1 calc R . .
C134 C 0.4960(4) 0.5393(5) 0.3238(5) 0.050(4) Uani 1 1 d . . .
H4CA H 0.5131 0.5564 0.3101 0.060 Uiso 1 1 calc R . .
C41 C 0.3968(4) 0.3121(5) -0.0069(4) 0.048(4) Uani 1 1 d . . .
H5CA H 0.4104 0.3038 -0.0294 0.058 Uiso 1 1 calc R . .
C63 C 0.3917(5) 0.5491(5) 0.2279(4) 0.052(4) Uani 1 1 d . . .
H6CA H 0.3812 0.5747 0.2333 0.063 Uiso 1 1 calc R . .
C90 C 0.3119(4) 0.3367(5) 0.3975(4) 0.048(4) Uani 1 1 d . . .
H7CA H 0.3347 0.3421 0.4117 0.057 Uiso 1 1 calc R . .
C58 C 0.3351(4) 0.5363(6) 0.1866(3) 0.036(3) Uani 1 1 d . . .
C129 C 0.4808(5) 0.1688(5) 0.0259(4) 0.045(4) Uani 1 1 d . . .
H8CA H 0.4905 0.1804 0.0493 0.054 Uiso 1 1 calc R . .
C93 C 0.4979(4) 0.2843(5) 0.5588(4) 0.061(4) Uani 1 1 d . . .
H9CA H 0.4921 0.2779 0.5850 0.073 Uiso 1 1 calc R . .
C62 C 0.4272(5) 0.5382(5) 0.2428(4) 0.053(4) Uani 1 1 d . . .
H0DA H 0.4402 0.5571 0.2587 0.063 Uiso 1 1 calc R . .
C27 C 0.4121(4) -0.0832(4) 0.1729(4) 0.048(4) Uani 1 1 d . . .
H1DA H 0.4097 -0.1044 0.1546 0.058 Uiso 1 1 calc R . .
C50 C 0.2704(4) 0.5190(4) 0.1657(4) 0.042(4) Uani 1 1 d . . .
H2DA H 0.2724 0.5439 0.1503 0.050 Uiso 1 1 calc R . .
H3DA H 0.2509 0.5232 0.1861 0.050 Uiso 1 1 calc R . .
C9 C 0.2841(3) -0.0396(4) 0.1338(4) 0.040(4) Uani 1 1 d . . .
H4DA H 0.2905 -0.0450 0.1062 0.048 Uiso 1 1 calc R . .
H5DA H 0.2695 -0.0627 0.1439 0.048 Uiso 1 1 calc R . .
C81 C 0.3425(4) 0.3785(4) 0.5490(4) 0.058(4) Uani 1 1 d . . .
H6DA H 0.3635 0.3597 0.5552 0.069 Uiso 1 1 calc R . .
H7DA H 0.3260 0.3656 0.5291 0.069 Uiso 1 1 calc R . .
C89 C 0.3109(4) 0.3067(4) 0.3710(4) 0.044(4) Uani 1 1 d . . .
H8DA H 0.3333 0.2909 0.3680 0.053 Uiso 1 1 calc R . .
C105 C 0.4482(4) 0.0360(4) 0.5551(5) 0.058(4) Uani 1 1 d . . .
H9DA H 0.4604 0.0093 0.5572 0.070 Uiso 1 1 calc R . .
H0EA H 0.4425 0.0459 0.5817 0.070 Uiso 1 1 calc R . .
C78 C 0.4196(4) 0.4044(4) 0.5708(4) 0.050(4) Uani 1 1 d . . .
H1EA H 0.4387 0.4217 0.5839 0.060 Uiso 1 1 calc R . .
H2EA H 0.4025 0.3931 0.5909 0.060 Uiso 1 1 calc R . .
C97 C 0.2623(5) 0.2183(4) 0.3957(5) 0.055(4) Uani 1 1 d . . .
H3EA H 0.2418 0.2367 0.3925 0.066 Uiso 1 1 calc R . .
N15 N 0.3906(5) -0.0273(4) 0.4210(4) 0.085(5) Uani 1 1 d . . .
H4EA H 0.3998 -0.0037 0.4144 0.103 Uiso 1 1 calc R . .
C112 C 0.3938(4) 0.1008(4) 0.5611(4) 0.056(4) Uani 1 1 d . . .
H5EA H 0.3706 0.1056 0.5768 0.067 Uiso 1 1 calc R . .
H6EA H 0.4147 0.0933 0.5792 0.067 Uiso 1 1 calc R . .
C38 C 0.3602(4) 0.3365(5) 0.0551(4) 0.056(4) Uani 1 1 d . . .
H7EA H 0.3472 0.3446 0.0780 0.067 Uiso 1 1 calc R . .
C65 C 0.2134(5) 0.3256(5) 0.2234(4) 0.068(5) Uani 1 1 d . . .
C28 C 0.4464(4) -0.0761(6) 0.1922(5) 0.063(4) Uani 1 1 d . . .
H8EA H 0.4676 -0.0928 0.1864 0.076 Uiso 1 1 calc R . .
C116 C 0.4307(4) -0.0325(4) 0.5052(4) 0.058(4) Uani 1 1 d . . .
H9EA H 0.4573 -0.0227 0.5082 0.069 Uiso 1 1 calc R . .
H0FA H 0.4287 -0.0459 0.4796 0.069 Uiso 1 1 calc R . .
C100 C 0.3188(4) 0.1679(4) 0.4065(6) 0.064(5) Uani 1 1 d . . .
H1FA H 0.3399 0.1503 0.4097 0.077 Uiso 1 1 calc R . .
C69 C 0.2515(5) 0.3352(5) 0.2342(4) 0.059(4) Uani 1 1 d . . .
H2FA H 0.2637 0.3585 0.2244 0.071 Uiso 1 1 calc R . .
C68 C 0.2697(4) 0.3104(6) 0.2586(4) 0.062(4) Uani 1 1 d . . .
H3FA H 0.2952 0.3172 0.2659 0.075 Uiso 1 1 calc R . .
C21 C 0.2799(5) 0.1377(5) 0.2521(4) 0.053(4) Uani 1 1 d . . .
H4FA H 0.2966 0.1249 0.2342 0.064 Uiso 1 1 calc R . .
C37 C 0.3812(4) 0.3030(5) 0.0556(5) 0.056(4) Uani 1 1 d . . .
H5FA H 0.3825 0.2881 0.0792 0.067 Uiso 1 1 calc R . .
C67 C 0.2191(5) 0.2679(4) 0.2623(5) 0.060(4) Uani 1 1 d . . .
H6FA H 0.2079 0.2440 0.2718 0.072 Uiso 1 1 calc R . .
C118 C 0.3997(5) -0.0589(6) 0.4007(5) 0.063(5) Uiso 1 1 d . . .
C52 C 0.3079(4) 0.5059(4) 0.0910(4) 0.056(4) Uani 1 1 d . . .
H7FA H 0.3080 0.5301 0.1076 0.068 Uiso 1 1 calc R . .
H8FA H 0.3035 0.5145 0.0637 0.068 Uiso 1 1 calc R . .
C127 C 0.4853(6) 0.1202(5) -0.0247(6) 0.067(5) Uani 1 1 d . . .
C125 C 0.4359(5) 0.1655(5) -0.0227(5) 0.059(4) Uani 1 1 d . . .
H9FA H 0.4130 0.1754 -0.0343 0.071 Uiso 1 1 calc R . .
C57 C 0.1763(4) 0.4929(6) 0.1909(4) 0.080(6) Uani 1 1 d . . .
H0GA H 0.1566 0.4818 0.1735 0.121 Uiso 1 1 calc GR . .
H1GA H 0.1845 0.5190 0.1811 0.121 Uiso 1 1 calc GR . .
H2GA H 0.1656 0.4961 0.2171 0.121 Uiso 1 1 calc GR . .
C98 C 0.2636(5) 0.1957(5) 0.4283(4) 0.052(4) Uani 1 1 d . . .
H3GA H 0.2438 0.1985 0.4469 0.062 Uiso 1 1 calc R . .
C49 C 0.1887(4) 0.3992(5) 0.1436(4) 0.059(4) Uani 1 1 d . . .
H4GA H 0.1684 0.4132 0.1583 0.071 Uiso 1 1 calc R . .
H5GA H 0.1764 0.3850 0.1214 0.071 Uiso 1 1 calc R . .
C22 C 0.2887(4) 0.1740(5) 0.2671(5) 0.061(4) Uani 1 1 d . . .
H6GA H 0.3114 0.1866 0.2584 0.073 Uiso 1 1 calc R . .
C53 C 0.3472(4) 0.4851(4) 0.0941(4) 0.063(5) Uani 1 1 d . . .
H7GA H 0.3499 0.4659 0.0726 0.095 Uiso 1 1 calc GR . .
H8GA H 0.3491 0.4710 0.1190 0.095 Uiso 1 1 calc GR . .
H9GA H 0.3675 0.5052 0.0924 0.095 Uiso 1 1 calc GR . .
C80 C 0.4549(4) 0.5051(4) 0.5698(4) 0.054(4) Uani 1 1 d . . .
H0HA H 0.4382 0.5277 0.5631 0.082 Uiso 1 1 calc GR . .
H1HA H 0.4811 0.5147 0.5740 0.082 Uiso 1 1 calc GR . .
H2HA H 0.4457 0.4923 0.5937 0.082 Uiso 1 1 calc GR . .
C128 C 0.5000(4) 0.1374(6) 0.0098(6) 0.063(4) Uani 1 1 d . . .
H3HA H 0.5228 0.1274 0.0215 0.075 Uiso 1 1 calc R . .
C119 C 0.4241(5) -0.0555(6) 0.3653(5) 0.067(5) Uani 1 1 d . . .
C126 C 0.4536(7) 0.1344(6) -0.0392(5) 0.075(5) Uani 1 1 d . . .
H4HA H 0.4429 0.1224 -0.0619 0.090 Uiso 1 1 calc R . .
C30 C 0.3871(5) -0.0284(5) 0.2075(5) 0.071(5) Uani 1 1 d . . .
H5HA H 0.3668 -0.0105 0.2134 0.085 Uiso 1 1 calc R . .
C64 C 0.1913(5) 0.3520(5) 0.1964(5) 0.071(5) Uiso 1 1 d . . .
C117 C 0.4227(4) -0.0624(4) 0.5366(4) 0.060(4) Uani 1 1 d . . .
H6HA H 0.3983 -0.0758 0.5312 0.090 Uiso 1 1 calc GR . .
H7HA H 0.4213 -0.0486 0.5618 0.090 Uiso 1 1 calc GR . .
H8HA H 0.4433 -0.0822 0.5375 0.090 Uiso 1 1 calc GR . .
C114 C 0.3080(5) 0.0328(5) 0.4622(5) 0.081(5) Uani 1 1 d . . .
H9HA H 0.2889 0.0510 0.4740 0.097 Uiso 1 1 calc R . .
H0IA H 0.2977 0.0053 0.4636 0.097 Uiso 1 1 calc R . .
C82 C 0.3184(5) 0.3852(4) 0.5864(4) 0.075(5) Uani 1 1 d . . .
H1IA H 0.2968 0.4028 0.5805 0.112 Uiso 1 1 calc GR . .
H2IA H 0.3345 0.3975 0.6066 0.112 Uiso 1 1 calc GR . .
H3IA H 0.3088 0.3594 0.5958 0.112 Uiso 1 1 calc GR . .
C66 C 0.1976(5) 0.2909(5) 0.2380(5) 0.076(5) Uani 1 1 d . . .
H4IA H 0.1722 0.2833 0.2312 0.091 Uiso 1 1 calc R . .
C113 C 0.4044(4) 0.1390(4) 0.5410(5) 0.070(5) Uani 1 1 d . . .
H5IA H 0.4249 0.1337 0.5223 0.104 Uiso 1 1 calc GR . .
H6IA H 0.4132 0.1585 0.5604 0.104 Uiso 1 1 calc GR . .
H7IA H 0.3820 0.1496 0.5272 0.104 Uiso 1 1 calc GR . .
C120 C 0.4208(5) -0.0816(5) 0.3340(6) 0.067(5) Uani 1 1 d . . .
H8IA H 0.4031 -0.1031 0.3354 0.080 Uiso 1 1 calc R . .
C15 C 0.1467(4) 0.0886(5) 0.1203(4) 0.071(5) Uani 1 1 d . . .
H9IA H 0.1528 0.0836 0.0928 0.106 Uiso 1 1 calc GR . .
H0JA H 0.1291 0.1113 0.1221 0.106 Uiso 1 1 calc GR . .
H1JA H 0.1347 0.0647 0.1314 0.106 Uiso 1 1 calc GR . .
C121 C 0.4420(6) -0.0770(6) 0.3016(6) 0.082(5) Uani 1 1 d . . .
H2JA H 0.4375 -0.0938 0.2798 0.098 Uiso 1 1 calc R . .
C123 C 0.4516(6) -0.0272(6) 0.3629(5) 0.076(5) Uani 1 1 d . . .
H3JA H 0.4559 -0.0094 0.3841 0.091 Uiso 1 1 calc R . .
C122 C 0.4731(5) -0.0242(5) 0.3302(7) 0.072(5) Uani 1 1 d . . .
H4JA H 0.4916 -0.0034 0.3286 0.086 Uiso 1 1 calc R . .
C104 C 0.3648(5) -0.0307(5) 0.4549(4) 0.077(5) Uani 1 1 d . . .
H5JA H 0.3700 -0.0562 0.4687 0.092 Uiso 1 1 calc R . .
H6JA H 0.3379 -0.0310 0.4458 0.092 Uiso 1 1 calc R . .
C29 C 0.4224(6) -0.0243(6) 0.2255(5) 0.086(6) Uani 1 1 d . . .
H7JA H 0.4257 -0.0036 0.2441 0.103 Uiso 1 1 calc R . .
C115 C 0.3130(6) 0.0441(6) 0.4195(5) 0.111(7) Uani 1 1 d . . .
H8JA H 0.2880 0.0439 0.4063 0.167 Uiso 1 1 calc GR . .
H9JA H 0.3300 0.0248 0.4069 0.167 Uiso 1 1 calc GR . .
H0KA H 0.3241 0.0710 0.4177 0.167 Uiso 1 1 calc GR . .
C13 C 0.3263(4) 0.0268(4) 0.0771(4) 0.050(4) Uiso 1 1 d . . .
H1KA H 0.3406 0.0213 0.0532 0.076 Uiso 1 1 calc GR . .
H2KA H 0.3358 0.0095 0.0981 0.076 Uiso 1 1 calc GR . .
H3KA H 0.3298 0.0549 0.0846 0.076 Uiso 1 1 calc GR . .
Br6 Br 0.5000 0.03871(10) 0.2500 0.1346(14) Uani 1 2 d S T P
C24 C 0.2234(4) 0.1373(4) 0.2897(4) 0.043(4) Uani 1 1 d . . .
H4KA H 0.2002 0.1254 0.2981 0.051 Uiso 1 1 calc R . .
Br4 Br 0.5000 0.62071(8) 0.2500 0.0812(8) Uani 1 2 d S T P
Br8 Br 0.39648(5) 0.34603(5) 0.46220(5) 0.0833(6) Uani 1 1 d . . .
Br7 Br 0.46527(13) 0.05076(12) 0.43654(13) 0.2217(18) Uani 1 1 d . . .
C101 C 0.3167(5) 0.1908(5) 0.3733(4) 0.055(4) Uani 1 1 d . . .
H5KA H 0.3358 0.1884 0.3539 0.066 Uiso 1 1 calc R . .
C17 C 0.2059(4) -0.0613(4) 0.1917(4) 0.056(4) Uani 1 1 d . . .
H6KA H 0.2071 -0.0692 0.1642 0.083 Uiso 1 1 calc GR . .
H7KA H 0.1807 -0.0498 0.1972 0.083 Uiso 1 1 calc GR . .
H8KA H 0.2101 -0.0849 0.2083 0.083 Uiso 1 1 calc GR . .
C54 C 0.2216(5) 0.3856(5) 0.0662(5) 0.074(5) Uiso 1 1 d . . .
H9KA H 0.2439 0.3789 0.0498 0.089 Uiso 1 1 calc R . .
H0LA H 0.2173 0.3626 0.0839 0.089 Uiso 1 1 calc R . .
C36 C 0.3106(5) 0.1963(5) 0.0239(5) 0.070(5) Uani 1 1 d . . .
H1LA H 0.2883 0.2049 0.0103 0.085 Uiso 1 1 calc R . .
C35 C 0.3464(6) 0.2172(5) 0.0193(5) 0.079(5) Uani 1 1 d . . .
H2LA H 0.3476 0.2388 0.0013 0.095 Uiso 1 1 calc R . .
O9 O 0.4968(4) 0.0923(4) 0.5880(4) 0.126(5) Uani 1 1 d . . .
C124 C 0.4942(6) 0.0897(7) 0.5498(7) 0.099(6) Uiso 1 1 d . . .
C55 C 0.1881(7) 0.3890(7) 0.0406(7) 0.148(9) Uiso 1 1 d . . .
H3LA H 0.1909 0.4124 0.0237 0.222 Uiso 1 1 calc GR . .
H4LA H 0.1650 0.3918 0.0564 0.222 Uiso 1 1 calc GR . .
H5LA H 0.1860 0.3648 0.0245 0.222 Uiso 1 1 calc GR . .
Br3 Br 0.5000 -0.1424(3) 0.2500 0.269(3) Uani 1 2 d S T P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0484(9) 0.0503(9) 0.0481(9) 0.0029(7) 0.0005(7) -0.0025(7)
Br5 0.0400(12) 0.0453(13) 0.0821(16) 0.000 0.0068(11) 0.000
Br2 0.0571(10) 0.0565(10) 0.0666(11) -0.0071(8) 0.0049(8) -0.0190(8)
Cu2 0.0558(11) 0.0364(10) 0.0330(10) 0.0004(8) -0.0118(8) -0.0100(8)
Cu4 0.0356(10) 0.0273(10) 0.0607(11) 0.0081(8) 0.0011(8) -0.0069(8)
Cu1 0.0331(14) 0.0547(16) 0.0414(15) 0.000 0.0123(11) 0.000
Cu3 0.0435(18) 0.183(4) 0.065(2) 0.000 -0.0368(16) 0.000
O4 0.045(6) 0.036(6) 0.024(5) 0.012(5) 0.002(4) 0.000(4)
O12 0.039(6) 0.052(6) 0.037(6) 0.014(5) 0.002(5) 0.022(5)
O3 0.049(6) 0.042(6) 0.041(6) 0.007(5) -0.010(5) -0.007(6)
O5 0.070(7) 0.034(6) 0.047(6) 0.008(5) 0.004(5) 0.012(5)
O2 0.035(6) 0.064(8) 0.074(7) -0.012(6) -0.011(5) 0.007(5)
O11 0.064(7) 0.061(8) 0.049(6) -0.003(6) 0.024(5) -0.009(6)
N9 0.033(7) 0.035(7) 0.024(6) 0.009(6) -0.001(5) -0.015(6)
O1 0.051(6) 0.072(7) 0.039(6) 0.025(5) -0.026(5) -0.030(5)
N10 0.033(8) 0.038(8) 0.031(6) -0.001(6) 0.011(6) -0.001(6)
N4 0.063(8) 0.029(7) 0.031(7) 0.012(5) 0.003(7) 0.022(6)
O10 0.059(6) 0.063(7) 0.057(7) -0.003(5) -0.002(5) 0.020(5)
O8 0.042(6) 0.052(7) 0.080(7) 0.031(5) 0.036(6) 0.023(5)
N20 0.032(7) 0.044(7) 0.025(6) -0.002(5) -0.016(6) -0.011(7)
N6 0.031(7) 0.033(7) 0.045(8) 0.006(8) 0.014(7) -0.003(5)
O7 0.044(6) 0.078(8) 0.093(8) -0.035(7) -0.014(6) 0.019(6)
N22 0.036(7) 0.038(7) 0.033(8) 0.000(7) 0.012(6) -0.001(6)
N21 0.029(7) 0.030(7) 0.051(7) -0.015(6) 0.002(7) 0.009(5)
N18 0.056(8) 0.023(7) 0.034(8) -0.004(6) -0.019(8) 0.002(7)
N24 0.040(7) 0.034(8) 0.032(9) 0.000(6) 0.001(6) 0.006(6)
N3 0.039(8) 0.035(7) 0.035(7) 0.003(5) -0.001(6) 0.013(7)
N19 0.035(8) 0.030(7) 0.064(10) 0.013(7) 0.008(7) -0.009(7)
N2 0.041(7) 0.041(9) 0.046(7) -0.016(6) 0.008(6) -0.012(8)
C4 0.018(7) 0.030(8) 0.011(8) -0.003(7) 0.006(6) -0.002(7)
N16 0.035(8) 0.064(8) 0.051(8) 0.027(7) 0.017(6) 0.012(7)
N7 0.025(8) 0.040(8) 0.055(8) 0.020(7) -0.010(6) -0.006(6)
C73 0.058(12) 0.025(9) 0.013(8) 0.001(7) 0.007(8) 0.025(9)
N11 0.038(8) 0.060(9) 0.052(8) -0.020(6) -0.025(6) 0.008(7)
N12 0.049(8) 0.034(7) 0.037(7) 0.004(6) 0.006(6) -0.010(7)
C74 0.037(10) 0.049(10) 0.010(7) -0.010(8) 0.003(7) 0.022(9)
C39 0.031(8) 0.032(9) 0.025(9) 0.000(9) 0.002(7) 0.004(7)
N1 0.043(8) 0.037(8) 0.035(7) -0.010(7) 0.004(6) -0.007(6)
C5 0.027(8) 0.025(8) 0.026(8) 0.002(7) -0.006(7) -0.023(6)
C3 0.017(7) 0.038(9) 0.016(8) -0.009(8) 0.009(6) -0.020(7)
N8 0.061(10) 0.049(9) 0.041(7) 0.006(7) -0.013(7) -0.026(7)
C75 0.042(10) 0.022(8) 0.027(8) -0.009(7) 0.013(8) -0.006(8)
C86 0.036(10) 0.031(9) 0.034(9) 0.011(8) 0.005(8) 0.003(9)
C70 0.027(9) 0.025(8) 0.023(8) -0.003(7) 0.010(7) 0.000(8)
C20 0.054(10) 0.051(11) 0.009(8) -0.005(8) 0.003(7) -0.006(10)
N23 0.082(9) 0.041(7) 0.033(7) -0.012(6) 0.000(6) 0.041(7)
N5 0.055(8) 0.085(9) 0.037(7) 0.039(7) -0.015(6) -0.004(7)
C85 0.025(10) 0.041(10) 0.038(10) 0.014(9) 0.003(9) -0.002(9)
C42 0.031(9) 0.027(10) 0.031(10) -0.018(9) -0.002(8) -0.005(8)
C2 0.027(8) 0.026(8) 0.016(8) -0.003(7) -0.004(7) -0.003(7)
C72 0.038(10) 0.025(9) 0.040(9) -0.024(8) 0.011(8) 0.007(8)
C131 0.024(9) 0.039(11) 0.058(12) 0.008(10) -0.003(9) -0.004(8)
C1 0.011(7) 0.028(8) 0.049(10) -0.019(7) -0.016(7) 0.001(6)
C18 0.046(9) 0.035(9) 0.035(9) -0.009(7) -0.005(8) -0.012(7)
C71 0.019(9) 0.039(10) 0.030(8) -0.024(8) -0.007(7) 0.015(8)
C99 0.035(9) 0.030(9) 0.029(9) 0.018(8) 0.003(9) 0.004(8)
C107 0.038(10) 0.035(10) 0.035(9) 0.012(8) 0.006(8) 0.004(8)
C19 0.040(11) 0.039(11) 0.015(8) 0.008(7) -0.001(7) -0.007(9)
C106 0.047(11) 0.041(10) 0.025(8) 0.004(8) 0.005(8) -0.009(9)
C47 0.030(9) 0.034(9) 0.035(11) 0.002(8) -0.009(8) 0.006(8)
O6 0.079(9) 0.109(9) 0.092(9) 0.045(7) -0.007(7) 0.000(7)
C88 0.027(10) 0.033(9) 0.063(11) 0.017(9) -0.016(8) -0.001(8)
C87 0.043(11) 0.032(10) 0.047(9) 0.006(8) -0.016(9) 0.001(7)
C8 0.028(8) 0.060(9) 0.023(8) 0.002(7) 0.001(6) -0.022(8)
C40 0.068(10) 0.030(10) 0.029(10) 0.007(8) -0.002(9) 0.020(8)
N17 0.034(8) 0.030(8) 0.228(18) 0.031(10) -0.060(10) -0.003(7)
C33 0.043(10) 0.040(9) 0.032(8) 0.003(7) -0.001(8) -0.002(9)
C25 0.038(11) 0.049(11) 0.037(9) -0.015(8) -0.010(8) 0.004(10)
C59 0.050(11) 0.036(11) 0.034(9) -0.015(8) 0.017(8) -0.029(11)
C48 0.049(10) 0.043(10) 0.008(8) 0.001(8) 0.010(8) 0.028(8)
C26 0.047(12) 0.060(11) 0.032(9) 0.004(9) -0.015(8) 0.011(10)
C108 0.029(10) 0.042(10) 0.045(10) 0.020(9) -0.005(8) 0.001(9)
C130 0.031(9) 0.052(12) 0.038(11) -0.007(11) 0.014(8) 0.005(8)
C32 0.049(12) 0.037(10) 0.038(9) 0.011(8) 0.008(8) -0.017(9)
C111 0.020(9) 0.039(11) 0.056(10) 0.032(9) 0.016(8) 0.014(8)
C132 0.050(10) 0.043(12) 0.042(11) 0.015(9) 0.034(9) -0.001(8)
C31 0.052(12) 0.025(9) 0.035(10) 0.003(8) 0.017(9) -0.016(8)
N13 0.032(9) 0.133(13) 0.063(10) -0.035(10) -0.032(7) 0.018(9)
C46 0.041(10) 0.054(10) 0.029(10) -0.002(9) -0.015(9) 0.012(9)
C43 0.045(9) 0.044(9) 0.012(9) 0.014(8) 0.006(8) 0.024(8)
C109 0.048(11) 0.055(12) 0.029(9) 0.014(9) 0.016(9) -0.024(10)
C110 0.048(11) 0.020(10) 0.058(10) 0.007(9) 0.029(9) -0.002(9)
C45 0.033(9) 0.081(13) 0.028(10) 0.037(10) 0.009(8) 0.015(9)
N14 0.054(11) 0.126(13) 0.056(11) -0.014(11) -0.024(8) 0.020(10)
C84 0.044(8) 0.035(8) 0.031(8) 0.004(7) -0.001(6) 0.004(6)
C60 0.054(12) 0.031(11) 0.052(10) -0.001(8) 0.002(8) 0.003(8)
C16 0.041(9) 0.044(9) 0.047(9) -0.001(8) -0.003(7) -0.005(8)
C102 0.035(11) 0.022(8) 0.070(13) 0.000(9) -0.003(10) 0.009(8)
C12 0.026(8) 0.064(10) 0.043(9) -0.023(7) 0.011(7) -0.010(7)
C96 0.049(9) 0.038(9) 0.035(11) 0.005(8) -0.006(7) 0.019(8)
C44 0.033(9) 0.058(10) 0.026(10) 0.022(8) -0.003(8) 0.001(8)
C95 0.043(9) 0.031(9) 0.039(9) 0.011(9) 0.000(8) 0.003(8)
C51 0.051(9) 0.055(10) 0.022(9) 0.002(7) -0.003(7) 0.011(8)
C135 0.039(9) 0.049(10) 0.056(12) -0.004(9) 0.010(8) -0.005(9)
C92 0.043(9) 0.037(10) 0.050(12) -0.003(8) -0.005(8) 0.020(7)
C14 0.042(9) 0.045(9) 0.026(8) -0.004(6) 0.006(7) -0.004(8)
C77 0.048(9) 0.045(10) 0.027(9) -0.004(7) 0.006(7) -0.006(8)
C61 0.054(12) 0.040(10) 0.054(10) 0.003(9) 0.004(9) 0.015(10)
C34 0.033(11) 0.044(10) 0.057(10) 0.018(9) -0.006(7) -0.015(8)
C83 0.049(9) 0.033(8) 0.028(8) -0.003(7) -0.006(7) 0.012(7)
C79 0.016(9) 0.083(11) 0.043(9) -0.001(9) 0.000(7) 0.009(7)
C23 0.075(12) 0.056(12) 0.025(8) -0.001(9) 0.011(8) 0.006(10)
C56 0.047(10) 0.086(11) 0.021(9) -0.010(7) 0.004(7) 0.019(8)
C103 0.052(10) 0.053(10) 0.056(10) 0.032(9) 0.022(8) 0.019(8)
C76 0.048(11) 0.040(9) 0.067(10) -0.025(9) 0.003(8) 0.005(8)
C94 0.069(11) 0.042(10) 0.038(11) -0.001(9) 0.002(8) 0.024(8)
C133 0.037(9) 0.042(10) 0.064(13) 0.008(10) 0.015(9) -0.012(8)
C134 0.044(9) 0.055(12) 0.052(12) 0.004(9) 0.021(9) 0.003(9)
C41 0.069(11) 0.043(11) 0.033(11) 0.005(9) 0.008(8) -0.004(10)
C63 0.030(10) 0.065(12) 0.063(11) 0.025(10) 0.022(8) 0.017(10)
C90 0.034(11) 0.052(10) 0.057(11) -0.010(9) -0.022(8) 0.013(9)
C58 0.033(11) 0.064(13) 0.010(7) -0.006(8) -0.001(7) 0.011(11)
C129 0.038(11) 0.042(10) 0.055(10) -0.005(9) 0.020(9) -0.001(8)
C93 0.080(11) 0.049(11) 0.054(10) 0.010(10) 0.016(10) 0.011(9)
C62 0.069(14) 0.030(11) 0.060(10) -0.015(8) 0.028(10) -0.021(9)
C27 0.032(10) 0.062(10) 0.050(10) 0.004(8) -0.006(9) 0.014(10)
C50 0.039(10) 0.057(10) 0.029(8) 0.010(8) 0.005(7) 0.020(8)
C9 0.027(8) 0.050(10) 0.042(9) -0.009(7) -0.008(7) -0.008(8)
C81 0.089(12) 0.033(9) 0.052(10) -0.006(8) 0.026(9) -0.019(8)
C89 0.034(10) 0.051(10) 0.046(9) -0.025(9) -0.007(9) 0.020(7)
C105 0.037(10) 0.039(10) 0.098(12) 0.021(8) -0.016(9) 0.005(8)
C78 0.081(11) 0.042(9) 0.027(8) -0.008(8) 0.000(8) 0.008(9)
C97 0.079(12) 0.060(11) 0.027(10) 0.001(9) 0.018(10) 0.034(9)
N15 0.171(15) 0.032(8) 0.053(9) -0.002(7) 0.007(10) 0.005(8)
C112 0.062(10) 0.064(11) 0.042(9) 0.000(10) 0.006(8) 0.006(8)
C38 0.059(11) 0.081(12) 0.028(10) 0.017(10) 0.019(7) 0.025(10)
C65 0.089(15) 0.074(14) 0.042(10) 0.029(9) -0.014(10) 0.010(11)
C28 0.032(12) 0.104(15) 0.054(11) 0.000(11) -0.004(9) 0.006(9)
C116 0.056(10) 0.040(10) 0.078(11) 0.028(9) 0.034(8) 0.016(9)
C100 0.049(11) 0.054(11) 0.088(13) 0.033(11) 0.010(11) 0.021(8)
C69 0.055(12) 0.072(11) 0.051(10) 0.027(10) -0.019(9) -0.001(10)
C68 0.052(10) 0.084(13) 0.050(10) 0.012(10) -0.024(9) -0.027(11)
C21 0.079(13) 0.038(10) 0.043(9) -0.015(8) 0.015(9) -0.031(9)
C37 0.043(9) 0.064(12) 0.062(13) 0.038(9) 0.012(9) 0.027(9)
C67 0.070(13) 0.051(10) 0.058(11) 0.029(9) -0.020(9) -0.026(10)
C52 0.069(12) 0.056(10) 0.045(9) 0.007(8) 0.024(8) 0.012(10)
C127 0.037(11) 0.049(11) 0.115(17) -0.023(12) 0.028(11) -0.002(10)
C125 0.075(12) 0.038(11) 0.065(12) 0.006(9) -0.010(11) -0.027(11)
C57 0.026(9) 0.169(18) 0.046(10) -0.018(10) 0.019(7) 0.023(10)
C98 0.067(12) 0.057(10) 0.031(11) 0.011(9) 0.013(8) 0.028(10)
C49 0.056(10) 0.089(12) 0.031(9) 0.009(9) -0.014(8) -0.004(10)
C22 0.060(11) 0.064(13) 0.059(11) -0.010(10) 0.009(10) -0.023(10)
C53 0.064(12) 0.062(10) 0.064(11) 0.002(8) 0.023(8) -0.035(9)
C80 0.043(9) 0.067(10) 0.053(10) -0.014(9) -0.015(7) -0.014(8)
C128 0.035(10) 0.067(13) 0.086(14) 0.008(11) 0.003(10) -0.017(11)
C119 0.055(12) 0.056(11) 0.089(16) -0.004(12) -0.035(10) 0.022(10)
C126 0.085(17) 0.039(12) 0.101(14) -0.029(12) 0.037(14) -0.031(11)
C30 0.048(13) 0.107(14) 0.058(11) -0.041(11) -0.022(9) 0.022(10)
C117 0.044(9) 0.045(10) 0.092(12) 0.009(9) 0.014(8) 0.016(7)
C114 0.085(14) 0.073(12) 0.083(14) 0.027(10) -0.043(11) -0.025(10)
C82 0.111(14) 0.047(10) 0.066(11) -0.014(8) 0.033(10) -0.019(9)
C66 0.108(14) 0.060(12) 0.059(11) 0.040(10) -0.037(11) -0.023(12)
C113 0.072(11) 0.062(12) 0.074(11) 0.002(10) -0.005(9) 0.007(9)
C120 0.057(12) 0.070(12) 0.073(13) -0.036(12) -0.024(12) 0.018(9)
C15 0.055(11) 0.085(12) 0.072(11) 0.017(9) 0.009(9) 0.020(9)
C121 0.060(13) 0.115(17) 0.071(16) -0.026(12) -0.027(12) 0.004(13)
C123 0.083(14) 0.107(17) 0.037(13) -0.005(10) -0.027(11) 0.020(14)
C122 0.061(12) 0.093(14) 0.061(13) -0.013(13) -0.031(12) 0.007(10)
C104 0.135(16) 0.062(12) 0.034(10) -0.005(9) 0.013(11) -0.014(11)
C29 0.049(13) 0.133(17) 0.075(13) -0.053(12) -0.022(11) 0.018(13)
C115 0.133(18) 0.095(14) 0.105(17) 0.017(12) -0.085(14) -0.042(13)
Br6 0.208(4) 0.108(2) 0.086(2) 0.000 -0.082(2) 0.000
C24 0.065(10) 0.026(9) 0.038(9) -0.006(8) 0.005(9) -0.030(8)
Br4 0.0755(17) 0.0823(18) 0.0859(18) 0.000 0.0144(14) 0.000
Br8 0.0662(12) 0.0897(13) 0.0937(13) -0.0392(11) -0.0258(10) 0.0261(10)
Br7 0.255(4) 0.183(3) 0.228(4) -0.009(3) 0.063(3) -0.015(3)
C101 0.068(12) 0.047(10) 0.050(11) 0.028(9) 0.002(8) 0.012(10)
C17 0.053(10) 0.042(9) 0.072(11) 0.029(8) -0.013(8) -0.009(8)
C36 0.058(12) 0.056(11) 0.097(13) 0.027(11) -0.030(9) -0.026(10)
C35 0.072(14) 0.061(12) 0.104(14) 0.046(10) -0.014(12) -0.029(12)
O9 0.140(12) 0.124(11) 0.113(12) 0.038(9) -0.017(9) -0.017(9)
Br3 0.216(6) 0.418(11) 0.173(5) 0.000 -0.002(4) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N20 Cu2 Br2 96.8(3) . .
N20 Cu2 N18 87.9(4) . .
N18 Cu2 Br2 100.3(4) . .
N12 Cu2 Br2 99.2(4) . .
N12 Cu2 N20 163.7(5) . .
N12 Cu2 N18 86.3(4) . .
N12 Cu2 N8 91.3(4) . .
N8 Cu2 Br2 100.6(4) . .
N8 Cu2 N20 88.7(5) . .
N8 Cu2 N18 159.1(6) . .
N6 Cu4 Br1 99.0(4) . .
N6 Cu4 N24 86.8(4) . 2_655
N6 Cu4 N19 161.0(6) . .
N6 Cu4 N7 90.5(5) . .
N24 Cu4 Br1 97.6(3) 2_655 .
N19 Cu4 Br1 99.9(4) . .
N19 Cu4 N24 88.8(4) . 2_655
N19 Cu4 N7 88.9(5) . .
N7 Cu4 Br1 97.8(4) . .
N7 Cu4 N24 164.6(5) . 2_655
N2 Cu1 Br5 98.0(4) 2_655 .
N2 Cu1 Br5 98.0(4) . .
N2 Cu1 N2 163.9(8) . 2_655
N2 Cu1 N1 89.7(4) 2_655 .
N2 Cu1 N1 87.3(4) . .
N2 Cu1 N1 89.7(4) . 2_655
N2 Cu1 N1 87.3(4) 2_655 2_655
N1 Cu1 Br5 100.7(4) . .
N1 Cu1 Br5 100.7(4) 2_655 .
N1 Cu1 N1 158.6(8) 2_655 .
N13 Cu3 N13 174.9(10) . 2_655
N13 Cu3 N14 90.2(6) 2_655 2_655
N13 Cu3 N14 89.5(6) . 2_655
N13 Cu3 N14 90.2(6) . .
N13 Cu3 N14 89.5(6) 2_655 .
N13 Cu3 Br6 92.6(5) . .
N13 Cu3 Br6 92.6(5) 2_655 .
N14 Cu3 N14 171.7(11) 2_655 .
N14 Cu3 Br6 94.2(6) 2_655 .
N14 Cu3 Br6 94.2(6) . .
C8 N9 H 121.3 . .
C31 N9 H 121.3 . .
C31 N9 C8 117.4(10) . .
C18 N10 HA 119.1 . .
C19 N10 HA 119.1 . .
C19 N10 C18 121.9(11) . .
C42 N4 HB 119.5 . .
C42 N4 C51 121.0(10) . .
C51 N4 HB 119.5 . .
C88 N20 Cu2 122.9(10) . .
C89 N20 Cu2 119.0(10) . .
C89 N20 C88 117.2(11) . .
C41 N6 Cu4 124.1(11) . .
C37 N6 Cu4 120.9(10) . .
C37 N6 C41 114.8(11) . .
C130 N22 HC 119.3 . .
C130 N22 C77 121.4(11) . .
C77 N22 HC 119.3 . .
C85 N21 HD 119.5 . .
C85 N21 C76 120.9(11) . .
C76 N21 HD 119.5 . .
C97 N18 Cu2 120.4(11) . .
C97 N18 C101 118.4(12) . .
C101 N18 Cu2 120.9(11) . .
C95 N24 Cu4 119.3(10) . 2_655
C94 N24 Cu4 120.9(10) . 2_655
C94 N24 C95 117.4(11) . .
C58 N3 HE 119.1 . .
C58 N3 C50 121.9(11) . .
C50 N3 HE 119.1 . .
C129 N19 Cu4 122.5(11) . .
C129 N19 C125 117.3(12) . .
C125 N19 Cu4 119.3(12) . .
C61 N2 Cu1 122.6(11) . .
C61 N2 C62 115.8(12) . .
C62 N2 Cu1 120.9(11) . .
C5 C4 C3 118.8(10) . .
C5 C4 C14 120.7(11) . .
C3 C4 C14 120.5(10) . .
C102 N16 HF 119.0 . .
C102 N16 C103 121.9(11) . .
C103 N16 HF 119.0 . .
C34 N7 Cu4 122.0(10) . .
C35 N7 Cu4 120.0(11) . .
C35 N7 C34 117.5(11) . .
C74 C73 C72 121.6(11) . .
C74 C73 C78 117.9(14) . .
C72 C73 C78 120.4(14) . .
C25 N11 HG 120.3 . .
C25 N11 C9 119.5(11) . .
C9 N11 HG 120.3 . .
C23 N12 Cu2 121.1(10) . .
C22 N12 Cu2 124.4(11) . .
C22 N12 C23 114.5(11) . .
C73 C74 C75 119.0(12) . .
C73 C74 C79 122.3(13) . .
C75 C74 C79 118.7(13) . .
C40 C39 C42 116.7(13) . .
C40 C39 C38 115.4(12) . .
C38 C39 C42 127.7(14) . .
C133 N1 Cu1 122.1(11) . .
C134 N1 Cu1 120.1(11) . .
C134 N1 C133 117.6(11) . .
C4 C5 C6 121.6(10) . .
C4 C5 C8 119.0(11) . .
C6 C5 C8 119.4(11) . .
C4 C3 C2 121.0(10) . .
C4 C3 C18 119.5(11) . .
C2 C3 C18 119.4(11) . .
C68 N8 Cu2 121.3(11) . .
C67 N8 Cu2 122.9(10) . .
C67 N8 C68 114.9(12) . .
C74 C75 C77 119.8(13) . .
C70 C75 C74 120.4(11) . .
C70 C75 C77 119.6(12) . .
C87 C86 C85 117.5(14) . .
C90 C86 C85 125.6(14) . .
C90 C86 C87 116.9(12) . .
C75 C70 C71 119.0(11) . .
C75 C70 C83 122.3(12) . .
C71 C70 C83 118.8(12) . .
C5 C6 C12 120.8(11) . .
C1 C6 C5 119.0(11) . .
C1 C6 C12 120.2(11) . .
C21 C20 C19 117.8(13) . .
C24 C20 C19 123.1(13) . .
C24 C20 C21 119.1(12) . .
C91 N23 HH 117.8 . .
C91 N23 C78 124.4(11) . .
C78 N23 HH 117.8 . .
C64 N5 C49 123.6(13) . .
O12 C85 N21 123.7(13) . .
O12 C85 C86 119.6(13) . .
N21 C85 C86 116.7(13) . .
O4 C42 N4 120.8(12) . .
O4 C42 C39 122.7(12) . .
N4 C42 C39 116.3(13) . .
C3 C2 C16 121.7(11) . .
C1 C2 C3 118.6(10) . .
C1 C2 C16 119.7(11) . .
C73 C72 C81 120.0(14) . .
C71 C72 C73 118.3(11) . .
C71 C72 C81 121.6(14) . .
C132 C131 C130 123.5(15) . .
C132 C131 C135 116.1(13) . .
C135 C131 C130 120.3(15) . .
C6 C1 C2 121.0(10) . .
C6 C1 C9 121.5(12) . .
C2 C1 C9 117.4(11) . .
N10 C18 C3 113.6(9) . .
N10 C18 HI 108.8 . .
N10 C18 HJ 108.8 . .
C3 C18 HI 108.8 . .
C3 C18 HJ 108.8 . .
HI C18 HJ 107.7 . .
C70 C71 C76 122.2(13) . .
C72 C71 C70 121.5(11) . .
C72 C71 C76 116.2(13) . .
C100 C99 C102 126.4(15) . .
C98 C99 C102 119.3(14) . .
C98 C99 C100 114.3(12) . .
C106 C107 C103 119.8(14) . .
C108 C107 C106 121.1(12) . .
C108 C107 C103 119.0(13) . .
O3 C19 N10 124.2(12) . .
O3 C19 C20 120.6(13) . .
N10 C19 C20 115.3(14) . .
C107 C106 C112 119.0(13) . .
C111 C106 C107 119.3(12) . .
C111 C106 C112 121.7(13) . .
C48 C47 C50 121.4(13) . .
C46 C47 C48 120.8(12) . .
C46 C47 C50 117.8(13) . .
N20 C88 HK 118.4 . .
N20 C88 C87 123.2(12) . .
C87 C88 HK 118.4 . .
C86 C87 HL 120.7 . .
C88 C87 C86 118.6(12) . .
C88 C87 HL 120.7 . .
N9 C8 C5 110.7(9) . .
N9 C8 HM 109.5 . .
N9 C8 HN 109.5 . .
C5 C8 HM 109.5 . .
C5 C8 HN 109.5 . .
HM C8 HN 108.1 . .
C39 C40 HO 119.9 . .
C39 C40 C41 120.3(12) . .
C41 C40 HO 119.9 . .
C105 N17 HP 118.4 . .
C124 N17 HP 118.4 . .
C124 N17 C105 123.2(19) . .
C32 C33 HQ 119.8 . .
C34 C33 HQ 119.8 . .
C34 C33 C32 120.5(12) . .
O2 C25 N11 122.6(12) . .
O2 C25 C26 120.3(14) . .
N11 C25 C26 117.1(14) . .
C60 C59 C63 116.8(14) . .
C60 C59 C58 126.9(14) . .
C63 C59 C58 116.3(14) . .
C47 C48 C43 119.3(12) . .
C47 C48 C52 119.0(13) . .
C43 C48 C52 121.6(11) . .
C27 C26 C25 118.5(15) . .
C30 C26 C25 123.6(15) . .
C30 C26 C27 117.9(13) . .
C107 C108 C109 118.9(12) . .
C107 C108 C114 122.8(14) . .
C109 C108 C114 118.3(15) . .
O11 C130 N22 122.8(12) . .
O11 C130 C131 119.2(15) . .
N22 C130 C131 118.0(15) . .
C33 C32 C31 128.2(14) . .
C36 C32 C33 116.1(12) . .
C36 C32 C31 115.6(14) . .
C106 C111 C105 116.9(14) . .
C110 C111 C106 120.2(12) . .
C110 C111 C105 122.9(13) . .
C131 C132 HR 119.6 . .
C131 C132 C133 120.7(13) . .
C133 C132 HR 119.6 . .
N9 C31 C32 115.6(14) . .
O1 C31 N9 124.1(12) . .
O1 C31 C32 120.3(13) . .
C28 N13 Cu3 120.5(13) . .
C28 N13 C29 118.2(13) . .
C29 N13 Cu3 120.9(13) . .
C47 C46 C45 119.5(12) . .
C47 C46 C56 123.3(14) . .
C45 C46 C56 117.1(14) . .
C48 C43 C51 119.0(13) . .
C44 C43 C48 120.5(11) . .
C44 C43 C51 120.4(13) . .
C108 C109 C104 122.4(15) . .
C110 C109 C108 120.4(13) . .
C110 C109 C104 117.0(15) . .
C111 C110 C109 119.9(12) . .
C111 C110 C116 118.6(15) . .
C109 C110 C116 121.5(15) . .
C46 C45 C49 120.2(13) . .
C44 C45 C46 120.7(13) . .
C44 C45 C49 118.7(15) . .
C121 N14 Cu3 118.4(16) . .
C121 N14 C122 118.3(16) . .
C122 N14 Cu3 123.2(17) . .
HS C84 HT 109.5 . .
HS C84 HU 109.5 . .
HT C84 HU 109.5 . .
C83 C84 HS 109.5 . .
C83 C84 HT 109.5 . .
C83 C84 HU 109.5 . .
C59 C60 HV 120.0 . .
C59 C60 C61 120.1(13) . .
C61 C60 HV 120.0 . .
C2 C16 HW 109.4 . .
C2 C16 HX 109.4 . .
HW C16 HX 108.0 . .
C17 C16 C2 111.1(10) . .
C17 C16 HW 109.4 . .
C17 C16 HX 109.4 . .
O8 C102 N16 119.7(13) . .
O8 C102 C99 120.9(13) . .
N16 C102 C99 119.4(14) . .
C6 C12 HY 108.7 . .
C6 C12 HZ 108.7 . .
HY C12 HZ 107.6 . .
C13 C12 C6 114.2(10) . .
C13 C12 HY 108.7 . .
C13 C12 HZ 108.7 . .
C95 C96 H0AA 120.8 . .
C95 C96 C92 118.4(12) . .
C92 C96 H0AA 120.8 . .
C43 C44 C45 119.1(13) . .
C43 C44 C54 119.0(13) . .
C45 C44 C54 121.7(14) . .
N24 C95 C96 123.8(12) . .
N24 C95 H1AA 118.1 . .
C96 C95 H1AA 118.1 . .
N4 C51 C43 110.1(10) . .
N4 C51 H2AA 109.6 . .
N4 C51 H3AA 109.6 . .
C43 C51 H2AA 109.6 . .
C43 C51 H3AA 109.6 . .
H2AA C51 H3AA 108.2 . .
C131 C135 H4AA 120.7 . .
C131 C135 C134 118.6(13) . .
C134 C135 H4AA 120.7 . .
C96 C92 C91 122.3(13) . .
C93 C92 C96 118.4(12) . .
C93 C92 C91 119.4(14) . .
C4 C14 H5AA 109.6 . .
C4 C14 H6AA 109.6 . .
C4 C14 C15 110.4(10) . .
H5AA C14 H6AA 108.1 . .
C15 C14 H5AA 109.6 . .
C15 C14 H6AA 109.6 . .
O10 C91 C92 118.0(13) . .
N23 C91 O10 121.5(13) . .
N23 C91 C92 119.9(13) . .
N22 C77 C75 112.2(10) . .
N22 C77 H7AA 109.2 . .
N22 C77 H8AA 109.2 . .
C75 C77 H7AA 109.2 . .
C75 C77 H8AA 109.2 . .
H7AA C77 H8AA 107.9 . .
N2 C61 C60 123.9(13) . .
N2 C61 H9AA 118.1 . .
C60 C61 H9AA 118.1 . .
N7 C34 C33 124.3(12) . .
N7 C34 H0BA 117.8 . .
C33 C34 H0BA 117.8 . .
C70 C83 C84 114.3(9) . .
C70 C83 H1BA 108.7 . .
C70 C83 H2BA 108.7 . .
C84 C83 H1BA 108.7 . .
C84 C83 H2BA 108.7 . .
H1BA C83 H2BA 107.6 . .
C74 C79 H3BA 109.0 . .
C74 C79 H4BA 109.0 . .
H3BA C79 H4BA 107.8 . .
C80 C79 C74 113.1(10) . .
C80 C79 H3BA 109.0 . .
C80 C79 H4BA 109.0 . .
N12 C23 H5BA 117.4 . .
N12 C23 C24 125.2(13) . .
C24 C23 H5BA 117.4 . .
C46 C56 H6BA 109.4 . .
C46 C56 H7BA 109.4 . .
H6BA C56 H7BA 108.0 . .
C57 C56 C46 111.2(10) . .
C57 C56 H6BA 109.4 . .
C57 C56 H7BA 109.4 . .
N16 C103 C107 110.7(10) . .
N16 C103 H8BA 109.5 . .
N16 C103 H9BA 109.5 . .
C107 C103 H8BA 109.5 . .
C107 C103 H9BA 109.5 . .
H8BA C103 H9BA 108.1 . .
N21 C76 C71 111.5(10) . .
N21 C76 H0CA 109.3 . .
N21 C76 H1CA 109.3 . .
C71 C76 H0CA 109.3 . .
C71 C76 H1CA 109.3 . .
H0CA C76 H1CA 108.0 . .
N24 C94 H2CA 118.0 . .
N24 C94 C93 124.1(13) . .
C93 C94 H2CA 118.0 . .
N1 C133 C132 123.8(13) . .
N1 C133 H3CA 118.1 . .
C132 C133 H3CA 118.1 . .
N1 C134 C135 123.0(13) . .
N1 C134 H4CA 118.5 . .
C135 C134 H4CA 118.5 . .
N6 C41 C40 124.7(13) . .
N6 C41 H5CA 117.6 . .
C40 C41 H5CA 117.6 . .
C59 C63 H6CA 120.6 . .
C62 C63 C59 118.7(14) . .
C62 C63 H6CA 120.6 . .
C86 C90 H7CA 120.1 . .
C89 C90 C86 119.8(12) . .
C89 C90 H7CA 120.1 . .
O5 C58 N3 125.5(12) . .
O5 C58 C59 119.2(14) . .
N3 C58 C59 115.2(14) . .
N19 C129 H8CA 118.8 . .
N19 C129 C128 122.4(14) . .
C128 C129 H8CA 118.8 . .
C92 C93 C94 117.6(13) . .
C92 C93 H9CA 121.2 . .
C94 C93 H9CA 121.2 . .
N2 C62 C63 124.5(13) . .
N2 C62 H0DA 117.7 . .
C63 C62 H0DA 117.7 . .
C26 C27 H1DA 121.1 . .
C26 C27 C28 117.8(14) . .
C28 C27 H1DA 121.1 . .
N3 C50 C47 110.1(10) . .
N3 C50 H2DA 109.6 . .
N3 C50 H3DA 109.6 . .
C47 C50 H2DA 109.6 . .
C47 C50 H3DA 109.6 . .
H2DA C50 H3DA 108.2 . .
N11 C9 H4DA 109.3 . .
N11 C9 H5DA 109.3 . .
C1 C9 N11 111.7(10) . .
C1 C9 H4DA 109.3 . .
C1 C9 H5DA 109.3 . .
H4DA C9 H5DA 107.9 . .
C72 C81 H6DA 108.4 . .
C72 C81 H7DA 108.4 . .
C72 C81 C82 115.4(10) . .
H6DA C81 H7DA 107.5 . .
C82 C81 H6DA 108.4 . .
C82 C81 H7DA 108.4 . .
N20 C89 C90 124.2(12) . .
N20 C89 H8DA 117.9 . .
C90 C89 H8DA 117.9 . .
N17 C105 H9DA 110.6 . .
N17 C105 H0EA 110.6 . .
C111 C105 N17 105.7(11) . .
C111 C105 H9DA 110.6 . .
C111 C105 H0EA 110.6 . .
H9DA C105 H0EA 108.7 . .
C73 C78 H1EA 109.7 . .
C73 C78 H2EA 109.7 . .
N23 C78 C73 109.9(10) . .
N23 C78 H1EA 109.7 . .
N23 C78 H2EA 109.7 . .
H1EA C78 H2EA 108.2 . .
N18 C97 H3EA 118.7 . .
N18 C97 C98 122.7(13) . .
C98 C97 H3EA 118.7 . .
C118 N15 H4EA 119.8 . .
C118 N15 C104 120.5(14) . .
C104 N15 H4EA 119.8 . .
C106 C112 H5EA 108.6 . .
C106 C112 H6EA 108.6 . .
H5EA C112 H6EA 107.6 . .
C113 C112 C106 114.7(11) . .
C113 C112 H5EA 108.6 . .
C113 C112 H6EA 108.6 . .
C39 C38 H7EA 119.4 . .
C37 C38 C39 121.3(13) . .
C37 C38 H7EA 119.4 . .
C69 C65 C64 120.6(16) . .
C66 C65 C69 118.4(13) . .
C66 C65 C64 121.0(17) . .
N13 C28 C27 124.0(14) . .
N13 C28 H8EA 118.0 . .
C27 C28 H8EA 118.0 . .
C110 C116 H9EA 108.9 . .
C110 C116 H0FA 108.9 . .
C110 C116 C117 113.2(11) . .
H9EA C116 H0FA 107.7 . .
C117 C116 H9EA 108.9 . .
C117 C116 H0FA 108.9 . .
C99 C100 H1FA 118.7 . .
C99 C100 C101 122.5(13) . .
C101 C100 H1FA 118.7 . .
C65 C69 H2FA 121.2 . .
C68 C69 C65 117.7(14) . .
C68 C69 H2FA 121.2 . .
N8 C68 H3FA 117.4 . .
C69 C68 N8 125.3(13) . .
C69 C68 H3FA 117.4 . .
C20 C21 H4FA 120.6 . .
C22 C21 C20 118.7(13) . .
C22 C21 H4FA 120.6 . .
N6 C37 C38 123.5(13) . .
N6 C37 H5FA 118.3 . .
C38 C37 H5FA 118.3 . .
N8 C67 H6FA 117.3 . .
N8 C67 C66 125.3(13) . .
C66 C67 H6FA 117.3 . .
O7 C118 N15 121.6(16) . .
O7 C118 C119 117.2(18) . .
N15 C118 C119 121.0(17) . .
C48 C52 H7FA 109.1 . .
C48 C52 H8FA 109.1 . .
C48 C52 C53 112.3(11) . .
H7FA C52 H8FA 107.9 . .
C53 C52 H7FA 109.1 . .
C53 C52 H8FA 109.1 . .
C128 C127 C124 125(2) . 2_655
C126 C127 C128 118.5(15) . .
C126 C127 C124 116(2) . 2_655
N19 C125 H9FA 118.9 . .
C126 C125 N19 122.2(16) . .
C126 C125 H9FA 118.9 . .
C56 C57 H0GA 109.5 . .
C56 C57 H1GA 109.5 . .
C56 C57 H2GA 109.5 . .
H0GA C57 H1GA 109.5 . .
H0GA C57 H2GA 109.5 . .
H1GA C57 H2GA 109.5 . .
C99 C98 C97 122.2(13) . .
C99 C98 H3GA 118.9 . .
C97 C98 H3GA 118.9 . .
N5 C49 C45 110.2(11) . .
N5 C49 H4GA 109.6 . .
N5 C49 H5GA 109.6 . .
C45 C49 H4GA 109.6 . .
C45 C49 H5GA 109.6 . .
H4GA C49 H5GA 108.1 . .
N12 C22 C21 124.4(13) . .
N12 C22 H6GA 117.8 . .
C21 C22 H6GA 117.8 . .
C52 C53 H7GA 109.5 . .
C52 C53 H8GA 109.5 . .
C52 C53 H9GA 109.5 . .
H7GA C53 H8GA 109.5 . .
H7GA C53 H9GA 109.5 . .
H8GA C53 H9GA 109.5 . .
C79 C80 H0HA 109.5 . .
C79 C80 H1HA 109.5 . .
C79 C80 H2HA 109.5 . .
H0HA C80 H1HA 109.5 . .
H0HA C80 H2HA 109.5 . .
H1HA C80 H2HA 109.5 . .
C129 C128 C127 118.5(15) . .
C129 C128 H3HA 120.8 . .
C127 C128 H3HA 120.8 . .
C120 C119 C118 122(2) . .
C123 C119 C118 120.8(18) . .
C123 C119 C120 116.7(17) . .
C127 C126 C125 121.1(17) . .
C127 C126 H4HA 119.5 . .
C125 C126 H4HA 119.5 . .
C26 C30 H5HA 120.3 . .
C26 C30 C29 119.5(14) . .
C29 C30 H5HA 120.3 . .
N5 C64 O6 122.2(16) . .
N5 C64 C65 120.8(16) . .
O6 C64 C65 117.0(16) . .
C116 C117 H6HA 109.5 . .
C116 C117 H7HA 109.5 . .
C116 C117 H8HA 109.5 . .
H6HA C117 H7HA 109.5 . .
H6HA C117 H8HA 109.5 . .
H7HA C117 H8HA 109.5 . .
C108 C114 H9HA 108.7 . .
C108 C114 H0IA 108.7 . .
C108 C114 C115 114.4(14) . .
H9HA C114 H0IA 107.6 . .
C115 C114 H9HA 108.7 . .
C115 C114 H0IA 108.7 . .
C81 C82 H1IA 109.5 . .
C81 C82 H2IA 109.5 . .
C81 C82 H3IA 109.5 . .
H1IA C82 H2IA 109.5 . .
H1IA C82 H3IA 109.5 . .
H2IA C82 H3IA 109.5 . .
C65 C66 H4IA 120.8 . .
C67 C66 C65 118.5(15) . .
C67 C66 H4IA 120.8 . .
C112 C113 H5IA 109.5 . .
C112 C113 H6IA 109.5 . .
C112 C113 H7IA 109.5 . .
H5IA C113 H6IA 109.5 . .
H5IA C113 H7IA 109.5 . .
H6IA C113 H7IA 109.5 . .
C119 C120 H8IA 119.3 . .
C121 C120 C119 121.5(18) . .
C121 C120 H8IA 119.3 . .
C14 C15 H9IA 109.5 . .
C14 C15 H0JA 109.5 . .
C14 C15 H1JA 109.5 . .
H9IA C15 H0JA 109.5 . .
H9IA C15 H1JA 109.5 . .
H0JA C15 H1JA 109.5 . .
N14 C121 C120 121.1(17) . .
N14 C121 H2JA 119.4 . .
C120 C121 H2JA 119.4 . .
C119 C123 H3JA 120.0 . .
C119 C123 C122 120.0(17) . .
C122 C123 H3JA 120.0 . .
N14 C122 C123 122.2(17) . .
N14 C122 H4JA 118.9 . .
C123 C122 H4JA 118.9 . .
C109 C104 H5JA 109.6 . .
C109 C104 H6JA 109.6 . .
N15 C104 C109 110.4(12) . .
N15 C104 H5JA 109.6 . .
N15 C104 H6JA 109.6 . .
H5JA C104 H6JA 108.1 . .
N13 C29 C30 122.6(15) . .
N13 C29 H7JA 118.7 . .
C30 C29 H7JA 118.7 . .
C114 C115 H8JA 109.5 . .
C114 C115 H9JA 109.5 . .
C114 C115 H0KA 109.5 . .
H8JA C115 H9JA 109.5 . .
H8JA C115 H0KA 109.5 . .
H9JA C115 H0KA 109.5 . .
C12 C13 H1KA 109.5 . .
C12 C13 H2KA 109.5 . .
C12 C13 H3KA 109.5 . .
H1KA C13 H2KA 109.5 . .
H1KA C13 H3KA 109.5 . .
H2KA C13 H3KA 109.5 . .
C20 C24 C23 118.1(13) . .
C20 C24 H4KA 120.9 . .
C23 C24 H4KA 120.9 . .
N18 C101 C100 119.9(14) . .
N18 C101 H5KA 120.1 . .
C100 C101 H5KA 120.1 . .
C16 C17 H6KA 109.5 . .
C16 C17 H7KA 109.5 . .
C16 C17 H8KA 109.5 . .
H6KA C17 H7KA 109.5 . .
H6KA C17 H8KA 109.5 . .
H7KA C17 H8KA 109.5 . .
C44 C54 H9KA 107.6 . .
C44 C54 H0LA 107.6 . .
H9KA C54 H0LA 107.0 . .
C55 C54 C44 118.9(15) . .
C55 C54 H9KA 107.6 . .
C55 C54 H0LA 107.6 . .
C32 C36 H1LA 120.8 . .
C32 C36 C35 118.4(14) . .
C35 C36 H1LA 120.8 . .
N7 C35 C36 123.0(14) . .
N7 C35 H2LA 118.5 . .
C36 C35 H2LA 118.5 . .
N17 C124 C127 117(2) . 2_655
N17 C124 O9 123(2) . .
O9 C124 C127 119(2) . 2_655
C54 C55 H3LA 109.5 . .
C54 C55 H4LA 109.5 . .
C54 C55 H5LA 109.5 . .
H3LA C55 H4LA 109.5 . .
H3LA C55 H5LA 109.5 . .
H4LA C55 H5LA 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu4 2.620(2) .
Br5 Cu1 2.581(3) .
Br2 Cu2 2.608(2) .
Cu2 N20 2.040(10) .
Cu2 N18 2.041(11) .
Cu2 N12 2.009(11) .
Cu2 N8 2.016(11) .
Cu4 N6 2.012(10) .
Cu4 N24 2.044(10) 2_655
Cu4 N19 2.018(11) .
Cu4 N7 2.036(10) .
Cu1 N2 2.019(11) 2_655
Cu1 N2 2.019(11) .
Cu1 N1 2.068(10) 2_655
Cu1 N1 2.068(10) .
Cu3 N13 2.023(12) .
Cu3 N13 2.023(12) 2_655
Cu3 N14 2.034(14) 2_655
Cu3 N14 2.034(14) .
Cu3 Br6 2.804(5) .
O4 C42 1.208(14) .
O12 C85 1.219(14) .
O3 C19 1.224(15) .
O5 C58 1.237(16) .
O2 C25 1.228(15) .
O11 C130 1.226(16) .
N9 H 0.8800 .
N9 C8 1.459(14) .
N9 C31 1.310(15) .
O1 C31 1.226(15) .
N10 HA 0.8800 .
N10 C18 1.482(15) .
N10 C19 1.308(15) .
N4 HB 0.8800 .
N4 C42 1.377(15) .
N4 C51 1.461(15) .
O10 C91 1.281(15) .
O8 C102 1.240(15) .
N20 C88 1.321(15) .
N20 C89 1.315(15) .
N6 C41 1.339(16) .
N6 C37 1.315(17) .
O7 C118 1.215(18) .
N22 HC 0.8800 .
N22 C130 1.309(16) .
N22 C77 1.452(15) .
N21 HD 0.8800 .
N21 C85 1.323(15) .
N21 C76 1.451(15) .
N18 C97 1.304(16) .
N18 C101 1.312(16) .
N24 Cu4 2.044(10) 2_655
N24 C95 1.345(15) .
N24 C94 1.294(16) .
N3 HE 0.8800 .
N3 C58 1.307(16) .
N3 C50 1.481(15) .
N19 C129 1.306(16) .
N19 C125 1.369(18) .
N2 C61 1.311(16) .
N2 C62 1.338(17) .
C4 C5 1.383(15) .
C4 C3 1.387(15) .
C4 C14 1.505(16) .
N16 HF 0.8800 .
N16 C102 1.352(16) .
N16 C103 1.454(16) .
N7 C34 1.310(15) .
N7 C35 1.294(18) .
C73 C74 1.382(17) .
C73 C72 1.396(17) .
C73 C78 1.500(17) .
N11 HG 0.8800 .
N11 C25 1.311(16) .
N11 C9 1.491(15) .
N12 C23 1.346(17) .
N12 C22 1.346(17) .
C74 C75 1.412(17) .
C74 C79 1.535(17) .
C39 C42 1.483(17) .
C39 C40 1.337(16) .
C39 C38 1.391(17) .
N1 C133 1.308(16) .
N1 C134 1.298(16) .
C5 C6 1.404(16) .
C5 C8 1.556(16) .
C3 C2 1.409(16) .
C3 C18 1.511(16) .
N8 C68 1.363(18) .
N8 C67 1.329(17) .
C75 C70 1.384(16) .
C75 C77 1.499(17) .
C86 C85 1.512(18) .
C86 C87 1.407(17) .
C86 C90 1.362(17) .
C70 C71 1.402(16) .
C70 C83 1.514(16) .
C6 C1 1.376(16) .
C6 C12 1.536(16) .
C20 C19 1.506(18) .
C20 C21 1.406(18) .
C20 C24 1.333(17) .
N23 HH 0.8800 .
N23 C91 1.269(16) .
N23 C78 1.461(15) .
N5 C49 1.452(17) .
N5 C64 1.271(19) .
C2 C1 1.403(16) .
C2 C16 1.513(16) .
C72 C71 1.387(17) .
C72 C81 1.532(18) .
C131 C130 1.493(19) .
C131 C132 1.361(18) .
C131 C135 1.394(18) .
C1 C9 1.488(16) .
C18 HI 0.9900 .
C18 HJ 0.9900 .
C71 C76 1.496(17) .
C99 C102 1.466(18) .
C99 C100 1.369(18) .
C99 C98 1.331(17) .
C107 C106 1.425(18) .
C107 C108 1.373(18) .
C107 C103 1.517(17) .
C106 C111 1.405(18) .
C106 C112 1.516(18) .
C47 C48 1.395(17) .
C47 C46 1.375(17) .
C47 C50 1.505(17) .
O6 C64 1.312(18) .
C88 HK 0.9500 .
C88 C87 1.370(17) .
C87 HL 0.9500 .
C8 HM 0.9900 .
C8 HN 0.9900 .
C40 HO 0.9500 .
C40 C41 1.350(18) .
N17 HP 0.8800 .
N17 C105 1.545(19) .
N17 C124 1.19(2) .
C33 HQ 0.9500 .
C33 C32 1.388(17) .
C33 C34 1.361(17) .
C25 C26 1.520(19) .
C59 C60 1.365(18) .
C59 C63 1.392(18) .
C59 C58 1.503(19) .
C48 C43 1.408(17) .
C48 C52 1.517(19) .
C26 C27 1.380(18) .
C26 C30 1.366(19) .
C108 C109 1.417(19) .
C108 C114 1.490(19) .
C32 C31 1.526(19) .
C32 C36 1.377(18) .
C111 C110 1.382(18) .
C111 C105 1.513(18) .
C132 HR 0.9500 .
C132 C133 1.362(18) .
N13 C28 1.299(19) .
N13 C29 1.307(19) .
C46 C45 1.403(19) .
C46 C56 1.539(18) .
C43 C44 1.387(17) .
C43 C51 1.507(17) .
C109 C110 1.415(19) .
C109 C104 1.482(19) .
C110 C116 1.486(18) .
C45 C44 1.398(18) .
C45 C49 1.488(19) .
N14 C121 1.31(2) .
N14 C122 1.35(2) .
C84 HS 0.9800 .
C84 HT 0.9800 .
C84 HU 0.9800 .
C84 C83 1.534(16) .
C60 HV 0.9500 .
C60 C61 1.397(18) .
C16 HW 0.9900 .
C16 HX 0.9900 .
C16 C17 1.507(17) .
C12 HY 0.9900 .
C12 HZ 0.9900 .
C12 C13 1.519(17) .
C96 H0AA 0.9500 .
C96 C95 1.365(17) .
C96 C92 1.396(17) .
C44 C54 1.56(2) .
C95 H1AA 0.9500 .
C51 H2AA 0.9900 .
C51 H3AA 0.9900 .
C135 H4AA 0.9500 .
C135 C134 1.408(18) .
C92 C91 1.491(19) .
C92 C93 1.382(18) .
C14 H5AA 0.9900 .
C14 H6AA 0.9900 .
C14 C15 1.567(18) .
C77 H7AA 0.9900 .
C77 H8AA 0.9900 .
C61 H9AA 0.9500 .
C34 H0BA 0.9500 .
C83 H1BA 0.9900 .
C83 H2BA 0.9900 .
C79 H3BA 0.9900 .
C79 H4BA 0.9900 .
C79 C80 1.500(17) .
C23 H5BA 0.9500 .
C23 C24 1.386(18) .
C56 H6BA 0.9900 .
C56 H7BA 0.9900 .
C56 C57 1.534(19) .
C103 H8BA 0.9900 .
C103 H9BA 0.9900 .
C76 H0CA 0.9900 .
C76 H1CA 0.9900 .
C94 H2CA 0.9500 .
C94 C93 1.410(19) .
C133 H3CA 0.9500 .
C134 H4CA 0.9500 .
C41 H5CA 0.9500 .
C63 H6CA 0.9500 .
C63 C62 1.384(19) .
C90 H7CA 0.9500 .
C90 C89 1.352(17) .
C129 H8CA 0.9500 .
C129 C128 1.36(2) .
C93 H9CA 0.9500 .
C62 H0DA 0.9500 .
C27 H1DA 0.9500 .
C27 C28 1.387(19) .
C50 H2DA 0.9900 .
C50 H3DA 0.9900 .
C9 H4DA 0.9900 .
C9 H5DA 0.9900 .
C81 H6DA 0.9900 .
C81 H7DA 0.9900 .
C81 C82 1.555(18) .
C89 H8DA 0.9500 .
C105 H9DA 0.9900 .
C105 H0EA 0.9900 .
C78 H1EA 0.9900 .
C78 H2EA 0.9900 .
C97 H3EA 0.9500 .
C97 C98 1.348(18) .
N15 H4EA 0.8800 .
N15 C118 1.31(2) .
N15 C104 1.479(19) .
C112 H5EA 0.9900 .
C112 H6EA 0.9900 .
C112 C113 1.498(19) .
C38 H7EA 0.9500 .
C38 C37 1.339(18) .
C65 C69 1.41(2) .
C65 C64 1.49(2) .
C65 C66 1.38(2) .
C28 H8EA 0.9500 .
C116 H9EA 0.9900 .
C116 H0FA 0.9900 .
C116 C117 1.496(18) .
C100 H1FA 0.9500 .
C100 C101 1.372(19) .
C69 H2FA 0.9500 .
C69 C68 1.335(19) .
C68 H3FA 0.9500 .
C21 H4FA 0.9500 .
C21 C22 1.352(19) .
C37 H5FA 0.9500 .
C67 H6FA 0.9500 .
C67 C66 1.36(2) .
C118 C119 1.49(2) .
C52 H7FA 0.9900 .
C52 H8FA 0.9900 .
C52 C53 1.540(19) .
C127 C128 1.41(2) .
C127 C126 1.30(2) .
C127 C124 1.52(3) 2_655
C125 H9FA 0.9500 .
C125 C126 1.34(2) .
C57 H0GA 0.9800 .
C57 H1GA 0.9800 .
C57 H2GA 0.9800 .
C98 H3GA 0.9500 .
C49 H4GA 0.9900 .
C49 H5GA 0.9900 .
C22 H6GA 0.9500 .
C53 H7GA 0.9800 .
C53 H8GA 0.9800 .
C53 H9GA 0.9800 .
C80 H0HA 0.9800 .
C80 H1HA 0.9800 .
C80 H2HA 0.9800 .
C128 H3HA 0.9500 .
C119 C120 1.39(2) .
C119 C123 1.35(2) .
C126 H4HA 0.9500 .
C30 H5HA 0.9500 .
C30 C29 1.38(2) .
C117 H6HA 0.9800 .
C117 H7HA 0.9800 .
C117 H8HA 0.9800 .
C114 H9HA 0.9900 .
C114 H0IA 0.9900 .
C114 C115 1.52(2) .
C82 H1IA 0.9800 .
C82 H2IA 0.9800 .
C82 H3IA 0.9800 .
C66 H4IA 0.9500 .
C113 H5IA 0.9800 .
C113 H6IA 0.9800 .
C113 H7IA 0.9800 .
C120 H8IA 0.9500 .
C120 C121 1.35(2) .
C15 H9IA 0.9800 .
C15 H0JA 0.9800 .
C15 H1JA 0.9800 .
C121 H2JA 0.9500 .
C123 H3JA 0.9500 .
C123 C122 1.36(2) .
C122 H4JA 0.9500 .
C104 H5JA 0.9900 .
C104 H6JA 0.9900 .
C29 H7JA 0.9500 .
C115 H8JA 0.9800 .
C115 H9JA 0.9800 .
C115 H0KA 0.9800 .
C13 H1KA 0.9800 .
C13 H2KA 0.9800 .
C13 H3KA 0.9800 .
C24 H4KA 0.9500 .
C101 H5KA 0.9500 .
C17 H6KA 0.9800 .
C17 H7KA 0.9800 .
C17 H8KA 0.9800 .
C54 H9KA 0.9900 .
C54 H0LA 0.9900 .
C54 C55 1.46(2) .
C36 H1LA 0.9500 .
C36 C35 1.44(2) .
C35 H2LA 0.9500 .
O9 C124 1.32(2) .
C124 C127 1.52(3) 2_655
C55 H3LA 0.9800 .
C55 H4LA 0.9800 .
C55 H5LA 0.9800 .
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_4
Cu2 N20 C88 C87 168.2(9) . .
Cu2 N20 C89 C90 -170.0(11) . .
Cu2 N18 C97 C98 173.2(11) . .
Cu2 N18 C101 C100 -174.1(11) . .
Cu2 N12 C23 C24 -179.5(10) . .
Cu2 N12 C22 C21 177.5(11) . .
Cu2 N8 C68 C69 -169.1(12) . .
Cu2 N8 C67 C66 168.2(13) . .
Cu4 N6 C41 C40 173.8(10) . .
Cu4 N6 C37 C38 -175.0(11) . .
Cu4 N24 C95 C96 -159.2(10) 2_655 .
Cu4 N24 C94 C93 161.6(11) 2_655 .
Cu4 N19 C129 C128 -166.9(10) . .
Cu4 N19 C125 C126 168.0(11) . .
Cu4 N7 C34 C33 -173.4(10) . .
Cu4 N7 C35 C36 175.3(13) . .
Cu1 N2 C61 C60 -168.9(10) . .
Cu1 N2 C62 C63 167.4(10) . .
Cu1 N1 C133 C132 -173.2(10) . .
Cu1 N1 C134 C135 172.4(10) . .
Cu3 N13 C28 C27 171.1(11) . .
Cu3 N13 C29 C30 -172.1(14) . .
Cu3 N14 C121 C120 179.4(12) . .
Cu3 N14 C122 C123 178.8(11) . .
O2 C25 C26 C27 21.3(19) . .
O2 C25 C26 C30 -159.7(14) . .
N20 C88 C87 C86 0.3(18) . .
O7 C118 C119 C120 26(2) . .
O7 C118 C119 C123 -152.0(15) . .
N18 C97 C98 C99 1(2) . .
N24 C94 C93 C92 -4(2) . .
N19 C129 C128 C127 -1(2) . .
N19 C125 C126 C127 -1(2) . .
C4 C5 C6 C1 -2.2(16) . .
C4 C5 C6 C12 179.3(10) . .
C4 C5 C8 N9 107.6(11) . .
C4 C3 C2 C1 0.6(15) . .
C4 C3 C2 C16 -176.0(10) . .
C4 C3 C18 N10 -67.0(14) . .
C73 C74 C75 C70 -4.2(16) . .
C73 C74 C75 C77 -179.9(10) . .
C73 C74 C79 C80 -91.1(14) . .
C73 C72 C71 C70 1.2(16) . .
C73 C72 C71 C76 179.0(10) . .
C73 C72 C81 C82 91.2(15) . .
N11 C25 C26 C27 -156.7(12) . .
N11 C25 C26 C30 22(2) . .
N12 C23 C24 C20 2(2) . .
C74 C73 C72 C71 -0.8(16) . .
C74 C73 C72 C81 177.2(10) . .
C74 C73 C78 N23 -92.1(13) . .
C74 C75 C70 C71 4.6(15) . .
C74 C75 C70 C83 -174.6(10) . .
C74 C75 C77 N22 93.0(12) . .
C39 C40 C41 N6 2(2) . .
C39 C38 C37 N6 0(2) . .
C5 C4 C3 C2 -0.7(15) . .
C5 C4 C3 C18 177.7(9) . .
C5 C4 C14 C15 81.9(13) . .
C5 C6 C1 C2 2.1(16) . .
C5 C6 C1 C9 178.9(10) . .
C5 C6 C12 C13 105.4(13) . .
C3 C4 C5 C6 1.5(15) . .
C3 C4 C5 C8 179.8(9) . .
C3 C4 C14 C15 -95.3(12) . .
C3 C2 C1 C6 -1.3(15) . .
C3 C2 C1 C9 -178.2(9) . .
C3 C2 C16 C17 86.3(14) . .
N8 C67 C66 C65 1(3) . .
C75 C74 C79 C80 87.7(13) . .
C75 C70 C71 C72 -3.1(16) . .
C75 C70 C71 C76 179.2(10) . .
C75 C70 C83 C84 94.4(13) . .
C86 C90 C89 N20 2(2) . .
C70 C75 C77 N22 -82.7(13) . .
C70 C71 C76 N21 90.0(13) . .
C6 C5 C8 N9 -74.1(13) . .
C6 C1 C9 N11 101.5(12) . .
C20 C21 C22 N12 2(2) . .
C85 N21 C76 C71 -146.2(12) . .
C85 C86 C87 C88 -178.3(11) . .
C85 C86 C90 C89 177.0(12) . .
C42 N4 C51 C43 -172.0(11) . .
C42 C39 C40 C41 -178.3(11) . .
C42 C39 C38 C37 177.0(13) . .
C2 C3 C18 N10 111.5(12) . .
C2 C1 C9 N11 -81.6(13) . .
C72 C73 C74 C75 2.3(16) . .
C72 C73 C74 C79 -178.9(10) . .
C72 C73 C78 N23 83.5(14) . .
C72 C71 C76 N21 -87.8(13) . .
C131 C132 C133 N1 1(2) . .
C131 C135 C134 N1 0(2) . .
C1 C6 C12 C13 -73.1(15) . .
C1 C2 C16 C17 -90.3(13) . .
C18 N10 C19 O3 -9.0(17) . .
C18 N10 C19 C20 170.6(10) . .
C18 C3 C2 C1 -177.8(9) . .
C18 C3 C2 C16 5.6(15) . .
C71 C70 C83 C84 -84.8(13) . .
C71 C72 C81 C82 -90.8(15) . .
C99 C100 C101 N18 1(2) . .
C107 C106 C111 C110 1.5(17) . .
C107 C106 C111 C105 179.6(11) . .
C107 C106 C112 C113 -73.4(15) . .
C107 C108 C109 C110 3.4(17) . .
C107 C108 C109 C104 -179.9(11) . .
C107 C108 C114 C115 104.1(17) . .
C19 N10 C18 C3 -57.7(15) . .
C19 C20 C21 C22 177.9(13) . .
C19 C20 C24 C23 -179.7(12) . .
C106 C107 C108 C109 0.4(17) . .
C106 C107 C108 C114 179.4(12) . .
C106 C107 C103 N16 109.6(13) . .
C106 C111 C110 C109 2.3(17) . .
C106 C111 C110 C116 -176.0(10) . .
C106 C111 C105 N17 -77.1(14) . .
C47 C48 C43 C44 -0.7(16) . .
C47 C48 C43 C51 -177.7(10) . .
C47 C48 C52 C53 105.2(13) . .
C47 C46 C45 C44 1.2(18) . .
C47 C46 C45 C49 173.9(11) . .
C47 C46 C56 C57 88.7(15) . .
C88 N20 C89 C90 -0.6(19) . .
C87 C86 C85 O12 -12.9(16) . .
C87 C86 C85 N21 166.6(10) . .
C87 C86 C90 C89 -2.6(18) . .
C8 N9 C31 O1 -0.3(18) . .
C8 N9 C31 C32 -177.8(10) . .
C8 C5 C6 C1 179.5(10) . .
C8 C5 C6 C12 1.0(15) . .
C40 C39 C42 O4 -8.2(17) . .
C40 C39 C42 N4 167.7(11) . .
C40 C39 C38 C37 1(2) . .
C33 C32 C31 N9 16.5(18) . .
C33 C32 C31 O1 -161.1(13) . .
C33 C32 C36 C35 3(2) . .
C25 N11 C9 C1 176.4(12) . .
C25 C26 C27 C28 179.4(12) . .
C25 C26 C30 C29 179.8(15) . .
C59 C60 C61 N2 2(2) . .
C59 C63 C62 N2 0.9(19) . .
C48 C47 C46 C45 -2.2(17) . .
C48 C47 C46 C56 177.1(11) . .
C48 C47 C50 N3 -74.2(14) . .
C48 C43 C44 C45 -0.3(17) . .
C48 C43 C44 C54 -175.4(11) . .
C48 C43 C51 N4 100.5(13) . .
C26 C27 C28 N13 1(2) . .
C26 C30 C29 N13 1(3) . .
C108 C107 C106 C111 -2.9(17) . .
C108 C107 C106 C112 178.3(11) . .
C108 C107 C103 N16 -69.9(15) . .
C108 C109 C110 C111 -4.8(17) . .
C108 C109 C110 C116 173.4(11) . .
C108 C109 C104 N15 107.4(15) . .
C130 N22 C77 C75 169.6(11) . .
C130 C131 C132 C133 175.7(12) . .
C130 C131 C135 C134 -176.6(12) . .
C32 C33 C34 N7 0(2) . .
C32 C36 C35 N7 -4(3) . .
C111 C106 C112 C113 107.8(14) . .
C111 C110 C116 C117 83.2(16) . .
C132 C131 C130 O11 -157.0(13) . .
C132 C131 C130 N22 22.2(18) . .
C132 C131 C135 C134 2.8(18) . .
C31 N9 C8 C5 177.1(10) . .
C31 C32 C36 C35 -173.2(13) . .
C46 C47 C48 C43 2.0(17) . .
C46 C47 C48 C52 -177.4(11) . .
C46 C47 C50 N3 105.0(12) . .
C46 C45 C44 C43 0.1(17) . .
C46 C45 C44 C54 175.1(12) . .
C46 C45 C49 N5 -77.6(16) . .
C43 C48 C52 C53 -74.1(15) . .
C43 C44 C54 C55 -99.4(18) . .
C109 C108 C114 C115 -76.9(17) . .
C109 C110 C116 C117 -95.1(16) . .
C110 C111 C105 N17 101.0(13) . .
C110 C109 C104 N15 -75.8(15) . .
C45 C46 C56 C57 -91.9(15) . .
C45 C44 C54 C55 85.6(19) . .
C60 C59 C63 C62 3.6(17) . .
C60 C59 C58 O5 -143.7(13) . .
C60 C59 C58 N3 37.4(17) . .
C16 C2 C1 C6 175.3(10) . .
C16 C2 C1 C9 -1.6(15) . .
C102 N16 C103 C107 156.3(12) . .
C102 C99 C100 C101 178.9(13) . .
C102 C99 C98 C97 -179.9(13) . .
C12 C6 C1 C2 -179.4(10) . .
C12 C6 C1 C9 -2.6(16) . .
C96 C92 C91 O10 -142.5(13) . .
C96 C92 C91 N23 28.6(19) . .
C96 C92 C93 C94 6(2) . .
C44 C43 C51 N4 -76.5(14) . .
C44 C45 C49 N5 95.3(13) . .
C95 N24 C94 C93 -1(2) . .
C95 C96 C92 C91 175.7(12) . .
C95 C96 C92 C93 -3.7(19) . .
C51 N4 C42 O4 1.3(17) . .
C51 N4 C42 C39 -174.6(10) . .
C51 C43 C44 C45 176.7(10) . .
C51 C43 C44 C54 1.5(17) . .
C135 C131 C130 O11 22.4(18) . .
C135 C131 C130 N22 -158.4(12) . .
C135 C131 C132 C133 -3.7(19) . .
C92 C96 C95 N24 -1.3(19) . .
C14 C4 C5 C6 -175.8(10) . .
C14 C4 C5 C8 2.5(15) . .
C14 C4 C3 C2 176.6(10) . .
C14 C4 C3 C18 -5.0(15) . .
C91 N23 C78 C73 171.8(13) . .
C91 C92 C93 C94 -173.4(12) . .
C77 N22 C130 O11 4.6(19) . .
C77 N22 C130 C131 -174.5(10) . .
C77 C75 C70 C71 -179.7(10) . .
C77 C75 C70 C83 1.1(16) . .
C61 N2 C62 C63 -3.6(18) . .
C34 N7 C35 C36 3(2) . .
C34 C33 C32 C31 174.1(12) . .
C34 C33 C32 C36 -1.0(19) . .
C83 C70 C71 C72 176.1(10) . .
C83 C70 C71 C76 -1.6(15) . .
C79 C74 C75 C70 177.0(10) . .
C79 C74 C75 C77 1.3(15) . .
C23 N12 C22 C21 0(2) . .
C56 C46 C45 C44 -178.2(11) . .
C56 C46 C45 C49 -5.5(17) . .
C103 N16 C102 O8 1.8(19) . .
C103 N16 C102 C99 -178.6(12) . .
C103 C107 C106 C111 177.6(10) . .
C103 C107 C106 C112 -1.2(16) . .
C103 C107 C108 C109 179.9(10) . .
C103 C107 C108 C114 -1.1(18) . .
C76 N21 C85 O12 3.2(18) . .
C76 N21 C85 C86 -176.3(10) . .
C94 N24 C95 C96 3.6(18) . .
C133 N1 C134 C135 -2.8(19) . .
C134 N1 C133 C132 1.9(19) . .
C41 N6 C37 C38 0(2) . .
C63 C59 C60 C61 -5.1(18) . .
C63 C59 C58 O5 34.5(16) . .
C63 C59 C58 N3 -144.3(11) . .
C90 C86 C85 O12 167.4(12) . .
C90 C86 C85 N21 -13.1(17) . .
C90 C86 C87 C88 1.4(17) . .
C58 N3 C50 C47 136.2(12) . .
C58 C59 C60 C61 173.1(12) . .
C58 C59 C63 C62 -174.9(11) . .
C129 N19 C125 C126 -1.0(18) . .
C93 C92 C91 O10 36.9(18) . .
C93 C92 C91 N23 -152.0(13) . .
C62 N2 C61 C60 2.0(18) . .
C27 C26 C30 C29 -1(2) . .
C50 N3 C58 O5 3.3(18) . .
C50 N3 C58 C59 -177.9(10) . .
C50 C47 C48 C43 -178.8(10) . .
C50 C47 C48 C52 1.9(16) . .
C50 C47 C46 C45 178.5(11) . .
C50 C47 C46 C56 -2.1(17) . .
C9 N11 C25 O2 -2.3(19) . .
C9 N11 C25 C26 175.7(11) . .
C81 C72 C71 C70 -176.8(10) . .
C81 C72 C71 C76 1.0(15) . .
C89 N20 C88 C87 -0.7(18) . .
C105 N17 C124 C127 -172.3(12) . 2_655
C105 N17 C124 O9 3(3) . .
C105 C111 C110 C109 -175.7(11) . .
C105 C111 C110 C116 6.0(17) . .
C78 C73 C74 C75 177.9(10) . .
C78 C73 C74 C79 -3.4(16) . .
C78 C73 C72 C71 -176.3(10) . .
C78 C73 C72 C81 1.8(16) . .
C78 N23 C91 O10 -4(2) . .
C78 N23 C91 C92 -175.0(12) . .
C97 N18 C101 C100 -0.2(19) . .
N15 C118 C119 C120 -149.7(15) . .
N15 C118 C119 C123 32(2) . .
C112 C106 C111 C110 -179.7(11) . .
C112 C106 C111 C105 -1.6(16) . .
C38 C39 C42 O4 176.0(12) . .
C38 C39 C42 N4 -8.2(18) . .
C38 C39 C40 C41 -2.0(18) . .
C65 C69 C68 N8 1(2) . .
C28 N13 C29 C30 0(3) . .
C100 C99 C102 O8 -171.2(13) . .
C100 C99 C102 N16 9(2) . .
C100 C99 C98 C97 0(2) . .
C69 C65 C64 N5 34(2) . .
C69 C65 C64 O6 -142.4(16) . .
C69 C65 C66 C67 1(2) . .
C68 N8 C67 C66 -1(2) . .
C21 C20 C19 O3 49.4(16) . .
C21 C20 C19 N10 -130.2(12) . .
C21 C20 C24 C23 0.1(19) . .
C37 N6 C41 C40 -1.2(19) . .
C67 N8 C68 C69 1(2) . .
C118 N15 C104 C109 157.1(15) . .
C118 C119 C120 C121 177.3(15) . .
C118 C119 C123 C122 -178.9(14) . .
C52 C48 C43 C44 178.7(11) . .
C52 C48 C43 C51 1.6(16) . .
C125 N19 C129 C128 1.7(18) . .
C98 C99 C102 O8 8.8(19) . .
C98 C99 C102 N16 -170.8(12) . .
C98 C99 C100 C101 -1(2) . .
C49 N5 C64 O6 2(2) . .
C49 N5 C64 C65 -174.7(14) . .
C49 C45 C44 C43 -172.7(11) . .
C49 C45 C44 C54 2.3(17) . .
C22 N12 C23 C24 -1.5(19) . .
C128 C127 C126 C125 2(2) . .
C119 C120 C121 N14 6(3) . .
C119 C123 C122 N14 -2(2) . .
C126 C127 C128 C129 -2(2) . .
C30 C26 C27 C28 0(2) . .
C64 N5 C49 C45 152.6(15) . .
C64 C65 C69 C68 179.7(15) . .
C64 C65 C66 C67 179.7(15) . .
C114 C108 C109 C110 -175.6(12) . .
C114 C108 C109 C104 1.0(18) . .
C66 C65 C69 C68 -1(2) . .
C66 C65 C64 N5 -144.5(16) . .
C66 C65 C64 O6 39(2) . .
C120 C119 C123 C122 3(2) . .
C121 N14 C122 C123 3(2) . .
C123 C119 C120 C121 -5(2) . .
C122 N14 C121 C120 -5(2) . .
C104 C109 C110 C111 178.3(11) . .
C104 C109 C110 C116 -3.4(17) . .
C104 N15 C118 O7 1(2) . .
C104 N15 C118 C119 177.0(14) . .
C29 N13 C28 C27 -1(2) . .
C24 C20 C19 O3 -130.8(14) . .
C24 C20 C19 N10 49.6(16) . .
C24 C20 C21 C22 -2(2) . .
C101 N18 C97 C98 -1(2) . .
C36 C32 C31 N9 -168.4(12) . .
C36 C32 C31 O1 14.0(18) . .
C35 N7 C34 C33 -1(2) . .
C124 N17 C105 C111 140.4(17) . .
C124 C127 C128 C129 170.1(15) 2_655 .
C124 C127 C126 C125 -170.2(14) 2_655 .
